# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664998710155487*${_u_distance} variable latticeconst_converted equal 2.8664998710155487*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649987101555 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000304937 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5178000982 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*1*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5178000982*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5178000982 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8561.4205 -8561.4205 -8632.0001 -8632.0001 273.15 273.15 23553.518 23553.518 3200.6599 3200.6599 1000 -8484.3253 -8484.3253 -8556.3927 -8556.3927 278.90851 278.90851 23457.607 23457.607 1470.0964 1470.0964 Loop time of 7.41843 on 1 procs for 1000 steps with 2000 atoms Performance: 11.647 ns/day, 2.061 hours/ns, 134.799 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2369 | 7.2369 | 7.2369 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14249 | 0.14249 | 0.14249 | 0.0 | 1.92 Other | | 0.01246 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8484.3253 -8484.3253 -8556.3927 -8556.3927 278.90851 278.90851 23457.607 23457.607 1470.0964 1470.0964 2000 -8487.4436 -8487.4436 -8557.9875 -8557.9875 273.01239 273.01239 23498.581 23498.581 -1762.5573 -1762.5573 Loop time of 7.81432 on 1 procs for 1000 steps with 2000 atoms Performance: 11.057 ns/day, 2.171 hours/ns, 127.970 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5486 | 7.5486 | 7.5486 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090033 | 0.090033 | 0.090033 | 0.0 | 1.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16342 | 0.16342 | 0.16342 | 0.0 | 2.09 Other | | 0.01223 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130044 ave 130044 max 130044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130044 Ave neighs/atom = 65.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8487.4436 -8487.4436 -8557.9875 -8557.9875 273.01239 273.01239 23498.581 23498.581 -1762.5573 -1762.5573 3000 -8486.1894 -8486.1894 -8555.1208 -8555.1208 266.77163 266.77163 23496.802 23496.802 -1516.8782 -1516.8782 Loop time of 7.75691 on 1 procs for 1000 steps with 2000 atoms Performance: 11.138 ns/day, 2.155 hours/ns, 128.917 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5161 | 7.5161 | 7.5161 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 2.61 Other | | 0.01199 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129724 ave 129724 max 129724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129724 Ave neighs/atom = 64.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8486.1894 -8486.1894 -8555.1208 -8555.1208 266.77163 266.77163 23496.802 23496.802 -1516.8782 -1516.8782 4000 -8486.5829 -8486.5829 -8557.9133 -8557.9133 276.05607 276.05607 23475.689 23475.689 1094.1468 1094.1468 Loop time of 7.87683 on 1 procs for 1000 steps with 2000 atoms Performance: 10.969 ns/day, 2.188 hours/ns, 126.955 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5741 | 7.5741 | 7.5741 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067777 | 0.067777 | 0.067777 | 0.0 | 0.86 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22257 | 0.22257 | 0.22257 | 0.0 | 2.83 Other | | 0.01233 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129970 ave 129970 max 129970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129970 Ave neighs/atom = 64.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8486.5829 -8486.5829 -8557.9133 -8557.9133 276.05607 276.05607 23475.689 23475.689 1094.1468 1094.1468 5000 -8486.1251 -8486.1251 -8555.2181 -8555.2181 267.39672 267.39672 23465.436 23465.436 556.34524 556.34524 Loop time of 7.26101 on 1 procs for 1000 steps with 2000 atoms Performance: 11.899 ns/day, 2.017 hours/ns, 137.722 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0162 | 7.0162 | 7.0162 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047926 | 0.047926 | 0.047926 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1842 | 0.1842 | 0.1842 | 0.0 | 2.54 Other | | 0.01264 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129944 ave 129944 max 129944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129944 Ave neighs/atom = 64.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304986513694, Press = 1107.18877725811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8486.1251 -8486.1251 -8555.2181 -8555.2181 267.39672 267.39672 23465.436 23465.436 556.34524 556.34524 6000 -8485.6045 -8485.6045 -8556.5223 -8556.5223 274.45897 274.45897 23485.031 23485.031 -135.19587 -135.19587 Loop time of 7.38957 on 1 procs for 1000 steps with 2000 atoms Performance: 11.692 ns/day, 2.053 hours/ns, 135.326 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1825 | 7.1825 | 7.1825 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 2.00 Other | | 0.03213 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130124 ave 130124 max 130124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130124 Ave neighs/atom = 65.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.164030327602, Press = 70.9492149366399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8485.6045 -8485.6045 -8556.5223 -8556.5223 274.45897 274.45897 23485.031 23485.031 -135.19587 -135.19587 7000 -8489.7802 -8489.7802 -8558.7459 -8558.7459 266.90446 266.90446 23504.949 23504.949 -1427.4026 -1427.4026 Loop time of 7.09446 on 1 procs for 1000 steps with 2000 atoms Performance: 12.179 ns/day, 1.971 hours/ns, 140.955 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8169 | 6.8169 | 6.8169 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19818 | 0.19818 | 0.19818 | 0.0 | 2.79 Other | | 0.03223 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129926 ave 129926 max 129926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129926 Ave neighs/atom = 64.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.325478521723, Press = 3.60544299015269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8489.7802 -8489.7802 -8558.7459 -8558.7459 266.90446 266.90446 23504.949 23504.949 -1427.4026 -1427.4026 8000 -8485.6039 -8485.6039 -8555.6576 -8555.6576 271.11505 271.11505 23471.229 23471.229 307.10613 307.10613 Loop time of 6.73148 on 1 procs for 1000 steps with 2000 atoms Performance: 12.835 ns/day, 1.870 hours/ns, 148.556 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5934 | 6.5934 | 6.5934 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099274 | 0.099274 | 0.099274 | 0.0 | 1.47 Other | | 0.01204 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129766 ave 129766 max 129766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129766 Ave neighs/atom = 64.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.86059619421, Press = 9.7700938262956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8485.6039 -8485.6039 -8555.6576 -8555.6576 271.11505 271.11505 23471.229 23471.229 307.10613 307.10613 9000 -8486.4064 -8486.4064 -8557.5224 -8557.5224 275.22618 275.22618 23484.206 23484.206 -85.714817 -85.714817 Loop time of 7.11778 on 1 procs for 1000 steps with 2000 atoms Performance: 12.139 ns/day, 1.977 hours/ns, 140.493 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8721 | 6.8721 | 6.8721 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066563 | 0.066563 | 0.066563 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 2.35 Other | | 0.01209 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129986 ave 129986 max 129986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129986 Ave neighs/atom = 64.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.396795541549, Press = 16.8406713039721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8486.4064 -8486.4064 -8557.5224 -8557.5224 275.22618 275.22618 23484.206 23484.206 -85.714817 -85.714817 10000 -8486.576 -8486.576 -8557.1782 -8557.1782 273.23787 273.23787 23516.386 23516.386 -2730.5504 -2730.5504 Loop time of 7.20785 on 1 procs for 1000 steps with 2000 atoms Performance: 11.987 ns/day, 2.002 hours/ns, 138.738 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0218 | 7.0218 | 7.0218 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02695 | 0.02695 | 0.02695 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 2.04 Other | | 0.0124 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 64.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.461999429285, Press = 9.28474668379907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8486.576 -8486.576 -8557.1782 -8557.1782 273.23787 273.23787 23516.386 23516.386 -2730.5504 -2730.5504 11000 -8488.2208 -8488.2208 -8557.5719 -8557.5719 268.39622 268.39622 23501.259 23501.259 -1530.4384 -1530.4384 Loop time of 7.89107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.949 ns/day, 2.192 hours/ns, 126.726 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6457 | 7.6457 | 7.6457 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16592 | 0.16592 | 0.16592 | 0.0 | 2.10 Other | | 0.03228 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129872 ave 129872 max 129872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129872 Ave neighs/atom = 64.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.684425812217, Press = 4.71592498415029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8488.2208 -8488.2208 -8557.5719 -8557.5719 268.39622 268.39622 23501.259 23501.259 -1530.4384 -1530.4384 12000 -8484.1006 -8484.1006 -8554.5721 -8554.5721 272.73201 272.73201 23470.001 23470.001 -9.9430591 -9.9430591 Loop time of 7.85373 on 1 procs for 1000 steps with 2000 atoms Performance: 11.001 ns/day, 2.182 hours/ns, 127.328 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5874 | 7.5874 | 7.5874 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 1.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 1.87 Other | | 0.01229 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129782 ave 129782 max 129782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129782 Ave neighs/atom = 64.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.595075807431, Press = 8.83765649770519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8484.1006 -8484.1006 -8554.5721 -8554.5721 272.73201 272.73201 23470.001 23470.001 -9.9430591 -9.9430591 13000 -8487.7145 -8487.7145 -8559.6514 -8559.6514 278.40292 278.40292 23472.549 23472.549 1088.6527 1088.6527 Loop time of 7.86753 on 1 procs for 1000 steps with 2000 atoms Performance: 10.982 ns/day, 2.185 hours/ns, 127.105 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6193 | 7.6193 | 7.6193 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 2.39 Other | | 0.03241 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130128 ave 130128 max 130128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130128 Ave neighs/atom = 65.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.648211920001, Press = 0.204630205420842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8487.7145 -8487.7145 -8559.6514 -8559.6514 278.40292 278.40292 23472.549 23472.549 1088.6527 1088.6527 14000 -8486.3394 -8486.3394 -8556.2526 -8556.2526 270.57108 270.57108 23485.696 23485.696 -179.50577 -179.50577 Loop time of 6.86235 on 1 procs for 1000 steps with 2000 atoms Performance: 12.590 ns/day, 1.906 hours/ns, 145.723 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6741 | 6.6741 | 6.6741 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06721 | 0.06721 | 0.06721 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 1.58 Other | | 0.0124 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 64.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.595090087993, Press = -2.10727254021481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8486.3394 -8486.3394 -8556.2526 -8556.2526 270.57108 270.57108 23485.696 23485.696 -179.50577 -179.50577 15000 -8483.5824 -8483.5824 -8555.5955 -8555.5955 278.69844 278.69844 23466.332 23466.332 1134.2039 1134.2039 Loop time of 6.67269 on 1 procs for 1000 steps with 2000 atoms Performance: 12.948 ns/day, 1.854 hours/ns, 149.865 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4512 | 6.4512 | 6.4512 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0472 | 0.0472 | 0.0472 | 0.0 | 0.71 Output | 0.014449 | 0.014449 | 0.014449 | 0.0 | 0.22 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 2.21 Other | | 0.01239 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129992 ave 129992 max 129992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129992 Ave neighs/atom = 64.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.531243759398, Press = 4.19385846672338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8483.5824 -8483.5824 -8555.5955 -8555.5955 278.69844 278.69844 23466.332 23466.332 1134.2039 1134.2039 16000 -8488.9995 -8488.9995 -8559.5299 -8559.5299 272.96009 272.96009 23465.011 23465.011 1471.6728 1471.6728 Loop time of 7.34953 on 1 procs for 1000 steps with 2000 atoms Performance: 11.756 ns/day, 2.042 hours/ns, 136.063 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1244 | 7.1244 | 7.1244 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 2.25 Other | | 0.03255 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130146 ave 130146 max 130146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130146 Ave neighs/atom = 65.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.527307682009, Press = 8.11878825759654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8488.9995 -8488.9995 -8559.5299 -8559.5299 272.96009 272.96009 23465.011 23465.011 1471.6728 1471.6728 17000 -8485.0145 -8485.0145 -8556.2382 -8556.2382 275.64308 275.64308 23485.307 23485.307 -134.40294 -134.40294 Loop time of 6.57595 on 1 procs for 1000 steps with 2000 atoms Performance: 13.139 ns/day, 1.827 hours/ns, 152.069 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3914 | 6.3914 | 6.3914 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 2.22 Other | | 0.01218 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129838 ave 129838 max 129838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129838 Ave neighs/atom = 64.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.466199169484, Press = 6.43725546737331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8485.0145 -8485.0145 -8556.2382 -8556.2382 275.64308 275.64308 23485.307 23485.307 -134.40294 -134.40294 18000 -8488.2991 -8488.2991 -8557.8633 -8557.8633 269.22052 269.22052 23522.038 23522.038 -2441.1922 -2441.1922 Loop time of 6.681 on 1 procs for 1000 steps with 2000 atoms Performance: 12.932 ns/day, 1.856 hours/ns, 149.678 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.495 | 6.495 | 6.495 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12673 | 0.12673 | 0.12673 | 0.0 | 1.90 Other | | 0.03218 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129846 ave 129846 max 129846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129846 Ave neighs/atom = 64.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.51932830482, Press = 1.9258436786236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8488.2991 -8488.2991 -8557.8633 -8557.8633 269.22052 269.22052 23522.038 23522.038 -2441.1922 -2441.1922 19000 -8485.117 -8485.117 -8556.3015 -8556.3015 275.49161 275.49161 23478.879 23478.879 373.37799 373.37799 Loop time of 7.87252 on 1 procs for 1000 steps with 2000 atoms Performance: 10.975 ns/day, 2.187 hours/ns, 127.024 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5769 | 7.5769 | 7.5769 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 3.26 Other | | 0.01214 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129498 ave 129498 max 129498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129498 Ave neighs/atom = 64.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.370351366399, Press = -1.23034998613098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8485.117 -8485.117 -8556.3015 -8556.3015 275.49161 275.49161 23478.879 23478.879 373.37799 373.37799 20000 -8488.1489 -8488.1489 -8560.7457 -8560.7457 280.95727 280.95727 23454.804 23454.804 2038.2893 2038.2893 Loop time of 5.99798 on 1 procs for 1000 steps with 2000 atoms Performance: 14.405 ns/day, 1.666 hours/ns, 166.723 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7717 | 5.7717 | 5.7717 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18699 | 0.18699 | 0.18699 | 0.0 | 3.12 Other | | 0.012 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129944 ave 129944 max 129944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129944 Ave neighs/atom = 64.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.347977270778, Press = 4.2861435670665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8488.1489 -8488.1489 -8560.7457 -8560.7457 280.95727 280.95727 23454.804 23454.804 2038.2893 2038.2893 21000 -8484.6204 -8484.6204 -8557.1563 -8557.1563 280.72138 280.72138 23467.557 23467.557 1110.5788 1110.5788 Loop time of 6.98776 on 1 procs for 1000 steps with 2000 atoms Performance: 12.364 ns/day, 1.941 hours/ns, 143.107 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7515 | 6.7515 | 6.7515 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067305 | 0.067305 | 0.067305 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096533 | 0.096533 | 0.096533 | 0.0 | 1.38 Other | | 0.07243 | | | 1.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129948 ave 129948 max 129948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129948 Ave neighs/atom = 64.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.386381670939, Press = 3.44676634406812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8484.6204 -8484.6204 -8557.1563 -8557.1563 280.72138 280.72138 23467.557 23467.557 1110.5788 1110.5788 22000 -8487.9677 -8487.9677 -8556.7625 -8556.7625 266.24327 266.24327 23495.104 23495.104 -1181.9358 -1181.9358 Loop time of 6.40949 on 1 procs for 1000 steps with 2000 atoms Performance: 13.480 ns/day, 1.780 hours/ns, 156.019 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2027 | 6.2027 | 6.2027 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0472 | 0.0472 | 0.0472 | 0.0 | 0.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14729 | 0.14729 | 0.14729 | 0.0 | 2.30 Other | | 0.01229 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129898 ave 129898 max 129898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129898 Ave neighs/atom = 64.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.495780526282, Press = 5.01710518895957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8487.9677 -8487.9677 -8556.7625 -8556.7625 266.24327 266.24327 23495.104 23495.104 -1181.9358 -1181.9358 23000 -8482.9748 -8482.9748 -8554.863 -8554.863 278.21474 278.21474 23469.111 23469.111 410.54449 410.54449 Loop time of 5.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 14.498 ns/day, 1.655 hours/ns, 167.799 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8003 | 5.8003 | 5.8003 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04847 | 0.04847 | 0.04847 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.098569 | 0.098569 | 0.098569 | 0.0 | 1.65 Other | | 0.01217 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 64.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.635917442458, Press = -0.487462839340954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8482.9748 -8482.9748 -8554.863 -8554.863 278.21474 278.21474 23469.111 23469.111 410.54449 410.54449 24000 -8487.5091 -8487.5091 -8555.8196 -8555.8196 264.36873 264.36873 23480.932 23480.932 -501.12531 -501.12531 Loop time of 6.76532 on 1 procs for 1000 steps with 2000 atoms Performance: 12.771 ns/day, 1.879 hours/ns, 147.813 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5503 | 6.5503 | 6.5503 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026935 | 0.026935 | 0.026935 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 2.16 Other | | 0.0421 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130120 ave 130120 max 130120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130120 Ave neighs/atom = 65.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.72646414669, Press = 0.906624047786277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8487.5091 -8487.5091 -8555.8196 -8555.8196 264.36873 264.36873 23480.932 23480.932 -501.12531 -501.12531 25000 -8486.85 -8486.85 -8557.4343 -8557.4343 273.16855 273.16855 23477.084 23477.084 596.44616 596.44616 Loop time of 5.53917 on 1 procs for 1000 steps with 2000 atoms Performance: 15.598 ns/day, 1.539 hours/ns, 180.533 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2815 | 5.2815 | 5.2815 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09754 | 0.09754 | 0.09754 | 0.0 | 1.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 2.67 Other | | 0.01225 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129990 ave 129990 max 129990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129990 Ave neighs/atom = 64.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.614829499476, Press = 4.62097988329227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8486.85 -8486.85 -8557.4343 -8557.4343 273.16855 273.16855 23477.084 23477.084 596.44616 596.44616 26000 -8484.9131 -8484.9131 -8556.439 -8556.439 276.81296 276.81296 23486.526 23486.526 -521.25144 -521.25144 Loop time of 7.03201 on 1 procs for 1000 steps with 2000 atoms Performance: 12.287 ns/day, 1.953 hours/ns, 142.207 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.843 | 6.843 | 6.843 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 2.11 Other | | 0.01264 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130010 ave 130010 max 130010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130010 Ave neighs/atom = 65.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.645218516881, Press = 2.70070508208047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8484.9131 -8484.9131 -8556.439 -8556.439 276.81296 276.81296 23486.526 23486.526 -521.25144 -521.25144 27000 -8486.3581 -8486.3581 -8557.2796 -8557.2796 274.47344 274.47344 23481.362 23481.362 44.335769 44.335769 Loop time of 4.79209 on 1 procs for 1000 steps with 2000 atoms Performance: 18.030 ns/day, 1.331 hours/ns, 208.677 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6453 | 4.6453 | 4.6453 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 0.57 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 2.24 Other | | 0.01216 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129896 ave 129896 max 129896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129896 Ave neighs/atom = 64.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.634130728702, Press = -1.68409046941192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8486.3581 -8486.3581 -8557.2796 -8557.2796 274.47344 274.47344 23481.362 23481.362 44.335769 44.335769 28000 -8484.9395 -8484.9395 -8556.5666 -8556.5666 277.20441 277.20441 23455.476 23455.476 1973.7437 1973.7437 Loop time of 5.22921 on 1 procs for 1000 steps with 2000 atoms Performance: 16.523 ns/day, 1.453 hours/ns, 191.234 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0834 | 5.0834 | 5.0834 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10684 | 0.10684 | 0.10684 | 0.0 | 2.04 Other | | 0.01205 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129962 ave 129962 max 129962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129962 Ave neighs/atom = 64.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.622060288144, Press = -0.500915117619384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8484.9395 -8484.9395 -8556.5666 -8556.5666 277.20441 277.20441 23455.476 23455.476 1973.7437 1973.7437 29000 -8488.547 -8488.547 -8558.3179 -8558.3179 270.02055 270.02055 23451.834 23451.834 2526.8288 2526.8288 Loop time of 7.54678 on 1 procs for 1000 steps with 2000 atoms Performance: 11.449 ns/day, 2.096 hours/ns, 132.507 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2489 | 7.2489 | 7.2489 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046882 | 0.046882 | 0.046882 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23833 | 0.23833 | 0.23833 | 0.0 | 3.16 Other | | 0.01268 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130076 ave 130076 max 130076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130076 Ave neighs/atom = 65.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.60582903795, Press = 2.31792122423203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8488.547 -8488.547 -8558.3179 -8558.3179 270.02055 270.02055 23451.834 23451.834 2526.8288 2526.8288 30000 -8483.5692 -8483.5692 -8556.181 -8556.181 281.01521 281.01521 23483.893 23483.893 -61.186749 -61.186749 Loop time of 6.35781 on 1 procs for 1000 steps with 2000 atoms Performance: 13.590 ns/day, 1.766 hours/ns, 157.287 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1877 | 6.1877 | 6.1877 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1114 | 0.1114 | 0.1114 | 0.0 | 1.75 Other | | 0.03221 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129984 ave 129984 max 129984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129984 Ave neighs/atom = 64.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.68788550611, Press = 3.10846952395441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8483.5692 -8483.5692 -8556.181 -8556.181 281.01521 281.01521 23483.893 23483.893 -61.186749 -61.186749 31000 -8486.6496 -8486.6496 -8555.7132 -8555.7132 267.28339 267.28339 23503.224 23503.224 -1846.0096 -1846.0096 Loop time of 7.82541 on 1 procs for 1000 steps with 2000 atoms Performance: 11.041 ns/day, 2.174 hours/ns, 127.789 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3748 | 7.3748 | 7.3748 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 1.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29102 | 0.29102 | 0.29102 | 0.0 | 3.72 Other | | 0.0324 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129940 ave 129940 max 129940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129940 Ave neighs/atom = 64.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.746378275675, Press = 0.243325416308053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8486.6496 -8486.6496 -8555.7132 -8555.7132 267.28339 267.28339 23503.224 23503.224 -1846.0096 -1846.0096 32000 -8485.3205 -8485.3205 -8555.8527 -8555.8527 272.96696 272.96696 23458.741 23458.741 1510.1425 1510.1425 Loop time of 7.86224 on 1 procs for 1000 steps with 2000 atoms Performance: 10.989 ns/day, 2.184 hours/ns, 127.190 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.495 | 7.495 | 7.495 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086947 | 0.086947 | 0.086947 | 0.0 | 1.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26803 | 0.26803 | 0.26803 | 0.0 | 3.41 Other | | 0.01223 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129860 ave 129860 max 129860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129860 Ave neighs/atom = 64.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.831577220895, Press = -0.343602389758676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8485.3205 -8485.3205 -8555.8527 -8555.8527 272.96696 272.96696 23458.741 23458.741 1510.1425 1510.1425 33000 -8482.9321 -8482.9321 -8554.4376 -8554.4376 276.73348 276.73348 23440.98 23440.98 2245.5382 2245.5382 Loop time of 7.71098 on 1 procs for 1000 steps with 2000 atoms Performance: 11.205 ns/day, 2.142 hours/ns, 129.685 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4453 | 7.4453 | 7.4453 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047025 | 0.047025 | 0.047025 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18662 | 0.18662 | 0.18662 | 0.0 | 2.42 Other | | 0.03203 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130176 ave 130176 max 130176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130176 Ave neighs/atom = 65.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.819549315059, Press = 1.75434129220231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8482.9321 -8482.9321 -8554.4376 -8554.4376 276.73348 276.73348 23440.98 23440.98 2245.5382 2245.5382 34000 -8486.8944 -8486.8944 -8556.6656 -8556.6656 270.02172 270.02172 23479.954 23479.954 -50.50697 -50.50697 Loop time of 7.878 on 1 procs for 1000 steps with 2000 atoms Performance: 10.967 ns/day, 2.188 hours/ns, 126.936 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6948 | 7.6948 | 7.6948 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1448 | 0.1448 | 0.1448 | 0.0 | 1.84 Other | | 0.0121 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130426 ave 130426 max 130426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130426 Ave neighs/atom = 65.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.900343343418, Press = 1.38929144280978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8486.8944 -8486.8944 -8556.6656 -8556.6656 270.02172 270.02172 23479.954 23479.954 -50.50697 -50.50697 35000 -8482.9996 -8482.9996 -8556.4817 -8556.4817 284.3836 284.3836 23479.333 23479.333 218.88978 218.88978 Loop time of 7.85807 on 1 procs for 1000 steps with 2000 atoms Performance: 10.995 ns/day, 2.183 hours/ns, 127.258 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5691 | 7.5691 | 7.5691 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22967 | 0.22967 | 0.22967 | 0.0 | 2.92 Other | | 0.03232 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130016 ave 130016 max 130016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130016 Ave neighs/atom = 65.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.982134694431, Press = 2.52714784445561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8482.9996 -8482.9996 -8556.4817 -8556.4817 284.3836 284.3836 23479.333 23479.333 218.88978 218.88978 36000 -8487.816 -8487.816 -8558.3913 -8558.3913 273.13401 273.13401 23532.317 23532.317 -3317.9108 -3317.9108 Loop time of 6.57298 on 1 procs for 1000 steps with 2000 atoms Performance: 13.145 ns/day, 1.826 hours/ns, 152.138 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3697 | 6.3697 | 6.3697 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066357 | 0.066357 | 0.066357 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 1.90 Other | | 0.01206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130004 ave 130004 max 130004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130004 Ave neighs/atom = 65.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.01202043076, Press = 2.22187109532258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8487.816 -8487.816 -8558.3913 -8558.3913 273.13401 273.13401 23532.317 23532.317 -3317.9108 -3317.9108 37000 -8485.8403 -8485.8403 -8558.4087 -8558.4087 280.84725 280.84725 23513.5 23513.5 -1787.022 -1787.022 Loop time of 5.73646 on 1 procs for 1000 steps with 2000 atoms Performance: 15.062 ns/day, 1.593 hours/ns, 174.323 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.581 | 5.581 | 5.581 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056959 | 0.056959 | 0.056959 | 0.0 | 0.99 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.086278 | 0.086278 | 0.086278 | 0.0 | 1.50 Other | | 0.0122 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129624 ave 129624 max 129624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129624 Ave neighs/atom = 64.812 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.962141099146, Press = 0.750359656332454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8485.8403 -8485.8403 -8558.4087 -8558.4087 280.84725 280.84725 23513.5 23513.5 -1787.022 -1787.022 38000 -8486.8047 -8486.8047 -8558.0579 -8558.0579 275.75722 275.75722 23496.428 23496.428 -531.379 -531.379 Loop time of 8.46448 on 1 procs for 1000 steps with 2000 atoms Performance: 10.207 ns/day, 2.351 hours/ns, 118.141 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2484 | 8.2484 | 8.2484 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1779 | 0.1779 | 0.1779 | 0.0 | 2.10 Other | | 0.01195 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129692 ave 129692 max 129692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129692 Ave neighs/atom = 64.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.983237150274, Press = 0.866555948590991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8486.8047 -8486.8047 -8558.0579 -8558.0579 275.75722 275.75722 23496.428 23496.428 -531.379 -531.379 39000 -8489.0081 -8489.0081 -8556.8854 -8556.8854 262.69207 262.69207 23460.638 23460.638 1410.71 1410.71 Loop time of 9.25183 on 1 procs for 1000 steps with 2000 atoms Performance: 9.339 ns/day, 2.570 hours/ns, 108.087 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9271 | 8.9271 | 8.9271 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 2.87 Other | | 0.03342 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129670 ave 129670 max 129670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129670 Ave neighs/atom = 64.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.918892324707, Press = 1.71724278715752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8489.0081 -8489.0081 -8556.8854 -8556.8854 262.69207 262.69207 23460.638 23460.638 1410.71 1410.71 40000 -8484.7796 -8484.7796 -8554.682 -8554.682 270.5296 270.5296 23495.453 23495.453 -1520.4651 -1520.4651 Loop time of 9.65034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.623 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3167 | 9.3167 | 9.3167 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046166 | 0.046166 | 0.046166 | 0.0 | 0.48 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.27521 | 0.27521 | 0.27521 | 0.0 | 2.85 Other | | 0.01221 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130032 ave 130032 max 130032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130032 Ave neighs/atom = 65.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951301241121, Press = 3.26556584833423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8484.7796 -8484.7796 -8554.682 -8554.682 270.5296 270.5296 23495.453 23495.453 -1520.4651 -1520.4651 41000 -8488.2033 -8488.2033 -8558.7498 -8558.7498 273.02197 273.02197 23486.325 23486.325 -78.006529 -78.006529 Loop time of 9.12079 on 1 procs for 1000 steps with 2000 atoms Performance: 9.473 ns/day, 2.534 hours/ns, 109.640 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7833 | 8.7833 | 8.7833 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075833 | 0.075833 | 0.075833 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 2.52 Other | | 0.03216 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130128 ave 130128 max 130128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130128 Ave neighs/atom = 65.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939018315388, Press = 0.256410531434507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8488.2033 -8488.2033 -8558.7498 -8558.7498 273.02197 273.02197 23486.325 23486.325 -78.006529 -78.006529 42000 -8485.6554 -8485.6554 -8556.8729 -8556.8729 275.61886 275.61886 23445.969 23445.969 2544.5361 2544.5361 Loop time of 9.2544 on 1 procs for 1000 steps with 2000 atoms Performance: 9.336 ns/day, 2.571 hours/ns, 108.057 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8193 | 8.8193 | 8.8193 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 1.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29658 | 0.29658 | 0.29658 | 0.0 | 3.20 Other | | 0.01199 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129962 ave 129962 max 129962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129962 Ave neighs/atom = 64.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.963941175932, Press = 0.551623234535275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8485.6554 -8485.6554 -8556.8729 -8556.8729 275.61886 275.61886 23445.969 23445.969 2544.5361 2544.5361 43000 -8485.2361 -8485.2361 -8556.2443 -8556.2443 274.80894 274.80894 23459.846 23459.846 1438.0266 1438.0266 Loop time of 8.70896 on 1 procs for 1000 steps with 2000 atoms Performance: 9.921 ns/day, 2.419 hours/ns, 114.824 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4659 | 8.4659 | 8.4659 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06604 | 0.06604 | 0.06604 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 1.90 Other | | 0.01171 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 65.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.95158685449, Press = 2.01126005370056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8485.2361 -8485.2361 -8556.2443 -8556.2443 274.80894 274.80894 23459.846 23459.846 1438.0266 1438.0266 44000 -8486.5807 -8486.5807 -8557.2434 -8557.2434 273.47229 273.47229 23508.798 23508.798 -1873.6255 -1873.6255 Loop time of 8.85806 on 1 procs for 1000 steps with 2000 atoms Performance: 9.754 ns/day, 2.461 hours/ns, 112.892 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.52 | 8.52 | 8.52 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097808 | 0.097808 | 0.097808 | 0.0 | 1.10 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.20769 | 0.20769 | 0.20769 | 0.0 | 2.34 Other | | 0.0325 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130124 ave 130124 max 130124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130124 Ave neighs/atom = 65.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.017105022489, Press = 2.44224580985843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8486.5807 -8486.5807 -8557.2434 -8557.2434 273.47229 273.47229 23508.798 23508.798 -1873.6255 -1873.6255 45000 -8484.032 -8484.032 -8555.2406 -8555.2406 275.58485 275.58485 23515.555 23515.555 -2665.6524 -2665.6524 Loop time of 9.91255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.716 ns/day, 2.753 hours/ns, 100.882 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5447 | 9.5447 | 9.5447 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026928 | 0.026928 | 0.026928 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30814 | 0.30814 | 0.30814 | 0.0 | 3.11 Other | | 0.03277 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129868 ave 129868 max 129868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129868 Ave neighs/atom = 64.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23481.8710674386 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0