# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147199973464012*${_u_distance} variable latticeconst_converted equal 3.147199973464012*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14719997346401 Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.472 31.472 31.472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000303984 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31172.5992775416 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31172.5992775416*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31172.5992775416 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13553.917 -13553.917 -13640 -13640 333.15 333.15 31172.599 31172.599 2949.5936 2949.5936 1000 -13471.579 -13471.579 -13553.24 -13553.24 316.03785 316.03785 31178.125 31178.125 -4425.429 -4425.429 Loop time of 7.91598 on 1 procs for 1000 steps with 2000 atoms Performance: 10.915 ns/day, 2.199 hours/ns, 126.327 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5861 | 7.5861 | 7.5861 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097946 | 0.097946 | 0.097946 | 0.0 | 1.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20171 | 0.20171 | 0.20171 | 0.0 | 2.55 Other | | 0.03018 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13471.579 -13471.579 -13553.24 -13553.24 316.03785 316.03785 31178.125 31178.125 -4425.429 -4425.429 2000 -13466.843 -13466.843 -13555.947 -13555.947 344.84257 344.84257 31155.657 31155.657 -1462.0267 -1462.0267 Loop time of 8.95691 on 1 procs for 1000 steps with 2000 atoms Performance: 9.646 ns/day, 2.488 hours/ns, 111.646 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6054 | 8.6054 | 8.6054 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059154 | 0.059154 | 0.059154 | 0.0 | 0.66 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.20164 | 0.20164 | 0.20164 | 0.0 | 2.25 Other | | 0.09063 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118566 ave 118566 max 118566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118566 Ave neighs/atom = 59.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13466.843 -13466.843 -13555.947 -13555.947 344.84257 344.84257 31155.657 31155.657 -1462.0267 -1462.0267 3000 -13472.693 -13472.693 -13557.035 -13557.035 326.41316 326.41316 31136.049 31136.049 326.89545 326.89545 Loop time of 8.98593 on 1 procs for 1000 steps with 2000 atoms Performance: 9.615 ns/day, 2.496 hours/ns, 111.285 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6746 | 8.6746 | 8.6746 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20152 | 0.20152 | 0.20152 | 0.0 | 2.24 Other | | 0.07045 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118730 ave 118730 max 118730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118730 Ave neighs/atom = 59.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13472.693 -13472.693 -13557.035 -13557.035 326.41316 326.41316 31136.049 31136.049 326.89545 326.89545 4000 -13466.52 -13466.52 -13555.5 -13555.5 344.36371 344.36371 31168.123 31168.123 -2664.1453 -2664.1453 Loop time of 9.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 9.558 ns/day, 2.511 hours/ns, 110.622 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7279 | 8.7279 | 8.7279 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059336 | 0.059336 | 0.059336 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24201 | 0.24201 | 0.24201 | 0.0 | 2.68 Other | | 0.01052 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118726 ave 118726 max 118726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118726 Ave neighs/atom = 59.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13466.52 -13466.52 -13555.5 -13555.5 344.36371 344.36371 31168.123 31168.123 -2664.1453 -2664.1453 5000 -13472.117 -13472.117 -13555.326 -13555.326 322.02961 322.02961 31181.819 31181.819 -4637.271 -4637.271 Loop time of 8.9289 on 1 procs for 1000 steps with 2000 atoms Performance: 9.676 ns/day, 2.480 hours/ns, 111.996 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5969 | 8.5969 | 8.5969 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079 | 0.079 | 0.079 | 0.0 | 0.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2424 | 0.2424 | 0.2424 | 0.0 | 2.71 Other | | 0.0106 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072 ave 3072 max 3072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118588 ave 118588 max 118588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118588 Ave neighs/atom = 59.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 324.10522029843, Press = 252.03158205878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13472.117 -13472.117 -13555.326 -13555.326 322.02961 322.02961 31181.819 31181.819 -4637.271 -4637.271 6000 -13468.802 -13468.802 -13554.989 -13554.989 333.55166 333.55166 31142.305 31142.305 49.398178 49.398178 Loop time of 9.03239 on 1 procs for 1000 steps with 2000 atoms Performance: 9.566 ns/day, 2.509 hours/ns, 110.713 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5766 | 8.5766 | 8.5766 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099501 | 0.099501 | 0.099501 | 0.0 | 1.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34569 | 0.34569 | 0.34569 | 0.0 | 3.83 Other | | 0.01059 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118606 ave 118606 max 118606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118606 Ave neighs/atom = 59.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.226559322498, Press = 38.8019892300118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13468.802 -13468.802 -13554.989 -13554.989 333.55166 333.55166 31142.305 31142.305 49.398178 49.398178 7000 -13472.103 -13472.103 -13557.065 -13557.065 328.8117 328.8117 31131.593 31131.593 1450.4135 1450.4135 Loop time of 8.93415 on 1 procs for 1000 steps with 2000 atoms Performance: 9.671 ns/day, 2.482 hours/ns, 111.930 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5591 | 8.5591 | 8.5591 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07945 | 0.07945 | 0.07945 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22491 | 0.22491 | 0.22491 | 0.0 | 2.52 Other | | 0.07069 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.4204365435, Press = -11.3500869458797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13472.103 -13472.103 -13557.065 -13557.065 328.8117 328.8117 31131.593 31131.593 1450.4135 1450.4135 8000 -13467.713 -13467.713 -13553.793 -13553.793 333.13704 333.13704 31131.231 31131.231 639.81744 639.81744 Loop time of 9.086 on 1 procs for 1000 steps with 2000 atoms Performance: 9.509 ns/day, 2.524 hours/ns, 110.059 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7292 | 8.7292 | 8.7292 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059534 | 0.059534 | 0.059534 | 0.0 | 0.66 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2866 | 0.2866 | 0.2866 | 0.0 | 3.15 Other | | 0.0106 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118686 ave 118686 max 118686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118686 Ave neighs/atom = 59.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.482875348803, Press = 26.5193018329275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13467.713 -13467.713 -13553.793 -13553.793 333.13704 333.13704 31131.231 31131.231 639.81744 639.81744 9000 -13469.28 -13469.28 -13555.419 -13555.419 333.36449 333.36449 31127.733 31127.733 1578.6185 1578.6185 Loop time of 9.11885 on 1 procs for 1000 steps with 2000 atoms Performance: 9.475 ns/day, 2.533 hours/ns, 109.663 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7824 | 8.7824 | 8.7824 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05965 | 0.05965 | 0.05965 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2461 | 0.2461 | 0.2461 | 0.0 | 2.70 Other | | 0.0307 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118764 ave 118764 max 118764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118764 Ave neighs/atom = 59.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.114813415818, Press = 14.1426412332439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13469.28 -13469.28 -13555.419 -13555.419 333.36449 333.36449 31127.733 31127.733 1578.6185 1578.6185 10000 -13466.135 -13466.135 -13554.043 -13554.043 340.21328 340.21328 31125.952 31125.952 1700.8749 1700.8749 Loop time of 9.07582 on 1 procs for 1000 steps with 2000 atoms Performance: 9.520 ns/day, 2.521 hours/ns, 110.183 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6798 | 8.6798 | 8.6798 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059748 | 0.059748 | 0.059748 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30566 | 0.30566 | 0.30566 | 0.0 | 3.37 Other | | 0.03062 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118808 ave 118808 max 118808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118808 Ave neighs/atom = 59.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.043654309658, Press = 26.138570293722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13466.135 -13466.135 -13554.043 -13554.043 340.21328 340.21328 31125.952 31125.952 1700.8749 1700.8749 11000 -13469.09 -13469.09 -13555.942 -13555.942 336.12489 336.12489 31148.88 31148.88 -657.6118 -657.6118 Loop time of 9.01421 on 1 procs for 1000 steps with 2000 atoms Performance: 9.585 ns/day, 2.504 hours/ns, 110.936 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7199 | 8.7199 | 8.7199 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18466 | 0.18466 | 0.18466 | 0.0 | 2.05 Other | | 0.07042 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118818 ave 118818 max 118818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118818 Ave neighs/atom = 59.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.143521228999, Press = 14.255342963817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13469.09 -13469.09 -13555.942 -13555.942 336.12489 336.12489 31148.88 31148.88 -657.6118 -657.6118 12000 -13471.767 -13471.767 -13556.348 -13556.348 327.33521 327.33521 31131.544 31131.544 1165.7081 1165.7081 Loop time of 8.96822 on 1 procs for 1000 steps with 2000 atoms Performance: 9.634 ns/day, 2.491 hours/ns, 111.505 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4532 | 8.4532 | 8.4532 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099479 | 0.099479 | 0.099479 | 0.0 | 1.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 4.29 Other | | 0.03048 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3082 ave 3082 max 3082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118690 ave 118690 max 118690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118690 Ave neighs/atom = 59.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.228535743769, Press = 6.33648912902908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13471.767 -13471.767 -13556.348 -13556.348 327.33521 327.33521 31131.544 31131.544 1165.7081 1165.7081 13000 -13469.468 -13469.468 -13553.522 -13553.522 325.30028 325.30028 31110.649 31110.649 2663.314 2663.314 Loop time of 8.77661 on 1 procs for 1000 steps with 2000 atoms Performance: 9.844 ns/day, 2.438 hours/ns, 113.939 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5414 | 8.5414 | 8.5414 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079548 | 0.079548 | 0.079548 | 0.0 | 0.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14511 | 0.14511 | 0.14511 | 0.0 | 1.65 Other | | 0.01056 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118760 ave 118760 max 118760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118760 Ave neighs/atom = 59.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.276497530663, Press = 1.79171311236902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13469.468 -13469.468 -13553.522 -13553.522 325.30028 325.30028 31110.649 31110.649 2663.314 2663.314 14000 -13467.816 -13467.816 -13552.781 -13552.781 328.8231 328.8231 31103.077 31103.077 3064.95 3064.95 Loop time of 8.81083 on 1 procs for 1000 steps with 2000 atoms Performance: 9.806 ns/day, 2.447 hours/ns, 113.497 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4753 | 8.4753 | 8.4753 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2655 | 0.2655 | 0.2655 | 0.0 | 3.01 Other | | 0.03052 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118812 ave 118812 max 118812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118812 Ave neighs/atom = 59.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.643202492753, Press = 9.00073676446017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13467.816 -13467.816 -13552.781 -13552.781 328.8231 328.8231 31103.077 31103.077 3064.95 3064.95 15000 -13469.709 -13469.709 -13556.658 -13556.658 336.50053 336.50053 31110.35 31110.35 2970.471 2970.471 Loop time of 8.68177 on 1 procs for 1000 steps with 2000 atoms Performance: 9.952 ns/day, 2.412 hours/ns, 115.184 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2598 | 8.2598 | 8.2598 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089648 | 0.089648 | 0.089648 | 0.0 | 1.03 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32178 | 0.32178 | 0.32178 | 0.0 | 3.71 Other | | 0.01053 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118948 ave 118948 max 118948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118948 Ave neighs/atom = 59.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.427811263651, Press = 6.24642396563125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13469.709 -13469.709 -13556.658 -13556.658 336.50053 336.50053 31110.35 31110.35 2970.471 2970.471 16000 -13466.032 -13466.032 -13552.893 -13552.893 336.16456 336.16456 31141.795 31141.795 -876.79812 -876.79812 Loop time of 7.83145 on 1 procs for 1000 steps with 2000 atoms Performance: 11.032 ns/day, 2.175 hours/ns, 127.690 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5465 | 7.5465 | 7.5465 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25453 | 0.25453 | 0.25453 | 0.0 | 3.25 Other | | 0.01054 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118872 ave 118872 max 118872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118872 Ave neighs/atom = 59.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.44743516434, Press = 0.724281642271122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13466.032 -13466.032 -13552.893 -13552.893 336.16456 336.16456 31141.795 31141.795 -876.79812 -876.79812 17000 -13470.61 -13470.61 -13555.028 -13555.028 326.70664 326.70664 31129.064 31129.064 1007.1712 1007.1712 Loop time of 8.04833 on 1 procs for 1000 steps with 2000 atoms Performance: 10.735 ns/day, 2.236 hours/ns, 124.249 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8131 | 7.8131 | 7.8131 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019525 | 0.019525 | 0.019525 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18506 | 0.18506 | 0.18506 | 0.0 | 2.30 Other | | 0.03058 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118790 ave 118790 max 118790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118790 Ave neighs/atom = 59.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.644755975228, Press = 3.54464106811922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13470.61 -13470.61 -13555.028 -13555.028 326.70664 326.70664 31129.064 31129.064 1007.1712 1007.1712 18000 -13467.752 -13467.752 -13555.201 -13555.201 338.43633 338.43633 31129.908 31129.908 550.53241 550.53241 Loop time of 7.87234 on 1 procs for 1000 steps with 2000 atoms Performance: 10.975 ns/day, 2.187 hours/ns, 127.027 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4267 | 7.4267 | 7.4267 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 1.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30535 | 0.30535 | 0.30535 | 0.0 | 3.88 Other | | 0.03062 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118764 ave 118764 max 118764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118764 Ave neighs/atom = 59.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.711955713172, Press = 7.45352234761415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13467.752 -13467.752 -13555.201 -13555.201 338.43633 338.43633 31129.908 31129.908 550.53241 550.53241 19000 -13465.697 -13465.697 -13553.66 -13553.66 340.42569 340.42569 31138.24 31138.24 -161.87698 -161.87698 Loop time of 7.86991 on 1 procs for 1000 steps with 2000 atoms Performance: 10.979 ns/day, 2.186 hours/ns, 127.066 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5054 | 7.5054 | 7.5054 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089502 | 0.089502 | 0.089502 | 0.0 | 1.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 3.36 Other | | 0.01048 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118822 ave 118822 max 118822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118822 Ave neighs/atom = 59.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.6312612743, Press = 3.55519655327169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13465.697 -13465.697 -13553.66 -13553.66 340.42569 340.42569 31138.24 31138.24 -161.87698 -161.87698 20000 -13469.861 -13469.861 -13555.361 -13555.361 330.89302 330.89302 31135.331 31135.331 212.83063 212.83063 Loop time of 8.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 10.677 ns/day, 2.248 hours/ns, 123.573 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7124 | 7.7124 | 7.7124 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079656 | 0.079656 | 0.079656 | 0.0 | 0.98 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2698 | 0.2698 | 0.2698 | 0.0 | 3.33 Other | | 0.03054 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118838 ave 118838 max 118838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118838 Ave neighs/atom = 59.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.782884815473, Press = -1.58232971452174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13469.861 -13469.861 -13555.361 -13555.361 330.89302 330.89302 31135.331 31135.331 212.83063 212.83063 21000 -13468.236 -13468.236 -13553.361 -13553.361 329.4402 329.4402 31114.4 31114.4 2040.4163 2040.4163 Loop time of 7.51521 on 1 procs for 1000 steps with 2000 atoms Performance: 11.497 ns/day, 2.088 hours/ns, 133.063 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0618 | 7.0618 | 7.0618 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059112 | 0.059112 | 0.059112 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30379 | 0.30379 | 0.30379 | 0.0 | 4.04 Other | | 0.09048 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3093 ave 3093 max 3093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118762 ave 118762 max 118762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118762 Ave neighs/atom = 59.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.752071559635, Press = 2.19316467745163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13468.236 -13468.236 -13553.361 -13553.361 329.4402 329.4402 31114.4 31114.4 2040.4163 2040.4163 22000 -13475.976 -13475.976 -13559.476 -13559.476 323.15498 323.15498 31138.601 31138.601 493.51579 493.51579 Loop time of 7.96849 on 1 procs for 1000 steps with 2000 atoms Performance: 10.843 ns/day, 2.213 hours/ns, 125.494 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5532 | 7.5532 | 7.5532 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099725 | 0.099725 | 0.099725 | 0.0 | 1.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 3.07 Other | | 0.07061 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118900 ave 118900 max 118900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118900 Ave neighs/atom = 59.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.633683578477, Press = 6.19089540492543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13475.976 -13475.976 -13559.476 -13559.476 323.15498 323.15498 31138.601 31138.601 493.51579 493.51579 23000 -13468.493 -13468.493 -13553.29 -13553.29 328.17272 328.17272 31132.814 31132.814 388.01041 388.01041 Loop time of 8.21136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.522 ns/day, 2.281 hours/ns, 121.783 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9751 | 7.9751 | 7.9751 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039698 | 0.039698 | 0.039698 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 1.77 Other | | 0.05085 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118708 ave 118708 max 118708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118708 Ave neighs/atom = 59.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.488934712425, Press = 6.28056531096087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13468.493 -13468.493 -13553.29 -13553.29 328.17272 328.17272 31132.814 31132.814 388.01041 388.01041 24000 -13467.017 -13467.017 -13555.576 -13555.576 342.73112 342.73112 31148.325 31148.325 -802.65287 -802.65287 Loop time of 7.69791 on 1 procs for 1000 steps with 2000 atoms Performance: 11.224 ns/day, 2.138 hours/ns, 129.905 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3029 | 7.3029 | 7.3029 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059428 | 0.059428 | 0.059428 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30496 | 0.30496 | 0.30496 | 0.0 | 3.96 Other | | 0.03055 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118838 ave 118838 max 118838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118838 Ave neighs/atom = 59.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.524582637097, Press = 7.44759665969005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13467.017 -13467.017 -13555.576 -13555.576 342.73112 342.73112 31148.325 31148.325 -802.65287 -802.65287 25000 -13468.222 -13468.222 -13553.813 -13553.813 331.24417 331.24417 31160.698 31160.698 -2490.119 -2490.119 Loop time of 7.49664 on 1 procs for 1000 steps with 2000 atoms Performance: 11.525 ns/day, 2.082 hours/ns, 133.393 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1512 | 7.1512 | 7.1512 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059392 | 0.059392 | 0.059392 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23459 | 0.23459 | 0.23459 | 0.0 | 3.13 Other | | 0.05146 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118718 ave 118718 max 118718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118718 Ave neighs/atom = 59.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.476650750496, Press = 7.03969881439393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13468.222 -13468.222 -13553.813 -13553.813 331.24417 331.24417 31160.698 31160.698 -2490.119 -2490.119 26000 -13471.529 -13471.529 -13555.487 -13555.487 324.92368 324.92368 31167.642 31167.642 -2539.739 -2539.739 Loop time of 7.87233 on 1 procs for 1000 steps with 2000 atoms Performance: 10.975 ns/day, 2.187 hours/ns, 127.027 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6181 | 7.6181 | 7.6181 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20492 | 0.20492 | 0.20492 | 0.0 | 2.60 Other | | 0.01032 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3065 ave 3065 max 3065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118734 ave 118734 max 118734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118734 Ave neighs/atom = 59.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.53608390753, Press = 4.53437515126406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13471.529 -13471.529 -13555.487 -13555.487 324.92368 324.92368 31167.642 31167.642 -2539.739 -2539.739 27000 -13469.249 -13469.249 -13556.002 -13556.002 335.74363 335.74363 31148.311 31148.311 -451.20064 -451.20064 Loop time of 7.22196 on 1 procs for 1000 steps with 2000 atoms Performance: 11.964 ns/day, 2.006 hours/ns, 138.466 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8672 | 6.8672 | 6.8672 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28494 | 0.28494 | 0.28494 | 0.0 | 3.95 Other | | 0.03056 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118650 ave 118650 max 118650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118650 Ave neighs/atom = 59.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.524201075571, Press = 2.72555296863204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13469.249 -13469.249 -13556.002 -13556.002 335.74363 335.74363 31148.311 31148.311 -451.20064 -451.20064 28000 -13473.806 -13473.806 -13558.613 -13558.613 328.21149 328.21149 31136.892 31136.892 535.08093 535.08093 Loop time of 7.61094 on 1 procs for 1000 steps with 2000 atoms Performance: 11.352 ns/day, 2.114 hours/ns, 131.390 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2391 | 7.2391 | 7.2391 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079507 | 0.079507 | 0.079507 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28195 | 0.28195 | 0.28195 | 0.0 | 3.70 Other | | 0.01033 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.421156931194, Press = 1.96184194261264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13473.806 -13473.806 -13558.613 -13558.613 328.21149 328.21149 31136.892 31136.892 535.08093 535.08093 29000 -13470.12 -13470.12 -13555.483 -13555.483 330.36464 330.36464 31115.435 31115.435 2508.2046 2508.2046 Loop time of 7.06592 on 1 procs for 1000 steps with 2000 atoms Performance: 12.228 ns/day, 1.963 hours/ns, 141.524 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.831 | 6.831 | 6.831 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18564 | 0.18564 | 0.18564 | 0.0 | 2.63 Other | | 0.01026 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118752 ave 118752 max 118752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118752 Ave neighs/atom = 59.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.428673338401, Press = 3.34309260946243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13470.12 -13470.12 -13555.483 -13555.483 330.36464 330.36464 31115.435 31115.435 2508.2046 2508.2046 30000 -13467.51 -13467.51 -13555.641 -13555.641 341.07804 341.07804 31143.437 31143.437 -735.90419 -735.90419 Loop time of 7.19597 on 1 procs for 1000 steps with 2000 atoms Performance: 12.007 ns/day, 1.999 hours/ns, 138.967 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9137 | 6.9137 | 6.9137 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 3.23 Other | | 0.01034 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118786 ave 118786 max 118786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118786 Ave neighs/atom = 59.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.50120514238, Press = 3.21347013211666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13467.51 -13467.51 -13555.641 -13555.641 341.07804 341.07804 31143.437 31143.437 -735.90419 -735.90419 31000 -13471.437 -13471.437 -13555.478 -13555.478 325.24997 325.24997 31135.001 31135.001 122.68292 122.68292 Loop time of 6.71794 on 1 procs for 1000 steps with 2000 atoms Performance: 12.861 ns/day, 1.866 hours/ns, 148.855 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5734 | 6.5734 | 6.5734 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049194 | 0.049194 | 0.049194 | 0.0 | 0.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084957 | 0.084957 | 0.084957 | 0.0 | 1.26 Other | | 0.01039 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118738 ave 118738 max 118738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118738 Ave neighs/atom = 59.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.516998127065, Press = 0.469495408256179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13471.437 -13471.437 -13555.478 -13555.478 325.24997 325.24997 31135.001 31135.001 122.68292 122.68292 32000 -13464.324 -13464.324 -13551.768 -13551.768 338.41621 338.41621 31132.999 31132.999 -14.618281 -14.618281 Loop time of 7.81355 on 1 procs for 1000 steps with 2000 atoms Performance: 11.058 ns/day, 2.170 hours/ns, 127.983 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5988 | 7.5988 | 7.5988 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16492 | 0.16492 | 0.16492 | 0.0 | 2.11 Other | | 0.03041 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118790 ave 118790 max 118790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118790 Ave neighs/atom = 59.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.590492129214, Press = 2.25207935057067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13464.324 -13464.324 -13551.768 -13551.768 338.41621 338.41621 31132.999 31132.999 -14.618281 -14.618281 33000 -13470.71 -13470.71 -13555.135 -13555.135 326.73323 326.73323 31135.368 31135.368 800.73534 800.73534 Loop time of 7.07303 on 1 procs for 1000 steps with 2000 atoms Performance: 12.215 ns/day, 1.965 hours/ns, 141.382 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7384 | 6.7384 | 6.7384 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039476 | 0.039476 | 0.039476 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28472 | 0.28472 | 0.28472 | 0.0 | 4.03 Other | | 0.0104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118904 ave 118904 max 118904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118904 Ave neighs/atom = 59.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.617087248237, Press = 3.70030972072181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13470.71 -13470.71 -13555.135 -13555.135 326.73323 326.73323 31135.368 31135.368 800.73534 800.73534 34000 -13465.771 -13465.771 -13552.826 -13552.826 336.91423 336.91423 31120.467 31120.467 1670.4055 1670.4055 Loop time of 7.06977 on 1 procs for 1000 steps with 2000 atoms Performance: 12.221 ns/day, 1.964 hours/ns, 141.447 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8757 | 6.8757 | 6.8757 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039317 | 0.039317 | 0.039317 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 2.04 Other | | 0.01042 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118684 ave 118684 max 118684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118684 Ave neighs/atom = 59.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.702780565297, Press = 2.69596902795312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13465.771 -13465.771 -13552.826 -13552.826 336.91423 336.91423 31120.467 31120.467 1670.4055 1670.4055 35000 -13469.788 -13469.788 -13556.949 -13556.949 337.32458 337.32458 31126.512 31126.512 1678.3512 1678.3512 Loop time of 7.17678 on 1 procs for 1000 steps with 2000 atoms Performance: 12.039 ns/day, 1.994 hours/ns, 139.338 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7103 | 6.7103 | 6.7103 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 1.66 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26644 | 0.26644 | 0.26644 | 0.0 | 3.71 Other | | 0.08052 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118800 ave 118800 max 118800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118800 Ave neighs/atom = 59.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.743284850685, Press = 2.86088339965007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13469.788 -13469.788 -13556.949 -13556.949 337.32458 337.32458 31126.512 31126.512 1678.3512 1678.3512 36000 -13466.03 -13466.03 -13552.283 -13552.283 333.8054 333.8054 31167.547 31167.547 -3956.8177 -3956.8177 Loop time of 7.15707 on 1 procs for 1000 steps with 2000 atoms Performance: 12.072 ns/day, 1.988 hours/ns, 139.722 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.932 | 6.932 | 6.932 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039231 | 0.039231 | 0.039231 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17521 | 0.17521 | 0.17521 | 0.0 | 2.45 Other | | 0.01058 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118794 ave 118794 max 118794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118794 Ave neighs/atom = 59.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.795586981541, Press = 1.26240272087276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13466.03 -13466.03 -13552.283 -13552.283 333.8054 333.8054 31167.547 31167.547 -3956.8177 -3956.8177 37000 -13468.517 -13468.517 -13554.883 -13554.883 334.2454 334.2454 31142.835 31142.835 -260.74692 -260.74692 Loop time of 7.13755 on 1 procs for 1000 steps with 2000 atoms Performance: 12.105 ns/day, 1.983 hours/ns, 140.104 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.923 | 6.923 | 6.923 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039135 | 0.039135 | 0.039135 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 2.31 Other | | 0.01038 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118712 ave 118712 max 118712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118712 Ave neighs/atom = 59.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.727425721799, Press = -0.191199883453797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13468.517 -13468.517 -13554.883 -13554.883 334.2454 334.2454 31142.835 31142.835 -260.74692 -260.74692 38000 -13468.597 -13468.597 -13554.343 -13554.343 331.84794 331.84794 31119.099 31119.099 2461.4118 2461.4118 Loop time of 7.54305 on 1 procs for 1000 steps with 2000 atoms Performance: 11.454 ns/day, 2.095 hours/ns, 132.572 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1877 | 7.1877 | 7.1877 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079602 | 0.079602 | 0.079602 | 0.0 | 1.06 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24521 | 0.24521 | 0.24521 | 0.0 | 3.25 Other | | 0.03054 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118740 ave 118740 max 118740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118740 Ave neighs/atom = 59.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.686409852536, Press = 0.626855060978367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13468.597 -13468.597 -13554.343 -13554.343 331.84794 331.84794 31119.099 31119.099 2461.4118 2461.4118 39000 -13469.06 -13469.06 -13556.117 -13556.117 336.92079 336.92079 31105.231 31105.231 3751.7472 3751.7472 Loop time of 7.19741 on 1 procs for 1000 steps with 2000 atoms Performance: 12.004 ns/day, 1.999 hours/ns, 138.939 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9848 | 6.9848 | 6.9848 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058434 | 0.058434 | 0.058434 | 0.0 | 0.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10371 | 0.10371 | 0.10371 | 0.0 | 1.44 Other | | 0.05042 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118852 ave 118852 max 118852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118852 Ave neighs/atom = 59.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.652946065231, Press = 3.79559176084748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13469.06 -13469.06 -13556.117 -13556.117 336.92079 336.92079 31105.231 31105.231 3751.7472 3751.7472 40000 -13467.432 -13467.432 -13554.29 -13554.29 336.14937 336.14937 31123.222 31123.222 922.79129 922.79129 Loop time of 6.9322 on 1 procs for 1000 steps with 2000 atoms Performance: 12.464 ns/day, 1.926 hours/ns, 144.254 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.615 | 6.615 | 6.615 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043685 | 0.043685 | 0.043685 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24961 | 0.24961 | 0.24961 | 0.0 | 3.60 Other | | 0.02383 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118858 ave 118858 max 118858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118858 Ave neighs/atom = 59.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.709089421539, Press = 2.8119961059438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13467.432 -13467.432 -13554.29 -13554.29 336.14937 336.14937 31123.222 31123.222 922.79129 922.79129 41000 -13466.969 -13466.969 -13555.092 -13555.092 341.04462 341.04462 31132.008 31132.008 643.91313 643.91313 Loop time of 7.44423 on 1 procs for 1000 steps with 2000 atoms Performance: 11.606 ns/day, 2.068 hours/ns, 134.332 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1871 | 7.1871 | 7.1871 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059281 | 0.059281 | 0.059281 | 0.0 | 0.80 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16743 | 0.16743 | 0.16743 | 0.0 | 2.25 Other | | 0.03037 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.728985336015, Press = 0.28666310353671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13466.969 -13466.969 -13555.092 -13555.092 341.04462 341.04462 31132.008 31132.008 643.91313 643.91313 42000 -13471.772 -13471.772 -13556.747 -13556.747 328.86311 328.86311 31134.186 31134.186 1363.4541 1363.4541 Loop time of 7.13302 on 1 procs for 1000 steps with 2000 atoms Performance: 12.113 ns/day, 1.981 hours/ns, 140.193 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8274 | 6.8274 | 6.8274 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089268 | 0.089268 | 0.089268 | 0.0 | 1.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14579 | 0.14579 | 0.14579 | 0.0 | 2.04 Other | | 0.07055 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.755198285969, Press = 0.671069245613411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13471.772 -13471.772 -13556.747 -13556.747 328.86311 328.86311 31134.186 31134.186 1363.4541 1363.4541 43000 -13468.726 -13468.726 -13554.346 -13554.346 331.3606 331.3606 31109.014 31109.014 2727.2387 2727.2387 Loop time of 7.15897 on 1 procs for 1000 steps with 2000 atoms Performance: 12.069 ns/day, 1.989 hours/ns, 139.685 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9551 | 6.9551 | 6.9551 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13427 | 0.13427 | 0.13427 | 0.0 | 1.88 Other | | 0.03038 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118750 ave 118750 max 118750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118750 Ave neighs/atom = 59.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.686904282387, Press = 0.491970974705721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13468.726 -13468.726 -13554.346 -13554.346 331.3606 331.3606 31109.014 31109.014 2727.2387 2727.2387 44000 -13472.372 -13472.372 -13557.231 -13557.231 328.41328 328.41328 31113.312 31113.312 2821.4601 2821.4601 Loop time of 7.4662 on 1 procs for 1000 steps with 2000 atoms Performance: 11.572 ns/day, 2.074 hours/ns, 133.937 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2115 | 7.2115 | 7.2115 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059415 | 0.059415 | 0.059415 | 0.0 | 0.80 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 1.94 Other | | 0.05054 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118838 ave 118838 max 118838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118838 Ave neighs/atom = 59.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.647286419178, Press = 1.60812871794688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13472.372 -13472.372 -13557.231 -13557.231 328.41328 328.41328 31113.312 31113.312 2821.4601 2821.4601 45000 -13469.505 -13469.505 -13557.33 -13557.33 339.89434 339.89434 31129.327 31129.327 1361.1229 1361.1229 Loop time of 6.95566 on 1 procs for 1000 steps with 2000 atoms Performance: 12.422 ns/day, 1.932 hours/ns, 143.768 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6819 | 6.6819 | 6.6819 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059219 | 0.059219 | 0.059219 | 0.0 | 0.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20412 | 0.20412 | 0.20412 | 0.0 | 2.93 Other | | 0.01036 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.630635050502, Press = 2.86952970377527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13469.505 -13469.505 -13557.33 -13557.33 339.89434 339.89434 31129.327 31129.327 1361.1229 1361.1229 46000 -13470.141 -13470.141 -13555.98 -13555.98 332.20578 332.20578 31172.345 31172.345 -3045.7008 -3045.7008 Loop time of 7.23898 on 1 procs for 1000 steps with 2000 atoms Performance: 11.935 ns/day, 2.011 hours/ns, 138.141 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9761 | 6.9761 | 6.9761 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059332 | 0.059332 | 0.059332 | 0.0 | 0.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17298 | 0.17298 | 0.17298 | 0.0 | 2.39 Other | | 0.0305 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.537441571078, Press = 0.721962552635113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13470.141 -13470.141 -13555.98 -13555.98 332.20578 332.20578 31172.345 31172.345 -3045.7008 -3045.7008 47000 -13471.459 -13471.459 -13556.911 -13556.911 330.70907 330.70907 31156.493 31156.493 -1757.3975 -1757.3975 Loop time of 6.89694 on 1 procs for 1000 steps with 2000 atoms Performance: 12.527 ns/day, 1.916 hours/ns, 144.992 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6459 | 6.6459 | 6.6459 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059204 | 0.059204 | 0.059204 | 0.0 | 0.86 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18122 | 0.18122 | 0.18122 | 0.0 | 2.63 Other | | 0.01056 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118628 ave 118628 max 118628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118628 Ave neighs/atom = 59.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.527774340766, Press = 0.631756847723529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13471.459 -13471.459 -13556.911 -13556.911 330.70907 330.70907 31156.493 31156.493 -1757.3975 -1757.3975 48000 -13465.846 -13465.846 -13555.898 -13555.898 348.51265 348.51265 31138.264 31138.264 322.89807 322.89807 Loop time of 6.84188 on 1 procs for 1000 steps with 2000 atoms Performance: 12.628 ns/day, 1.901 hours/ns, 146.159 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3958 | 6.3958 | 6.3958 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 1.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2962 | 0.2962 | 0.2962 | 0.0 | 4.33 Other | | 0.0306 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3059 ave 3059 max 3059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118582 ave 118582 max 118582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118582 Ave neighs/atom = 59.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.591783869784, Press = 0.661917972239609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13465.846 -13465.846 -13555.898 -13555.898 348.51265 348.51265 31138.264 31138.264 322.89807 322.89807 49000 -13468.936 -13468.936 -13553.687 -13553.687 327.99463 327.99463 31110.753 31110.753 2519.8043 2519.8043 Loop time of 6.73672 on 1 procs for 1000 steps with 2000 atoms Performance: 12.825 ns/day, 1.871 hours/ns, 148.440 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4922 | 6.4922 | 6.4922 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049121 | 0.049121 | 0.049121 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14476 | 0.14476 | 0.14476 | 0.0 | 2.15 Other | | 0.05059 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118740 ave 118740 max 118740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118740 Ave neighs/atom = 59.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.606012304076, Press = 2.1499160567358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13468.936 -13468.936 -13553.687 -13553.687 327.99463 327.99463 31110.753 31110.753 2519.8043 2519.8043 50000 -13471.788 -13471.788 -13557.059 -13557.059 330.00838 330.00838 31157.427 31157.427 -1696.1791 -1696.1791 Loop time of 6.92852 on 1 procs for 1000 steps with 2000 atoms Performance: 12.470 ns/day, 1.925 hours/ns, 144.331 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6433 | 6.6433 | 6.6433 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23541 | 0.23541 | 0.23541 | 0.0 | 3.40 Other | | 0.01036 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.650573500096, Press = 1.19005875988057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13471.788 -13471.788 -13557.059 -13557.059 330.00838 330.00838 31157.427 31157.427 -1696.1791 -1696.1791 51000 -13469.036 -13469.036 -13555.605 -13555.605 335.03354 335.03354 31153.3 31153.3 -1345.408 -1345.408 Loop time of 7.49066 on 1 procs for 1000 steps with 2000 atoms Performance: 11.534 ns/day, 2.081 hours/ns, 133.500 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0854 | 7.0854 | 7.0854 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0591 | 0.0591 | 0.0591 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3157 | 0.3157 | 0.3157 | 0.0 | 4.21 Other | | 0.03042 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118698 ave 118698 max 118698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118698 Ave neighs/atom = 59.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.633245847227, Press = 1.38459628808868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13469.036 -13469.036 -13555.605 -13555.605 335.03354 335.03354 31153.3 31153.3 -1345.408 -1345.408 52000 -13465.463 -13465.463 -13553.088 -13553.088 339.11489 339.11489 31160.579 31160.579 -2749.6128 -2749.6128 Loop time of 6.54828 on 1 procs for 1000 steps with 2000 atoms Performance: 13.194 ns/day, 1.819 hours/ns, 152.712 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3328 | 6.3328 | 6.3328 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1857 | 0.1857 | 0.1857 | 0.0 | 2.84 Other | | 0.0104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118644 ave 118644 max 118644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118644 Ave neighs/atom = 59.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.657764616796, Press = 0.0241715924864951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13465.463 -13465.463 -13553.088 -13553.088 339.11489 339.11489 31160.579 31160.579 -2749.6128 -2749.6128 53000 -13470.575 -13470.575 -13558.828 -13558.828 341.54835 341.54835 31123.653 31123.653 2408.5001 2408.5001 Loop time of 6.81996 on 1 procs for 1000 steps with 2000 atoms Performance: 12.669 ns/day, 1.894 hours/ns, 146.628 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5153 | 6.5153 | 6.5153 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23493 | 0.23493 | 0.23493 | 0.0 | 3.44 Other | | 0.03044 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3066 ave 3066 max 3066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118684 ave 118684 max 118684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118684 Ave neighs/atom = 59.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.681196777979, Press = 0.984605216763886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13470.575 -13470.575 -13558.828 -13558.828 341.54835 341.54835 31123.653 31123.653 2408.5001 2408.5001 54000 -13466.89 -13466.89 -13553.888 -13553.888 336.69188 336.69188 31089.396 31089.396 4962.8557 4962.8557 Loop time of 5.97628 on 1 procs for 1000 steps with 2000 atoms Performance: 14.457 ns/day, 1.660 hours/ns, 167.328 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7217 | 5.7217 | 5.7217 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20496 | 0.20496 | 0.20496 | 0.0 | 3.43 Other | | 0.03043 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.720603015513, Press = 1.7355421539494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13466.89 -13466.89 -13553.888 -13553.888 336.69188 336.69188 31089.396 31089.396 4962.8557 4962.8557 55000 -13470.891 -13470.891 -13556.977 -13556.977 333.15855 333.15855 31146.377 31146.377 -248.62281 -248.62281 Loop time of 7.24434 on 1 procs for 1000 steps with 2000 atoms Performance: 11.927 ns/day, 2.012 hours/ns, 138.039 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8886 | 6.8886 | 6.8886 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30559 | 0.30559 | 0.30559 | 0.0 | 4.22 Other | | 0.01066 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118934 ave 118934 max 118934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118934 Ave neighs/atom = 59.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.756183082215, Press = 1.18201320072089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13470.891 -13470.891 -13556.977 -13556.977 333.15855 333.15855 31146.377 31146.377 -248.62281 -248.62281 56000 -13466.855 -13466.855 -13554.277 -13554.277 338.33213 338.33213 31146.604 31146.604 -850.49978 -850.49978 Loop time of 7.18895 on 1 procs for 1000 steps with 2000 atoms Performance: 12.018 ns/day, 1.997 hours/ns, 139.102 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9554 | 6.9554 | 6.9554 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038978 | 0.038978 | 0.038978 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18413 | 0.18413 | 0.18413 | 0.0 | 2.56 Other | | 0.01038 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118744 ave 118744 max 118744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118744 Ave neighs/atom = 59.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.768185052226, Press = 1.55478470481993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13466.855 -13466.855 -13554.277 -13554.277 338.33213 338.33213 31146.604 31146.604 -850.49978 -850.49978 57000 -13470.839 -13470.839 -13555.408 -13555.408 327.28804 327.28804 31136.75 31136.75 526.02406 526.02406 Loop time of 6.71518 on 1 procs for 1000 steps with 2000 atoms Performance: 12.866 ns/day, 1.865 hours/ns, 148.916 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5218 | 6.5218 | 6.5218 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1441 | 0.1441 | 0.1441 | 0.0 | 2.15 Other | | 0.01029 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.788319098088, Press = 1.28642715305102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13470.839 -13470.839 -13555.408 -13555.408 327.28804 327.28804 31136.75 31136.75 526.02406 526.02406 58000 -13465.132 -13465.132 -13553.984 -13553.984 343.86633 343.86633 31113.46 31113.46 2715.9441 2715.9441 Loop time of 7.01907 on 1 procs for 1000 steps with 2000 atoms Performance: 12.309 ns/day, 1.950 hours/ns, 142.469 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7848 | 6.7848 | 6.7848 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059267 | 0.059267 | 0.059267 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16446 | 0.16446 | 0.16446 | 0.0 | 2.34 Other | | 0.01051 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118726 ave 118726 max 118726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118726 Ave neighs/atom = 59.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.79480473625, Press = 0.977103311614713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13465.132 -13465.132 -13553.984 -13553.984 343.86633 343.86633 31113.46 31113.46 2715.9441 2715.9441 59000 -13470.77 -13470.77 -13556.046 -13556.046 330.02827 330.02827 31127.61 31127.61 953.30153 953.30153 Loop time of 7.11246 on 1 procs for 1000 steps with 2000 atoms Performance: 12.148 ns/day, 1.976 hours/ns, 140.598 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8202 | 6.8202 | 6.8202 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059113 | 0.059113 | 0.059113 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18268 | 0.18268 | 0.18268 | 0.0 | 2.57 Other | | 0.05048 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118806 ave 118806 max 118806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118806 Ave neighs/atom = 59.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.834786413425, Press = 2.27100754892136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13470.77 -13470.77 -13556.046 -13556.046 330.02827 330.02827 31127.61 31127.61 953.30153 953.30153 60000 -13467.319 -13467.319 -13555.728 -13555.728 342.15169 342.15169 31142.217 31142.217 -277.75786 -277.75786 Loop time of 6.47252 on 1 procs for 1000 steps with 2000 atoms Performance: 13.349 ns/day, 1.798 hours/ns, 154.499 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2697 | 6.2697 | 6.2697 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028068 | 0.028068 | 0.028068 | 0.0 | 0.43 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 2.54 Other | | 0.01036 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118708 ave 118708 max 118708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118708 Ave neighs/atom = 59.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.861010489032, Press = 1.45513299159414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13467.319 -13467.319 -13555.728 -13555.728 342.15169 342.15169 31142.217 31142.217 -277.75786 -277.75786 61000 -13471.779 -13471.779 -13557.887 -13557.887 333.24589 333.24589 31178.036 31178.036 -3197.6651 -3197.6651 Loop time of 6.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 12.616 ns/day, 1.902 hours/ns, 146.022 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6127 | 6.6127 | 6.6127 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021424 | 0.021424 | 0.021424 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18257 | 0.18257 | 0.18257 | 0.0 | 2.67 Other | | 0.03157 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118712 ave 118712 max 118712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118712 Ave neighs/atom = 59.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.844749229774, Press = 1.07973569432638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13471.779 -13471.779 -13557.887 -13557.887 333.24589 333.24589 31178.036 31178.036 -3197.6651 -3197.6651 62000 -13468.352 -13468.352 -13553.692 -13553.692 330.27474 330.27474 31152.331 31152.331 -1806.4541 -1806.4541 Loop time of 6.34324 on 1 procs for 1000 steps with 2000 atoms Performance: 13.621 ns/day, 1.762 hours/ns, 157.648 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0312 | 6.0312 | 6.0312 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099283 | 0.099283 | 0.099283 | 0.0 | 1.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20235 | 0.20235 | 0.20235 | 0.0 | 3.19 Other | | 0.01038 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118600 ave 118600 max 118600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118600 Ave neighs/atom = 59.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.805048769676, Press = -0.464447435264475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13468.352 -13468.352 -13553.692 -13553.692 330.27474 330.27474 31152.331 31152.331 -1806.4541 -1806.4541 63000 -13470.179 -13470.179 -13555.149 -13555.149 328.84156 328.84156 31123.39 31123.39 1979.4378 1979.4378 Loop time of 6.59142 on 1 procs for 1000 steps with 2000 atoms Performance: 13.108 ns/day, 1.831 hours/ns, 151.712 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3029 | 6.3029 | 6.3029 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059024 | 0.059024 | 0.059024 | 0.0 | 0.90 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19905 | 0.19905 | 0.19905 | 0.0 | 3.02 Other | | 0.03047 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118720 ave 118720 max 118720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118720 Ave neighs/atom = 59.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.767928008077, Press = 1.02934411412441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13470.179 -13470.179 -13555.149 -13555.149 328.84156 328.84156 31123.39 31123.39 1979.4378 1979.4378 64000 -13467.594 -13467.594 -13553.664 -13553.664 333.09989 333.09989 31162.378 31162.378 -2463.0959 -2463.0959 Loop time of 6.21671 on 1 procs for 1000 steps with 2000 atoms Performance: 13.898 ns/day, 1.727 hours/ns, 160.857 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9624 | 5.9624 | 5.9624 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038939 | 0.038939 | 0.038939 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20498 | 0.20498 | 0.20498 | 0.0 | 3.30 Other | | 0.01038 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118790 ave 118790 max 118790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118790 Ave neighs/atom = 59.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.71320284596, Press = 1.97555969829264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13467.594 -13467.594 -13553.664 -13553.664 333.09989 333.09989 31162.378 31162.378 -2463.0959 -2463.0959 65000 -13470.77 -13470.77 -13557.485 -13557.485 335.59455 335.59455 31158.651 31158.651 -1342.7709 -1342.7709 Loop time of 6.72479 on 1 procs for 1000 steps with 2000 atoms Performance: 12.848 ns/day, 1.868 hours/ns, 148.703 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4487 | 6.4487 | 6.4487 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20694 | 0.20694 | 0.20694 | 0.0 | 3.08 Other | | 0.03035 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118686 ave 118686 max 118686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118686 Ave neighs/atom = 59.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.696203772887, Press = 1.2210153527883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13470.77 -13470.77 -13557.485 -13557.485 335.59455 335.59455 31158.651 31158.651 -1342.7709 -1342.7709 66000 -13466.529 -13466.529 -13554.422 -13554.422 340.1551 340.1551 31162.033 31162.033 -2143.9134 -2143.9134 Loop time of 5.43418 on 1 procs for 1000 steps with 2000 atoms Performance: 15.899 ns/day, 1.509 hours/ns, 184.020 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2798 | 5.2798 | 5.2798 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10471 | 0.10471 | 0.10471 | 0.0 | 1.93 Other | | 0.0103 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118696 ave 118696 max 118696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118696 Ave neighs/atom = 59.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.695649080826, Press = 0.311646524766497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13466.529 -13466.529 -13554.422 -13554.422 340.1551 340.1551 31162.033 31162.033 -2143.9134 -2143.9134 67000 -13469.753 -13469.753 -13555.67 -13555.67 332.5079 332.5079 31150.678 31150.678 -762.02766 -762.02766 Loop time of 6.30359 on 1 procs for 1000 steps with 2000 atoms Performance: 13.706 ns/day, 1.751 hours/ns, 158.640 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1298 | 6.1298 | 6.1298 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059162 | 0.059162 | 0.059162 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10431 | 0.10431 | 0.10431 | 0.0 | 1.65 Other | | 0.01024 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118678 ave 118678 max 118678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118678 Ave neighs/atom = 59.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.748571486396, Press = 0.453959256132716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13469.753 -13469.753 -13555.67 -13555.67 332.5079 332.5079 31150.678 31150.678 -762.02766 -762.02766 68000 -13467.9 -13467.9 -13554.216 -13554.216 334.05304 334.05304 31135.418 31135.418 335.29578 335.29578 Loop time of 6.5391 on 1 procs for 1000 steps with 2000 atoms Performance: 13.213 ns/day, 1.816 hours/ns, 152.926 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3042 | 6.3042 | 6.3042 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16515 | 0.16515 | 0.16515 | 0.0 | 2.53 Other | | 0.05067 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.754957117444, Press = 0.0283127823392676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13467.9 -13467.9 -13554.216 -13554.216 334.05304 334.05304 31135.418 31135.418 335.29578 335.29578 69000 -13467.794 -13467.794 -13554.809 -13554.809 336.7564 336.7564 31129.485 31129.485 543.45586 543.45586 Loop time of 5.83651 on 1 procs for 1000 steps with 2000 atoms Performance: 14.803 ns/day, 1.621 hours/ns, 171.335 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6823 | 5.6823 | 5.6823 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12492 | 0.12492 | 0.12492 | 0.0 | 2.14 Other | | 0.01032 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118730 ave 118730 max 118730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118730 Ave neighs/atom = 59.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.814408398174, Press = 0.765814545889109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13467.794 -13467.794 -13554.809 -13554.809 336.7564 336.7564 31129.485 31129.485 543.45586 543.45586 70000 -13468.713 -13468.713 -13554.427 -13554.427 331.72446 331.72446 31148.761 31148.761 -983.93278 -983.93278 Loop time of 5.75772 on 1 procs for 1000 steps with 2000 atoms Performance: 15.006 ns/day, 1.599 hours/ns, 173.680 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5046 | 5.5046 | 5.5046 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039041 | 0.039041 | 0.039041 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 3.19 Other | | 0.03037 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118726 ave 118726 max 118726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118726 Ave neighs/atom = 59.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.812039365106, Press = 0.671429348465977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13468.713 -13468.713 -13554.427 -13554.427 331.72446 331.72446 31148.761 31148.761 -983.93278 -983.93278 71000 -13470.4 -13470.4 -13556.031 -13556.031 331.40053 331.40053 31156.356 31156.356 -1696.5635 -1696.5635 Loop time of 5.51729 on 1 procs for 1000 steps with 2000 atoms Performance: 15.660 ns/day, 1.533 hours/ns, 181.248 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2813 | 5.2813 | 5.2813 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060131 | 0.060131 | 0.060131 | 0.0 | 1.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16552 | 0.16552 | 0.16552 | 0.0 | 3.00 Other | | 0.0103 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118670 ave 118670 max 118670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118670 Ave neighs/atom = 59.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.852731152499, Press = 0.515188293635036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13470.4 -13470.4 -13556.031 -13556.031 331.40053 331.40053 31156.356 31156.356 -1696.5635 -1696.5635 72000 -13467.777 -13467.777 -13552.768 -13552.768 328.92241 328.92241 31150.811 31150.811 -1585.5468 -1585.5468 Loop time of 5.91691 on 1 procs for 1000 steps with 2000 atoms Performance: 14.602 ns/day, 1.644 hours/ns, 169.007 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.664 | 5.664 | 5.664 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22359 | 0.22359 | 0.22359 | 0.0 | 3.78 Other | | 0.01028 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118568 ave 118568 max 118568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118568 Ave neighs/atom = 59.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.854490583874, Press = 0.0329685057803403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13467.777 -13467.777 -13552.768 -13552.768 328.92241 328.92241 31150.811 31150.811 -1585.5468 -1585.5468 73000 -13471.662 -13471.662 -13556.078 -13556.078 326.69812 326.69812 31137.373 31137.373 100.27485 100.27485 Loop time of 5.97783 on 1 procs for 1000 steps with 2000 atoms Performance: 14.453 ns/day, 1.661 hours/ns, 167.285 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7232 | 5.7232 | 5.7232 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05882 | 0.05882 | 0.05882 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 2.77 Other | | 0.03029 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118692 ave 118692 max 118692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118692 Ave neighs/atom = 59.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.818874545886, Press = 0.45579707685404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13471.662 -13471.662 -13556.078 -13556.078 326.69812 326.69812 31137.373 31137.373 100.27485 100.27485 74000 -13466.959 -13466.959 -13555.214 -13555.214 341.55854 341.55854 31130.028 31130.028 960.76374 960.76374 Loop time of 5.91364 on 1 procs for 1000 steps with 2000 atoms Performance: 14.610 ns/day, 1.643 hours/ns, 169.101 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6499 | 5.6499 | 5.6499 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018873 | 0.018873 | 0.018873 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21443 | 0.21443 | 0.21443 | 0.0 | 3.63 Other | | 0.03035 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.801412892558, Press = 0.370539846341384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13466.959 -13466.959 -13555.214 -13555.214 341.55854 341.55854 31130.028 31130.028 960.76374 960.76374 75000 -13471.421 -13471.421 -13555.777 -13555.777 326.46526 326.46526 31148.025 31148.025 -799.83159 -799.83159 Loop time of 6.01079 on 1 procs for 1000 steps with 2000 atoms Performance: 14.374 ns/day, 1.670 hours/ns, 166.368 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7558 | 5.7558 | 5.7558 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18544 | 0.18544 | 0.18544 | 0.0 | 3.09 Other | | 0.05055 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118716 ave 118716 max 118716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118716 Ave neighs/atom = 59.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.785527238413, Press = 0.0556364838464621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13471.421 -13471.421 -13555.777 -13555.777 326.46526 326.46526 31148.025 31148.025 -799.83159 -799.83159 76000 -13465.747 -13465.747 -13555.524 -13555.524 347.4445 347.4445 31146.364 31146.364 -357.30983 -357.30983 Loop time of 5.95145 on 1 procs for 1000 steps with 2000 atoms Performance: 14.517 ns/day, 1.653 hours/ns, 168.026 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6781 | 5.6781 | 5.6781 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058905 | 0.058905 | 0.058905 | 0.0 | 0.99 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2042 | 0.2042 | 0.2042 | 0.0 | 3.43 Other | | 0.01021 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118692 ave 118692 max 118692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118692 Ave neighs/atom = 59.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.790088358779, Press = 0.192421432939183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13465.747 -13465.747 -13555.524 -13555.524 347.4445 347.4445 31146.364 31146.364 -357.30983 -357.30983 77000 -13468.976 -13468.976 -13556.202 -13556.202 337.576 337.576 31166.384 31166.384 -2864.3597 -2864.3597 Loop time of 5.99797 on 1 procs for 1000 steps with 2000 atoms Performance: 14.405 ns/day, 1.666 hours/ns, 166.723 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8232 | 5.8232 | 5.8232 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039027 | 0.039027 | 0.039027 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12547 | 0.12547 | 0.12547 | 0.0 | 2.09 Other | | 0.01026 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118716 ave 118716 max 118716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118716 Ave neighs/atom = 59.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.79832950788, Press = -0.222287109096512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13468.976 -13468.976 -13556.202 -13556.202 337.576 337.576 31166.384 31166.384 -2864.3597 -2864.3597 78000 -13470.527 -13470.527 -13557.175 -13557.175 335.33876 335.33876 31147.768 31147.768 -359.08809 -359.08809 Loop time of 5.85878 on 1 procs for 1000 steps with 2000 atoms Performance: 14.747 ns/day, 1.627 hours/ns, 170.684 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6459 | 5.6459 | 5.6459 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 3.14 Other | | 0.01008 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118592 ave 118592 max 118592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118592 Ave neighs/atom = 59.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.788798875576, Press = 0.260951026460664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13470.527 -13470.527 -13557.175 -13557.175 335.33876 335.33876 31147.768 31147.768 -359.08809 -359.08809 79000 -13468.678 -13468.678 -13557.055 -13557.055 342.02807 342.02807 31128.083 31128.083 1687.6439 1687.6439 Loop time of 5.44954 on 1 procs for 1000 steps with 2000 atoms Performance: 15.855 ns/day, 1.514 hours/ns, 183.502 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2366 | 5.2366 | 5.2366 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16389 | 0.16389 | 0.16389 | 0.0 | 3.01 Other | | 0.01014 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118646 ave 118646 max 118646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118646 Ave neighs/atom = 59.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.742021897645, Press = 0.393236643257032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13468.678 -13468.678 -13557.055 -13557.055 342.02807 342.02807 31128.083 31128.083 1687.6439 1687.6439 80000 -13471.545 -13471.545 -13557.241 -13557.241 331.65272 331.65272 31160.723 31160.723 -2053.1643 -2053.1643 Loop time of 4.49315 on 1 procs for 1000 steps with 2000 atoms Performance: 19.229 ns/day, 1.248 hours/ns, 222.561 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3198 | 4.3198 | 4.3198 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14464 | 0.14464 | 0.14464 | 0.0 | 3.22 Other | | 0.01009 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118762 ave 118762 max 118762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118762 Ave neighs/atom = 59.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.720510039044, Press = 0.874374870166297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13471.545 -13471.545 -13557.241 -13557.241 331.65272 331.65272 31160.723 31160.723 -2053.1643 -2053.1643 81000 -13469.507 -13469.507 -13554.47 -13554.47 328.81585 328.81585 31178.404 31178.404 -4357.3215 -4357.3215 Loop time of 4.99617 on 1 procs for 1000 steps with 2000 atoms Performance: 17.293 ns/day, 1.388 hours/ns, 200.153 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 2.91 Other | | 0.01048 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118598 ave 118598 max 118598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118598 Ave neighs/atom = 59.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.707105602017, Press = 0.228801213463478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13469.507 -13469.507 -13554.47 -13554.47 328.81585 328.81585 31178.404 31178.404 -4357.3215 -4357.3215 82000 -13472.354 -13472.354 -13557.33 -13557.33 328.86605 328.86605 31114.188 31114.188 2866.0721 2866.0721 Loop time of 5.29316 on 1 procs for 1000 steps with 2000 atoms Performance: 16.323 ns/day, 1.470 hours/ns, 188.923 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1003 | 5.1003 | 5.1003 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 3.10 Other | | 0.01015 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118584 ave 118584 max 118584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118584 Ave neighs/atom = 59.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.658747841802, Press = 0.201386575238213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13472.354 -13472.354 -13557.33 -13557.33 328.86605 328.86605 31114.188 31114.188 2866.0721 2866.0721 83000 -13468.778 -13468.778 -13554.608 -13554.608 332.17094 332.17094 31107.786 31107.786 3023.4179 3023.4179 Loop time of 4.92863 on 1 procs for 1000 steps with 2000 atoms Performance: 17.530 ns/day, 1.369 hours/ns, 202.896 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.794 | 4.794 | 4.794 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03928 | 0.03928 | 0.03928 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.085091 | 0.085091 | 0.085091 | 0.0 | 1.73 Other | | 0.0102 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118824 ave 118824 max 118824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118824 Ave neighs/atom = 59.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.631687509949, Press = 0.690215582512972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13468.778 -13468.778 -13554.608 -13554.608 332.17094 332.17094 31107.786 31107.786 3023.4179 3023.4179 84000 -13465.725 -13465.725 -13553.358 -13553.358 339.14748 339.14748 31136.677 31136.677 -82.370221 -82.370221 Loop time of 5.232 on 1 procs for 1000 steps with 2000 atoms Performance: 16.514 ns/day, 1.453 hours/ns, 191.131 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9877 | 4.9877 | 4.9877 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038935 | 0.038935 | 0.038935 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 3.15 Other | | 0.04042 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.618624640339, Press = 0.273682633884221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13465.725 -13465.725 -13553.358 -13553.358 339.14748 339.14748 31136.677 31136.677 -82.370221 -82.370221 85000 -13470.756 -13470.756 -13556.676 -13556.676 332.52056 332.52056 31100.368 31100.368 4049.9796 4049.9796 Loop time of 4.7622 on 1 procs for 1000 steps with 2000 atoms Performance: 18.143 ns/day, 1.323 hours/ns, 209.987 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6072 | 4.6072 | 4.6072 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12604 | 0.12604 | 0.12604 | 0.0 | 2.65 Other | | 0.01023 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118846 ave 118846 max 118846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118846 Ave neighs/atom = 59.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.645922215765, Press = 0.153223941250241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13470.756 -13470.756 -13556.676 -13556.676 332.52056 332.52056 31100.368 31100.368 4049.9796 4049.9796 86000 -13463.561 -13463.561 -13549.977 -13549.977 334.441 334.441 31114.792 31114.792 1718.6415 1718.6415 Loop time of 3.74224 on 1 procs for 1000 steps with 2000 atoms Performance: 23.088 ns/day, 1.040 hours/ns, 267.220 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6078 | 3.6078 | 3.6078 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085364 | 0.085364 | 0.085364 | 0.0 | 2.28 Other | | 0.01019 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118880 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.66489308997, Press = 0.169661503677698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13463.561 -13463.561 -13549.977 -13549.977 334.441 334.441 31114.792 31114.792 1718.6415 1718.6415 87000 -13470.807 -13470.807 -13556.844 -13556.844 332.97457 332.97457 31131.9 31131.9 1392.306 1392.306 Loop time of 4.05232 on 1 procs for 1000 steps with 2000 atoms Performance: 21.321 ns/day, 1.126 hours/ns, 246.772 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9389 | 3.9389 | 3.9389 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084804 | 0.084804 | 0.084804 | 0.0 | 2.09 Other | | 0.009939 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.673877948645, Press = 0.822806208920019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13470.807 -13470.807 -13556.844 -13556.844 332.97457 332.97457 31131.9 31131.9 1392.306 1392.306 88000 -13471.421 -13471.421 -13556.688 -13556.688 329.99228 329.99228 31147.81 31147.81 -1302.4041 -1302.4041 Loop time of 4.86454 on 1 procs for 1000 steps with 2000 atoms Performance: 17.761 ns/day, 1.351 hours/ns, 205.569 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6898 | 4.6898 | 4.6898 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14582 | 0.14582 | 0.14582 | 0.0 | 3.00 Other | | 0.01029 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118822 ave 118822 max 118822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118822 Ave neighs/atom = 59.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.673280034401, Press = 0.638083779893542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13471.421 -13471.421 -13556.688 -13556.688 329.99228 329.99228 31147.81 31147.81 -1302.4041 -1302.4041 89000 -13471.242 -13471.242 -13554.196 -13554.196 321.0409 321.0409 31156.616 31156.616 -2504.247 -2504.247 Loop time of 4.26342 on 1 procs for 1000 steps with 2000 atoms Performance: 20.265 ns/day, 1.184 hours/ns, 234.554 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0897 | 4.0897 | 4.0897 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 2.94 Other | | 0.02999 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118684 ave 118684 max 118684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118684 Ave neighs/atom = 59.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.611370672711, Press = 0.0595947752380178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13471.242 -13471.242 -13554.196 -13554.196 321.0409 321.0409 31156.616 31156.616 -2504.247 -2504.247 90000 -13470.526 -13470.526 -13554.339 -13554.339 324.36339 324.36339 31130.677 31130.677 591.96927 591.96927 Loop time of 3.75756 on 1 procs for 1000 steps with 2000 atoms Performance: 22.994 ns/day, 1.044 hours/ns, 266.130 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6034 | 3.6034 | 3.6034 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.49 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 3.34 Other | | 0.01009 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.589111988549, Press = -0.445477996783296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13470.526 -13470.526 -13554.339 -13554.339 324.36339 324.36339 31130.677 31130.677 591.96927 591.96927 91000 -13469.92 -13469.92 -13555.575 -13555.575 331.49355 331.49355 31138.878 31138.878 -65.331577 -65.331577 Loop time of 4.24236 on 1 procs for 1000 steps with 2000 atoms Performance: 20.366 ns/day, 1.178 hours/ns, 235.718 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0081 | 4.0081 | 4.0081 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 1.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 3.43 Other | | 0.01012 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118796 ave 118796 max 118796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118796 Ave neighs/atom = 59.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.558510074581, Press = -0.16576886151472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13469.92 -13469.92 -13555.575 -13555.575 331.49355 331.49355 31138.878 31138.878 -65.331577 -65.331577 92000 -13471.126 -13471.126 -13559.094 -13559.094 340.44387 340.44387 31115.12 31115.12 3329.1825 3329.1825 Loop time of 3.87429 on 1 procs for 1000 steps with 2000 atoms Performance: 22.301 ns/day, 1.076 hours/ns, 258.112 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7406 | 3.7406 | 3.7406 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10523 | 0.10523 | 0.10523 | 0.0 | 2.72 Other | | 0.009982 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118802 ave 118802 max 118802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118802 Ave neighs/atom = 59.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.554457016894, Press = -0.0648447066789869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13471.126 -13471.126 -13559.094 -13559.094 340.44387 340.44387 31115.12 31115.12 3329.1825 3329.1825 93000 -13463.779 -13463.779 -13552.665 -13552.665 344.00045 344.00045 31116.185 31116.185 2093.9933 2093.9933 Loop time of 5.09485 on 1 procs for 1000 steps with 2000 atoms Performance: 16.958 ns/day, 1.415 hours/ns, 196.277 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9407 | 4.9407 | 4.9407 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038794 | 0.038794 | 0.038794 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1052 | 0.1052 | 0.1052 | 0.0 | 2.06 Other | | 0.01013 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118720 ave 118720 max 118720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118720 Ave neighs/atom = 59.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.571107304839, Press = 0.804142290035851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13463.779 -13463.779 -13552.665 -13552.665 344.00045 344.00045 31116.185 31116.185 2093.9933 2093.9933 94000 -13471.606 -13471.606 -13555.128 -13555.128 323.23827 323.23827 31136.943 31136.943 -70.47139 -70.47139 Loop time of 4.27891 on 1 procs for 1000 steps with 2000 atoms Performance: 20.192 ns/day, 1.189 hours/ns, 233.704 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0514 | 4.0514 | 4.0514 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 4.65 Other | | 0.01006 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.5755609541, Press = 1.03382717527858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13471.606 -13471.606 -13555.128 -13555.128 323.23827 323.23827 31136.943 31136.943 -70.47139 -70.47139 95000 -13466.891 -13466.891 -13554.829 -13554.829 340.32886 340.32886 31145.446 31145.446 -427.34754 -427.34754 Loop time of 4.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 18.501 ns/day, 1.297 hours/ns, 214.137 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4365 | 4.4365 | 4.4365 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.82 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18502 | 0.18502 | 0.18502 | 0.0 | 3.96 Other | | 0.009893 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118804 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.572817737994, Press = 0.995652101663614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13466.891 -13466.891 -13554.829 -13554.829 340.32886 340.32886 31145.446 31145.446 -427.34754 -427.34754 96000 -13470.865 -13470.865 -13555.181 -13555.181 326.31432 326.31432 31171.829 31171.829 -3078.0734 -3078.0734 Loop time of 4.37032 on 1 procs for 1000 steps with 2000 atoms Performance: 19.770 ns/day, 1.214 hours/ns, 228.816 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.254 | 4.254 | 4.254 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086621 | 0.086621 | 0.086621 | 0.0 | 1.98 Other | | 0.01011 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118726 ave 118726 max 118726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118726 Ave neighs/atom = 59.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.58350671183, Press = 0.722024229988969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13470.865 -13470.865 -13555.181 -13555.181 326.31432 326.31432 31171.829 31171.829 -3078.0734 -3078.0734 97000 -13465.575 -13465.575 -13554.052 -13554.052 342.4181 342.4181 31180.195 31180.195 -4418.735 -4418.735 Loop time of 4.65933 on 1 procs for 1000 steps with 2000 atoms Performance: 18.543 ns/day, 1.294 hours/ns, 214.623 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4454 | 4.4454 | 4.4454 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18521 | 0.18521 | 0.18521 | 0.0 | 3.98 Other | | 0.01021 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118666 ave 118666 max 118666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118666 Ave neighs/atom = 59.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.612513696256, Press = 0.332134308321389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13465.575 -13465.575 -13554.052 -13554.052 342.4181 342.4181 31180.195 31180.195 -4418.735 -4418.735 98000 -13468.229 -13468.229 -13555.862 -13555.862 339.15196 339.15196 31135.161 31135.161 920.52675 920.52675 Loop time of 3.79189 on 1 procs for 1000 steps with 2000 atoms Performance: 22.785 ns/day, 1.053 hours/ns, 263.721 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6387 | 3.6387 | 3.6387 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10471 | 0.10471 | 0.10471 | 0.0 | 2.76 Other | | 0.02993 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118542 ave 118542 max 118542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118542 Ave neighs/atom = 59.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.609070721842, Press = -0.0220396572830335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13468.229 -13468.229 -13555.862 -13555.862 339.15196 339.15196 31135.161 31135.161 920.52675 920.52675 99000 -13473.993 -13473.993 -13556.181 -13556.181 318.07624 318.07624 31145.59 31145.59 -295.09689 -295.09689 Loop time of 4.82676 on 1 procs for 1000 steps with 2000 atoms Performance: 17.900 ns/day, 1.341 hours/ns, 207.178 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6101 | 4.6101 | 4.6101 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 3.87 Other | | 0.0104 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118732 ave 118732 max 118732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118732 Ave neighs/atom = 59.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.587705022952, Press = 0.496249536045138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13473.993 -13473.993 -13556.181 -13556.181 318.07624 318.07624 31145.59 31145.59 -295.09689 -295.09689 100000 -13468.553 -13468.553 -13552.929 -13552.929 326.54608 326.54608 31118.468 31118.468 1402.9833 1402.9833 Loop time of 5.54342 on 1 procs for 1000 steps with 2000 atoms Performance: 15.586 ns/day, 1.540 hours/ns, 180.394 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3467 | 5.3467 | 5.3467 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039333 | 0.039333 | 0.039333 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12679 | 0.12679 | 0.12679 | 0.0 | 2.29 Other | | 0.03054 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118676 ave 118676 max 118676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118676 Ave neighs/atom = 59.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.562028094655, Press = 0.794384624524849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13468.553 -13468.553 -13552.929 -13552.929 326.54608 326.54608 31118.468 31118.468 1402.9833 1402.9833 101000 -13472.926 -13472.926 -13558.705 -13558.705 331.97263 331.97263 31136.422 31136.422 1149.6358 1149.6358 Loop time of 5.97304 on 1 procs for 1000 steps with 2000 atoms Performance: 14.465 ns/day, 1.659 hours/ns, 167.419 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7762 | 5.7762 | 5.7762 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1473 | 0.1473 | 0.1473 | 0.0 | 2.47 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118770 ave 118770 max 118770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118770 Ave neighs/atom = 59.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.5354642224, Press = 0.176287590167075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13472.926 -13472.926 -13558.705 -13558.705 331.97263 331.97263 31136.422 31136.422 1149.6358 1149.6358 102000 -13466.833 -13466.833 -13553.31 -13553.31 334.67164 334.67164 31127.022 31127.022 1384.9324 1384.9324 Loop time of 5.55838 on 1 procs for 1000 steps with 2000 atoms Performance: 15.544 ns/day, 1.544 hours/ns, 179.909 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3304 | 5.3304 | 5.3304 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 2.86 Other | | 0.0305 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118658 ave 118658 max 118658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118658 Ave neighs/atom = 59.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.524333372917, Press = 0.747525880244142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13466.833 -13466.833 -13553.31 -13553.31 334.67164 334.67164 31127.022 31127.022 1384.9324 1384.9324 103000 -13471.425 -13471.425 -13555.708 -13555.708 326.18522 326.18522 31146.771 31146.771 -615.49662 -615.49662 Loop time of 5.89613 on 1 procs for 1000 steps with 2000 atoms Performance: 14.654 ns/day, 1.638 hours/ns, 169.603 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6779 | 5.6779 | 5.6779 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039265 | 0.039265 | 0.039265 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 2.86 Other | | 0.01051 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118868 ave 118868 max 118868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118868 Ave neighs/atom = 59.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.527176501354, Press = 0.413193169713638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13471.425 -13471.425 -13555.708 -13555.708 326.18522 326.18522 31146.771 31146.771 -615.49662 -615.49662 104000 -13467.748 -13467.748 -13554.733 -13554.733 336.64044 336.64044 31135.23 31135.23 546.60213 546.60213 Loop time of 5.29882 on 1 procs for 1000 steps with 2000 atoms Performance: 16.306 ns/day, 1.472 hours/ns, 188.721 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1023 | 5.1023 | 5.1023 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 3.16 Other | | 0.01043 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118760 ave 118760 max 118760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118760 Ave neighs/atom = 59.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.491109597319, Press = 0.156208956467014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13467.748 -13467.748 -13554.733 -13554.733 336.64044 336.64044 31135.23 31135.23 546.60213 546.60213 105000 -13471.652 -13471.652 -13555.973 -13555.973 326.3285 326.3285 31157.641 31157.641 -1850.3073 -1850.3073 Loop time of 5.72749 on 1 procs for 1000 steps with 2000 atoms Performance: 15.085 ns/day, 1.591 hours/ns, 174.597 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.551 | 5.551 | 5.551 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14676 | 0.14676 | 0.14676 | 0.0 | 2.56 Other | | 0.0105 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118766 ave 118766 max 118766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118766 Ave neighs/atom = 59.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.478511011089, Press = -0.0902939424749285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13471.652 -13471.652 -13555.973 -13555.973 326.3285 326.3285 31157.641 31157.641 -1850.3073 -1850.3073 106000 -13468.987 -13468.987 -13554.707 -13554.707 331.74716 331.74716 31150.631 31150.631 -1504.1447 -1504.1447 Loop time of 4.52547 on 1 procs for 1000 steps with 2000 atoms Performance: 19.092 ns/day, 1.257 hours/ns, 220.972 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3685 | 4.3685 | 4.3685 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 2.81 Other | | 0.01045 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118692 ave 118692 max 118692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118692 Ave neighs/atom = 59.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477181836129, Press = 0.69337737523007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13468.987 -13468.987 -13554.707 -13554.707 331.74716 331.74716 31150.631 31150.631 -1504.1447 -1504.1447 107000 -13470.183 -13470.183 -13556.216 -13556.216 332.95672 332.95672 31168.946 31168.946 -2427.6629 -2427.6629 Loop time of 5.11124 on 1 procs for 1000 steps with 2000 atoms Performance: 16.904 ns/day, 1.420 hours/ns, 195.647 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8447 | 4.8447 | 4.8447 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21703 | 0.21703 | 0.21703 | 0.0 | 4.25 Other | | 0.01037 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118736 ave 118736 max 118736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118736 Ave neighs/atom = 59.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.498445380616, Press = 0.402384390550401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13470.183 -13470.183 -13556.216 -13556.216 332.95672 332.95672 31168.946 31168.946 -2427.6629 -2427.6629 108000 -13469.599 -13469.599 -13555.116 -13555.116 330.95909 330.95909 31165.048 31165.048 -3003.4056 -3003.4056 Loop time of 5.00683 on 1 procs for 1000 steps with 2000 atoms Performance: 17.256 ns/day, 1.391 hours/ns, 199.727 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8305 | 4.8305 | 4.8305 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 2.54 Other | | 0.03057 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3065 ave 3065 max 3065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118574 ave 118574 max 118574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118574 Ave neighs/atom = 59.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.51151652965, Press = -0.0688737528742442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13469.599 -13469.599 -13555.116 -13555.116 330.95909 330.95909 31165.048 31165.048 -3003.4056 -3003.4056 109000 -13470.564 -13470.564 -13555.644 -13555.644 329.26531 329.26531 31155.957 31155.957 -1277.4768 -1277.4768 Loop time of 5.53551 on 1 procs for 1000 steps with 2000 atoms Performance: 15.608 ns/day, 1.538 hours/ns, 180.652 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2785 | 5.2785 | 5.2785 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07909 | 0.07909 | 0.07909 | 0.0 | 1.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 3.03 Other | | 0.01043 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118630 ave 118630 max 118630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118630 Ave neighs/atom = 59.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533141893878, Press = -0.124158710741022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13470.564 -13470.564 -13555.644 -13555.644 329.26531 329.26531 31155.957 31155.957 -1277.4768 -1277.4768 110000 -13466.009 -13466.009 -13553.738 -13553.738 339.51934 339.51934 31145.433 31145.433 -1075.1428 -1075.1428 Loop time of 4.81147 on 1 procs for 1000 steps with 2000 atoms Performance: 17.957 ns/day, 1.337 hours/ns, 207.837 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6748 | 4.6748 | 4.6748 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 2.24 Other | | 0.01033 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118680 ave 118680 max 118680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118680 Ave neighs/atom = 59.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.527960830568, Press = 0.173512840100496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13466.009 -13466.009 -13553.738 -13553.738 339.51934 339.51934 31145.433 31145.433 -1075.1428 -1075.1428 111000 -13472.759 -13472.759 -13557.116 -13557.116 326.4713 326.4713 31155.587 31155.587 -1343.2688 -1343.2688 Loop time of 4.55429 on 1 procs for 1000 steps with 2000 atoms Performance: 18.971 ns/day, 1.265 hours/ns, 219.573 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3967 | 4.3967 | 4.3967 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 2.81 Other | | 0.01052 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118702 ave 118702 max 118702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118702 Ave neighs/atom = 59.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.513548213232, Press = 0.0387451464469264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13472.759 -13472.759 -13557.116 -13557.116 326.4713 326.4713 31155.587 31155.587 -1343.2688 -1343.2688 112000 -13468.419 -13468.419 -13556.275 -13556.275 340.01252 340.01252 31144.4 31144.4 -368.16415 -368.16415 Loop time of 4.56856 on 1 procs for 1000 steps with 2000 atoms Performance: 18.912 ns/day, 1.269 hours/ns, 218.887 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3889 | 4.3889 | 4.3889 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02112 | 0.02112 | 0.02112 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12822 | 0.12822 | 0.12822 | 0.0 | 2.81 Other | | 0.03032 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118676 ave 118676 max 118676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118676 Ave neighs/atom = 59.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.498876791088, Press = -0.514763688403786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13468.419 -13468.419 -13556.275 -13556.275 340.01252 340.01252 31144.4 31144.4 -368.16415 -368.16415 113000 -13475.315 -13475.315 -13557.55 -13557.55 318.25801 318.25801 31129.168 31129.168 1412.2896 1412.2896 Loop time of 4.83767 on 1 procs for 1000 steps with 2000 atoms Performance: 17.860 ns/day, 1.344 hours/ns, 206.711 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6409 | 4.6409 | 4.6409 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 3.04 Other | | 0.03044 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118790 ave 118790 max 118790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118790 Ave neighs/atom = 59.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.470570568031, Press = 0.281187538714858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13475.315 -13475.315 -13557.55 -13557.55 318.25801 318.25801 31129.168 31129.168 1412.2896 1412.2896 114000 -13468.433 -13468.433 -13554.275 -13554.275 332.21772 332.21772 31115.352 31115.352 1978.2151 1978.2151 Loop time of 4.64881 on 1 procs for 1000 steps with 2000 atoms Performance: 18.585 ns/day, 1.291 hours/ns, 215.109 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4497 | 4.4497 | 4.4497 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039412 | 0.039412 | 0.039412 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 3.21 Other | | 0.01061 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.453433062635, Press = 0.0742456456786274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13468.433 -13468.433 -13554.275 -13554.275 332.21772 332.21772 31115.352 31115.352 1978.2151 1978.2151 115000 -13471.025 -13471.025 -13556.648 -13556.648 331.36715 331.36715 31127.118 31127.118 2095.9992 2095.9992 Loop time of 5.91884 on 1 procs for 1000 steps with 2000 atoms Performance: 14.597 ns/day, 1.644 hours/ns, 168.952 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6594 | 5.6594 | 5.6594 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20785 | 0.20785 | 0.20785 | 0.0 | 3.51 Other | | 0.01238 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118764 ave 118764 max 118764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118764 Ave neighs/atom = 59.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.431118107294, Press = 0.944760611184237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13471.025 -13471.025 -13556.648 -13556.648 331.36715 331.36715 31127.118 31127.118 2095.9992 2095.9992 116000 -13469.764 -13469.764 -13552.918 -13552.918 321.81385 321.81385 31129.508 31129.508 690.58034 690.58034 Loop time of 3.92487 on 1 procs for 1000 steps with 2000 atoms Performance: 22.013 ns/day, 1.090 hours/ns, 254.786 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7467 | 3.7467 | 3.7467 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 3.27 Other | | 0.01059 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.397912791336, Press = 0.933372123170127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13469.764 -13469.764 -13552.918 -13552.918 321.81385 321.81385 31129.508 31129.508 690.58034 690.58034 117000 -13470.604 -13470.604 -13556.643 -13556.643 332.97987 332.97987 31160.446 31160.446 -1951.5931 -1951.5931 Loop time of 4.72498 on 1 procs for 1000 steps with 2000 atoms Performance: 18.286 ns/day, 1.312 hours/ns, 211.641 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.568 | 4.568 | 4.568 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10743 | 0.10743 | 0.10743 | 0.0 | 2.27 Other | | 0.03055 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.392157338342, Press = 0.194338309026124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13470.604 -13470.604 -13556.643 -13556.643 332.97987 332.97987 31160.446 31160.446 -1951.5931 -1951.5931 118000 -13466.996 -13466.996 -13555.897 -13555.897 344.05533 344.05533 31161.174 31161.174 -1807.644 -1807.644 Loop time of 4.85291 on 1 procs for 1000 steps with 2000 atoms Performance: 17.804 ns/day, 1.348 hours/ns, 206.062 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7135 | 4.7135 | 4.7135 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089797 | 0.089797 | 0.089797 | 0.0 | 1.85 Other | | 0.03046 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118672 ave 118672 max 118672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118672 Ave neighs/atom = 59.336 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.364397223424, Press = -0.135704605309473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13466.996 -13466.996 -13555.897 -13555.897 344.05533 344.05533 31161.174 31161.174 -1807.644 -1807.644 119000 -13469.919 -13469.919 -13556.826 -13556.826 336.34001 336.34001 31170.286 31170.286 -3232.4077 -3232.4077 Loop time of 5.35862 on 1 procs for 1000 steps with 2000 atoms Performance: 16.124 ns/day, 1.489 hours/ns, 186.615 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2006 | 5.2006 | 5.2006 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 0.35 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 2.39 Other | | 0.01045 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118676 ave 118676 max 118676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118676 Ave neighs/atom = 59.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.372471668818, Press = 0.43348409853385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13469.919 -13469.919 -13556.826 -13556.826 336.34001 336.34001 31170.286 31170.286 -3232.4077 -3232.4077 120000 -13466.578 -13466.578 -13554.715 -13554.715 341.09813 341.09813 31182.88 31182.88 -4268.8464 -4268.8464 Loop time of 5.92772 on 1 procs for 1000 steps with 2000 atoms Performance: 14.576 ns/day, 1.647 hours/ns, 168.699 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6096 | 5.6096 | 5.6096 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079257 | 0.079257 | 0.079257 | 0.0 | 1.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22834 | 0.22834 | 0.22834 | 0.0 | 3.85 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118598 ave 118598 max 118598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118598 Ave neighs/atom = 59.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.396497981305, Press = 0.0801818636397032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13466.578 -13466.578 -13554.715 -13554.715 341.09813 341.09813 31182.88 31182.88 -4268.8464 -4268.8464 121000 -13471.292 -13471.292 -13558.663 -13558.663 338.13755 338.13755 31128.724 31128.724 1475.3012 1475.3012 Loop time of 5.44432 on 1 procs for 1000 steps with 2000 atoms Performance: 15.870 ns/day, 1.512 hours/ns, 183.678 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2458 | 5.2458 | 5.2458 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 3.10 Other | | 0.0105 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118642 ave 118642 max 118642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118642 Ave neighs/atom = 59.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.414543300037, Press = -0.0758263917306902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13471.292 -13471.292 -13558.663 -13558.663 338.13755 338.13755 31128.724 31128.724 1475.3012 1475.3012 122000 -13465.924 -13465.924 -13552.91 -13552.91 336.64653 336.64653 31102.614 31102.614 3859.2789 3859.2789 Loop time of 4.90494 on 1 procs for 1000 steps with 2000 atoms Performance: 17.615 ns/day, 1.362 hours/ns, 203.876 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7274 | 4.7274 | 4.7274 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10815 | 0.10815 | 0.10815 | 0.0 | 2.20 Other | | 0.03057 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.428003503845, Press = 0.505264543855319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13465.924 -13465.924 -13552.91 -13552.91 336.64653 336.64653 31102.614 31102.614 3859.2789 3859.2789 123000 -13467.191 -13467.191 -13552.86 -13552.86 331.55024 331.55024 31112.293 31112.293 2695.0762 2695.0762 Loop time of 5.12357 on 1 procs for 1000 steps with 2000 atoms Performance: 16.863 ns/day, 1.423 hours/ns, 195.177 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8947 | 4.8947 | 4.8947 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059172 | 0.059172 | 0.059172 | 0.0 | 1.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13901 | 0.13901 | 0.13901 | 0.0 | 2.71 Other | | 0.03064 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118922 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.422334031725, Press = 1.3159466199983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13467.191 -13467.191 -13552.86 -13552.86 331.55024 331.55024 31112.293 31112.293 2695.0762 2695.0762 124000 -13472.576 -13472.576 -13557.248 -13557.248 327.6886 327.6886 31141.622 31141.622 732.85823 732.85823 Loop time of 5.00757 on 1 procs for 1000 steps with 2000 atoms Performance: 17.254 ns/day, 1.391 hours/ns, 199.698 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7911 | 4.7911 | 4.7911 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 3.33 Other | | 0.01047 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118922 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.400051929881, Press = 1.08031001833645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13472.576 -13472.576 -13557.248 -13557.248 327.6886 327.6886 31141.622 31141.622 732.85823 732.85823 125000 -13469.239 -13469.239 -13552.582 -13552.582 322.54549 322.54549 31146.303 31146.303 -1041.6405 -1041.6405 Loop time of 3.53282 on 1 procs for 1000 steps with 2000 atoms Performance: 24.456 ns/day, 0.981 hours/ns, 283.060 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4169 | 3.4169 | 3.4169 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086935 | 0.086935 | 0.086935 | 0.0 | 2.46 Other | | 0.01031 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118624 ave 118624 max 118624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118624 Ave neighs/atom = 59.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.382944492674, Press = 0.567191927702675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13469.239 -13469.239 -13552.582 -13552.582 322.54549 322.54549 31146.303 31146.303 -1041.6405 -1041.6405 126000 -13469.345 -13469.345 -13557.365 -13557.365 340.64736 340.64736 31130.533 31130.533 1250.5942 1250.5942 Loop time of 5.69287 on 1 procs for 1000 steps with 2000 atoms Performance: 15.177 ns/day, 1.581 hours/ns, 175.658 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4018 | 5.4018 | 5.4018 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05921 | 0.05921 | 0.05921 | 0.0 | 1.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22141 | 0.22141 | 0.22141 | 0.0 | 3.89 Other | | 0.01046 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118812 ave 118812 max 118812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118812 Ave neighs/atom = 59.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.368425198669, Press = 0.160684686387211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13469.345 -13469.345 -13557.365 -13557.365 340.64736 340.64736 31130.533 31130.533 1250.5942 1250.5942 127000 -13469.491 -13469.491 -13553.543 -13553.543 325.29092 325.29092 31164.515 31164.515 -3082.5988 -3082.5988 Loop time of 4.24091 on 1 procs for 1000 steps with 2000 atoms Performance: 20.373 ns/day, 1.178 hours/ns, 235.799 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0467 | 4.0467 | 4.0467 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14481 | 0.14481 | 0.14481 | 0.0 | 3.41 Other | | 0.0305 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.370601937736, Press = 0.69199844281925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13469.491 -13469.491 -13553.543 -13553.543 325.29092 325.29092 31164.515 31164.515 -3082.5988 -3082.5988 128000 -13472.497 -13472.497 -13556.75 -13556.75 326.06653 326.06653 31116.692 31116.692 2034.2411 2034.2411 Loop time of 5.83459 on 1 procs for 1000 steps with 2000 atoms Performance: 14.808 ns/day, 1.621 hours/ns, 171.392 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6376 | 5.6376 | 5.6376 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039025 | 0.039025 | 0.039025 | 0.0 | 0.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 2.53 Other | | 0.01036 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344789237236, Press = 0.632648295231074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13472.497 -13472.497 -13556.75 -13556.75 326.06653 326.06653 31116.692 31116.692 2034.2411 2034.2411 129000 -13468.741 -13468.741 -13555.374 -13555.374 335.27818 335.27818 31129.927 31129.927 1091.8637 1091.8637 Loop time of 5.17301 on 1 procs for 1000 steps with 2000 atoms Performance: 16.702 ns/day, 1.437 hours/ns, 193.311 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9948 | 4.9948 | 4.9948 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 2.87 Other | | 0.01054 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118800 ave 118800 max 118800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118800 Ave neighs/atom = 59.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.324819409736, Press = 0.582695333115764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13468.741 -13468.741 -13555.374 -13555.374 335.27818 335.27818 31129.927 31129.927 1091.8637 1091.8637 130000 -13472.861 -13472.861 -13557.654 -13557.654 328.15795 328.15795 31167.586 31167.586 -2764.0225 -2764.0225 Loop time of 5.62457 on 1 procs for 1000 steps with 2000 atoms Performance: 15.361 ns/day, 1.562 hours/ns, 177.791 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5055 | 5.5055 | 5.5055 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087572 | 0.087572 | 0.087572 | 0.0 | 1.56 Other | | 0.01239 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118894 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315243260554, Press = 0.80962427198343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13472.861 -13472.861 -13557.654 -13557.654 328.15795 328.15795 31167.586 31167.586 -2764.0225 -2764.0225 131000 -13468.632 -13468.632 -13553.895 -13553.895 329.97762 329.97762 31167.689 31167.689 -3181.747 -3181.747 Loop time of 4.54139 on 1 procs for 1000 steps with 2000 atoms Performance: 19.025 ns/day, 1.261 hours/ns, 220.197 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.385 | 4.385 | 4.385 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087226 | 0.087226 | 0.087226 | 0.0 | 1.92 Other | | 0.03035 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118660 ave 118660 max 118660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118660 Ave neighs/atom = 59.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295925960285, Press = 0.248695340837835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13468.632 -13468.632 -13553.895 -13553.895 329.97762 329.97762 31167.689 31167.689 -3181.747 -3181.747 132000 -13475.555 -13475.555 -13560.714 -13560.714 329.575 329.575 31157.615 31157.615 -1337.4237 -1337.4237 Loop time of 4.49555 on 1 procs for 1000 steps with 2000 atoms Performance: 19.219 ns/day, 1.249 hours/ns, 222.442 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3389 | 4.3389 | 4.3389 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 2.39 Other | | 0.0305 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118668 ave 118668 max 118668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118668 Ave neighs/atom = 59.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31140.2691997986 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0