# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302343912422657*${_u_distance} variable latticeconst_converted equal 3.302343912422657*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30234391242266 Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000 pair_coeff * * Ta #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36013.6300215875 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*1*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36013.6300215875*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36013.6300215875 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16107.817 -16107.817 -16183.565 -16183.565 293.15 293.15 36013.63 36013.63 2246.5748 2246.5748 1000 -16028.237 -16028.237 -16096.549 -16096.549 264.37618 264.37618 36067.619 36067.619 7310.7245 7310.7245 Loop time of 79.4145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.060 hours/ns, 12.592 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.307 | 79.307 | 79.307 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022901 | 0.022901 | 0.022901 | 0.0 | 0.03 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.075075 | 0.075075 | 0.075075 | 0.0 | 0.09 Other | | 0.00961 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16028.237 -16028.237 -16096.549 -16096.549 264.37618 264.37618 36067.619 36067.619 7310.7245 7310.7245 2000 -16028.07 -16028.07 -16106.015 -16106.015 301.65212 301.65212 36206.144 36206.144 -1003.6887 -1003.6887 Loop time of 81.3909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.609 hours/ns, 12.286 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.285 | 81.285 | 81.285 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.074148 | 0.074148 | 0.074148 | 0.0 | 0.09 Other | | 0.00944 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128858.0 ave 128858 max 128858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128858 Ave neighs/atom = 64.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16028.07 -16028.07 -16106.015 -16106.015 301.65212 301.65212 36206.144 36206.144 -1003.6887 -1003.6887 3000 -16031.051 -16031.051 -16109.093 -16109.093 302.03143 302.03143 36165.491 36165.491 948.4605 948.4605 Loop time of 80.415 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.338 hours/ns, 12.435 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.31 | 80.31 | 80.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022221 | 0.022221 | 0.022221 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.073163 | 0.073163 | 0.073163 | 0.0 | 0.09 Other | | 0.009381 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16031.051 -16031.051 -16109.093 -16109.093 302.03143 302.03143 36165.491 36165.491 948.4605 948.4605 4000 -16031.503 -16031.503 -16103.545 -16103.545 278.81006 278.81006 36191.194 36191.194 -92.176912 -92.176912 Loop time of 78.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.769 hours/ns, 12.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.263 | 78.263 | 78.263 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.07132 | 0.07132 | 0.07132 | 0.0 | 0.09 Other | | 0.009019 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128470.0 ave 128470 max 128470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128470 Ave neighs/atom = 64.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16031.503 -16031.503 -16103.545 -16103.545 278.81006 278.81006 36191.194 36191.194 -92.176912 -92.176912 5000 -16030.82 -16030.82 -16101.999 -16101.999 275.47007 275.47007 36216.277 36216.277 -1554.026 -1554.026 Loop time of 79.8689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.765 | 79.765 | 79.765 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.0728 | 0.0728 | 0.0728 | 0.0 | 0.09 Other | | 0.009175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128730.0 ave 128730 max 128730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128730 Ave neighs/atom = 64.365000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26369342862, Press = 101.915119904278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16030.82 -16030.82 -16101.999 -16101.999 275.47007 275.47007 36216.277 36216.277 -1554.026 -1554.026 6000 -16031.311 -16031.311 -16103.435 -16103.435 279.12579 279.12579 36193.087 36193.087 -265.56096 -265.56096 Loop time of 79.467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.074 hours/ns, 12.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.361 | 79.361 | 79.361 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.07539 | 0.07539 | 0.07539 | 0.0 | 0.09 Other | | 0.009077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128596.0 ave 128596 max 128596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128596 Ave neighs/atom = 64.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.735780101711, Press = 1.52943264254101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16031.311 -16031.311 -16103.435 -16103.435 279.12579 279.12579 36193.087 36193.087 -265.56096 -265.56096 7000 -16031.7 -16031.7 -16102.557 -16102.557 274.22147 274.22147 36202.844 36202.844 -540.42129 -540.42129 Loop time of 78.6074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.835 hours/ns, 12.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.502 | 78.502 | 78.502 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.074907 | 0.074907 | 0.074907 | 0.0 | 0.10 Other | | 0.008957 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128668.0 ave 128668 max 128668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128668 Ave neighs/atom = 64.334000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.799920589664, Press = 26.1375247262257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16031.7 -16031.7 -16102.557 -16102.557 274.22147 274.22147 36202.844 36202.844 -540.42129 -540.42129 8000 -16028.011 -16028.011 -16107.954 -16107.954 309.38511 309.38511 36255.742 36255.742 -3718.2254 -3718.2254 Loop time of 78.8155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.71 | 78.71 | 78.71 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.074838 | 0.074838 | 0.074838 | 0.0 | 0.09 Other | | 0.008984 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128534.0 ave 128534 max 128534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128534 Ave neighs/atom = 64.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.910293147727, Press = -1.42362545744749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16028.011 -16028.011 -16107.954 -16107.954 309.38511 309.38511 36255.742 36255.742 -3718.2254 -3718.2254 9000 -16031.154 -16031.154 -16107.569 -16107.569 295.73382 295.73382 36240.096 36240.096 -2815.8685 -2815.8685 Loop time of 78.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.116 | 78.116 | 78.116 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.074756 | 0.074756 | 0.074756 | 0.0 | 0.10 Other | | 0.008995 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.309560100521, Press = 9.32190008355292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16031.154 -16031.154 -16107.569 -16107.569 295.73382 295.73382 36240.096 36240.096 -2815.8685 -2815.8685 10000 -16028.278 -16028.278 -16108.554 -16108.554 310.67565 310.67565 36237.752 36237.752 -2641.2284 -2641.2284 Loop time of 78.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.729 hours/ns, 12.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.12 | 78.12 | 78.12 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.074966 | 0.074966 | 0.074966 | 0.0 | 0.10 Other | | 0.008967 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128448.0 ave 128448 max 128448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128448 Ave neighs/atom = 64.224000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.339411970275, Press = 1.38057330878958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16028.278 -16028.278 -16108.554 -16108.554 310.67565 310.67565 36237.752 36237.752 -2641.2284 -2641.2284 11000 -16031.027 -16031.027 -16104.388 -16104.388 283.91461 283.91461 36177.632 36177.632 689.14114 689.14114 Loop time of 79.8689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.762 | 79.762 | 79.762 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.075778 | 0.075778 | 0.075778 | 0.0 | 0.09 Other | | 0.009079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128398.0 ave 128398 max 128398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128398 Ave neighs/atom = 64.199000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.531318585193, Press = 5.21049709922947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16031.027 -16031.027 -16104.388 -16104.388 283.91461 283.91461 36177.632 36177.632 689.14114 689.14114 12000 -16032.516 -16032.516 -16103.889 -16103.889 276.22029 276.22029 36222.338 36222.338 -1834.6279 -1834.6279 Loop time of 78.7902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.684 | 78.684 | 78.684 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.075242 | 0.075242 | 0.075242 | 0.0 | 0.10 Other | | 0.008985 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128558.0 ave 128558 max 128558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128558 Ave neighs/atom = 64.279000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220821997409, Press = 11.2922321437812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16032.516 -16032.516 -16103.889 -16103.889 276.22029 276.22029 36222.338 36222.338 -1834.6279 -1834.6279 13000 -16028.925 -16028.925 -16103.021 -16103.021 286.76029 286.76029 36227.967 36227.967 -1784.4668 -1784.4668 Loop time of 79.3613 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.045 hours/ns, 12.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.254 | 79.254 | 79.254 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.076432 | 0.076432 | 0.076432 | 0.0 | 0.10 Other | | 0.009035 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048879454712, Press = 6.7606795018173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16028.925 -16028.925 -16103.021 -16103.021 286.76029 286.76029 36227.967 36227.967 -1784.4668 -1784.4668 14000 -16035.003 -16035.003 -16105.721 -16105.721 273.68565 273.68565 36219.235 36219.235 -1771.8764 -1771.8764 Loop time of 79.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.004 hours/ns, 12.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.109 | 79.109 | 79.109 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.075363 | 0.075363 | 0.075363 | 0.0 | 0.10 Other | | 0.009032 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846437400682, Press = 5.07597824028756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16035.003 -16035.003 -16105.721 -16105.721 273.68565 273.68565 36219.235 36219.235 -1771.8764 -1771.8764 15000 -16028.657 -16028.657 -16104.515 -16104.515 293.57977 293.57977 36190.197 36190.197 132.61807 132.61807 Loop time of 78.9467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.930 hours/ns, 12.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.84 | 78.84 | 78.84 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.075268 | 0.075268 | 0.075268 | 0.0 | 0.10 Other | | 0.009081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77274424819, Press = 10.0177560943605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16028.657 -16028.657 -16104.515 -16104.515 293.57977 293.57977 36190.197 36190.197 132.61807 132.61807 16000 -16032.705 -16032.705 -16109.624 -16109.624 297.68209 297.68209 36177.127 36177.127 296.49973 296.49973 Loop time of 81.0246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.507 hours/ns, 12.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.916 | 80.916 | 80.916 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.076836 | 0.076836 | 0.076836 | 0.0 | 0.09 Other | | 0.009232 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128546.0 ave 128546 max 128546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128546 Ave neighs/atom = 64.273000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780794204298, Press = 5.08472961001861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16032.705 -16032.705 -16109.624 -16109.624 297.68209 297.68209 36177.127 36177.127 296.49973 296.49973 17000 -16029.647 -16029.647 -16106.805 -16106.805 298.60955 298.60955 36222.56 36222.56 -1784.0019 -1784.0019 Loop time of 78.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.683 | 78.683 | 78.683 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.075219 | 0.075219 | 0.075219 | 0.0 | 0.10 Other | | 0.009056 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.682752470669, Press = 2.13249550957058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16029.647 -16029.647 -16106.805 -16106.805 298.60955 298.60955 36222.56 36222.56 -1784.0019 -1784.0019 18000 -16030.433 -16030.433 -16105.179 -16105.179 289.2753 289.2753 36213.966 36213.966 -1253.5705 -1253.5705 Loop time of 79.5745 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.104 hours/ns, 12.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.468 | 79.468 | 79.468 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.075794 | 0.075794 | 0.075794 | 0.0 | 0.10 Other | | 0.009108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.671948707174, Press = 2.93460044254635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16030.433 -16030.433 -16105.179 -16105.179 289.2753 289.2753 36213.966 36213.966 -1253.5705 -1253.5705 19000 -16031.572 -16031.572 -16105.387 -16105.387 285.67149 285.67149 36184.159 36184.159 169.462 169.462 Loop time of 79.7558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.154 hours/ns, 12.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.648 | 79.648 | 79.648 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.07624 | 0.07624 | 0.07624 | 0.0 | 0.10 Other | | 0.009124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.618696166337, Press = 4.32690418519766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16031.572 -16031.572 -16105.387 -16105.387 285.67149 285.67149 36184.159 36184.159 169.462 169.462 20000 -16029.112 -16029.112 -16106.33 -16106.33 298.84189 298.84189 36188.674 36188.674 -57.721408 -57.721408 Loop time of 79.3652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.046 hours/ns, 12.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.259 | 79.259 | 79.259 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.075525 | 0.075525 | 0.075525 | 0.0 | 0.10 Other | | 0.009093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128538.0 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 64.269000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63374995452, Press = 2.40193682299455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16029.112 -16029.112 -16106.33 -16106.33 298.84189 298.84189 36188.674 36188.674 -57.721408 -57.721408 21000 -16032.674 -16032.674 -16103.728 -16103.728 274.98709 274.98709 36174.197 36174.197 699.14017 699.14017 Loop time of 78.6446 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.846 hours/ns, 12.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.539 | 78.539 | 78.539 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.03 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.074946 | 0.074946 | 0.074946 | 0.0 | 0.10 Other | | 0.00899 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.835996413687, Press = 4.34010890624076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16032.674 -16032.674 -16103.728 -16103.728 274.98709 274.98709 36174.197 36174.197 699.14017 699.14017 22000 -16031.907 -16031.907 -16106.683 -16106.683 289.39133 289.39133 36151.474 36151.474 1804.9848 1804.9848 Loop time of 80.4391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.344 hours/ns, 12.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.331 | 80.331 | 80.331 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.076606 | 0.076606 | 0.076606 | 0.0 | 0.10 Other | | 0.009172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128704.0 ave 128704 max 128704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128704 Ave neighs/atom = 64.352000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.967896388079, Press = 4.22239560087729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16031.907 -16031.907 -16106.683 -16106.683 289.39133 289.39133 36151.474 36151.474 1804.9848 1804.9848 23000 -16028.54 -16028.54 -16104.264 -16104.264 293.06031 293.06031 36169.119 36169.119 1074.9178 1074.9178 Loop time of 78.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.861 hours/ns, 12.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.594 | 78.594 | 78.594 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.074985 | 0.074985 | 0.074985 | 0.0 | 0.10 Other | | 0.009049 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128540.0 ave 128540 max 128540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128540 Ave neighs/atom = 64.270000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973188619018, Press = 5.64850443075608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16028.54 -16028.54 -16104.264 -16104.264 293.06031 293.06031 36169.119 36169.119 1074.9178 1074.9178 24000 -16029.957 -16029.957 -16108.105 -16108.105 302.43916 302.43916 36151.664 36151.664 1760.1837 1760.1837 Loop time of 78.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.806 hours/ns, 12.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.395 | 78.395 | 78.395 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.07473 | 0.07473 | 0.07473 | 0.0 | 0.10 Other | | 0.008932 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149322189759, Press = 5.45154262628111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16029.957 -16029.957 -16108.105 -16108.105 302.43916 302.43916 36151.664 36151.664 1760.1837 1760.1837 25000 -16029.432 -16029.432 -16108.364 -16108.364 305.47477 305.47477 36210.844 36210.844 -1287.9113 -1287.9113 Loop time of 78.0759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.688 hours/ns, 12.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.971 | 77.971 | 77.971 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.074281 | 0.074281 | 0.074281 | 0.0 | 0.10 Other | | 0.008915 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128592.0 ave 128592 max 128592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128592 Ave neighs/atom = 64.296000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144273973659, Press = 3.01361383990803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16029.432 -16029.432 -16108.364 -16108.364 305.47477 305.47477 36210.844 36210.844 -1287.9113 -1287.9113 26000 -16031.837 -16031.837 -16110.256 -16110.256 303.49064 303.49064 36167.459 36167.459 749.507 749.507 Loop time of 76.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.137 hours/ns, 13.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.989 | 75.989 | 75.989 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.10 Other | | 0.008695 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128492.0 ave 128492 max 128492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128492 Ave neighs/atom = 64.246000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214003511594, Press = 1.026962983194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16031.837 -16031.837 -16110.256 -16110.256 303.49064 303.49064 36167.459 36167.459 749.507 749.507 27000 -16032.717 -16032.717 -16103.665 -16103.665 274.57545 274.57545 36171.392 36171.392 824.85981 824.85981 Loop time of 77.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.486 hours/ns, 12.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.245 | 77.245 | 77.245 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.073732 | 0.073732 | 0.073732 | 0.0 | 0.10 Other | | 0.008834 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128446.0 ave 128446 max 128446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128446 Ave neighs/atom = 64.223000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138847342312, Press = 1.68887175725802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16032.717 -16032.717 -16103.665 -16103.665 274.57545 274.57545 36171.392 36171.392 824.85981 824.85981 28000 -16030.19 -16030.19 -16107.381 -16107.381 298.73492 298.73492 36115.477 36115.477 3751.2278 3751.2278 Loop time of 77.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.597 | 77.597 | 77.597 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.074562 | 0.074562 | 0.074562 | 0.0 | 0.10 Other | | 0.008845 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128532.0 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154297506404, Press = 0.442226501464212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16030.19 -16030.19 -16107.381 -16107.381 298.73492 298.73492 36115.477 36115.477 3751.2278 3751.2278 29000 -16033.193 -16033.193 -16108.514 -16108.514 291.50368 291.50368 36145.881 36145.881 1953.8579 1953.8579 Loop time of 78.936 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.927 hours/ns, 12.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.83 | 78.83 | 78.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.075011 | 0.075011 | 0.075011 | 0.0 | 0.10 Other | | 0.008994 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128594.0 ave 128594 max 128594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128594 Ave neighs/atom = 64.297000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106118920915, Press = 1.56255654472089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16033.193 -16033.193 -16108.514 -16108.514 291.50368 291.50368 36145.881 36145.881 1953.8579 1953.8579 30000 -16028.376 -16028.376 -16106.559 -16106.559 302.57481 302.57481 36171.065 36171.065 908.3143 908.3143 Loop time of 77.9082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.641 hours/ns, 12.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.803 | 77.803 | 77.803 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.07456 | 0.07456 | 0.07456 | 0.0 | 0.10 Other | | 0.008824 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128488.0 ave 128488 max 128488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128488 Ave neighs/atom = 64.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.06046395012, Press = 2.15820592805451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16028.376 -16028.376 -16106.559 -16106.559 302.57481 302.57481 36171.065 36171.065 908.3143 908.3143 31000 -16033.48 -16033.48 -16108.167 -16108.167 289.04734 289.04734 36164.187 36164.187 984.16193 984.16193 Loop time of 77.7044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.585 hours/ns, 12.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.6 | 77.6 | 77.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.073978 | 0.073978 | 0.073978 | 0.0 | 0.10 Other | | 0.008854 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128524.0 ave 128524 max 128524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128524 Ave neighs/atom = 64.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024268993956, Press = 0.674591715523999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16033.48 -16033.48 -16108.167 -16108.167 289.04734 289.04734 36164.187 36164.187 984.16193 984.16193 32000 -16028.249 -16028.249 -16107.47 -16107.47 306.59389 306.59389 36171.689 36171.689 883.24849 883.24849 Loop time of 77.4532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.515 hours/ns, 12.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.349 | 77.349 | 77.349 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.073966 | 0.073966 | 0.073966 | 0.0 | 0.10 Other | | 0.008805 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128494.0 ave 128494 max 128494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128494 Ave neighs/atom = 64.247000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.027100515401, Press = -0.24604522756842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16028.249 -16028.249 -16107.47 -16107.47 306.59389 306.59389 36171.689 36171.689 883.24849 883.24849 33000 -16033.335 -16033.335 -16106.445 -16106.445 282.94603 282.94603 36179.861 36179.861 343.87342 343.87342 Loop time of 78.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.914 hours/ns, 12.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.783 | 78.783 | 78.783 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.075152 | 0.075152 | 0.075152 | 0.0 | 0.10 Other | | 0.009105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128466.0 ave 128466 max 128466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128466 Ave neighs/atom = 64.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946933249954, Press = 0.107215854524391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16033.335 -16033.335 -16106.445 -16106.445 282.94603 282.94603 36179.861 36179.861 343.87342 343.87342 34000 -16028.661 -16028.661 -16108.504 -16108.504 309.00137 309.00137 36178.049 36178.049 506.11097 506.11097 Loop time of 77.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.531 hours/ns, 12.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.408 | 77.408 | 77.408 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.07462 | 0.07462 | 0.07462 | 0.0 | 0.10 Other | | 0.008774 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927662445834, Press = 0.0774427062491952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16028.661 -16028.661 -16108.504 -16108.504 309.00137 309.00137 36178.049 36178.049 506.11097 506.11097 35000 -16031.051 -16031.051 -16105.927 -16105.927 289.77775 289.77775 36168.349 36168.349 1000.6614 1000.6614 Loop time of 78.1369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.705 hours/ns, 12.798 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.032 | 78.032 | 78.032 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.074516 | 0.074516 | 0.074516 | 0.0 | 0.10 Other | | 0.008857 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128524.0 ave 128524 max 128524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128524 Ave neighs/atom = 64.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902915281902, Press = 1.48259980478308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16031.051 -16031.051 -16105.927 -16105.927 289.77775 289.77775 36168.349 36168.349 1000.6614 1000.6614 36000 -16032.307 -16032.307 -16105.535 -16105.535 283.40031 283.40031 36163.982 36163.982 1277.2987 1277.2987 Loop time of 77.3391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.483 hours/ns, 12.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.235 | 77.235 | 77.235 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.073947 | 0.073947 | 0.073947 | 0.0 | 0.10 Other | | 0.008797 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.827116267639, Press = 0.863892651079192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16032.307 -16032.307 -16105.535 -16105.535 283.40031 283.40031 36163.982 36163.982 1277.2987 1277.2987 37000 -16030.959 -16030.959 -16105.205 -16105.205 287.33814 287.33814 36174.506 36174.506 733.26066 733.26066 Loop time of 74.0623 on 1 procs for 1000 steps with 2000 atoms Performance: 1.167 ns/day, 20.573 hours/ns, 13.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.963 | 73.963 | 73.963 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.070793 | 0.070793 | 0.070793 | 0.0 | 0.10 Other | | 0.008378 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128620.0 ave 128620 max 128620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128620 Ave neighs/atom = 64.310000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813747357415, Press = 1.55960720337413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16030.959 -16030.959 -16105.205 -16105.205 287.33814 287.33814 36174.506 36174.506 733.26066 733.26066 38000 -16034.575 -16034.575 -16107.624 -16107.624 282.7075 282.7075 36170.542 36170.542 683.34995 683.34995 Loop time of 75.2143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.149 ns/day, 20.893 hours/ns, 13.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.114 | 75.114 | 75.114 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.071572 | 0.071572 | 0.071572 | 0.0 | 0.10 Other | | 0.008385 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128574.0 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749653665564, Press = 2.66493799701726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16034.575 -16034.575 -16107.624 -16107.624 282.7075 282.7075 36170.542 36170.542 683.34995 683.34995 39000 -16027.389 -16027.389 -16104.392 -16104.392 298.00953 298.00953 36208.99 36208.99 -884.96098 -884.96098 Loop time of 74.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.155 ns/day, 20.782 hours/ns, 13.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.716 | 74.716 | 74.716 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.071187 | 0.071187 | 0.071187 | 0.0 | 0.10 Other | | 0.008396 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128580.0 ave 128580 max 128580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128580 Ave neighs/atom = 64.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780033723523, Press = 3.42747738518151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16027.389 -16027.389 -16104.392 -16104.392 298.00953 298.00953 36208.99 36208.99 -884.96098 -884.96098 40000 -16033.207 -16033.207 -16107.696 -16107.696 288.27819 288.27819 36167.855 36167.855 905.04927 905.04927 Loop time of 75.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.912 hours/ns, 13.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.183 | 75.183 | 75.183 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.071759 | 0.071759 | 0.071759 | 0.0 | 0.10 Other | | 0.008386 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128564.0 ave 128564 max 128564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128564 Ave neighs/atom = 64.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813894232142, Press = 2.12777137369227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16033.207 -16033.207 -16107.696 -16107.696 288.27819 288.27819 36167.855 36167.855 905.04927 905.04927 41000 -16029.482 -16029.482 -16106.442 -16106.442 297.84363 297.84363 36162.473 36162.473 1464.8587 1464.8587 Loop time of 74.2711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.631 hours/ns, 13.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.171 | 74.171 | 74.171 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020555 | 0.020555 | 0.020555 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.071032 | 0.071032 | 0.071032 | 0.0 | 0.10 Other | | 0.008341 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128506.0 ave 128506 max 128506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128506 Ave neighs/atom = 64.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751996889143, Press = 2.60028820387712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16029.482 -16029.482 -16106.442 -16106.442 297.84363 297.84363 36162.473 36162.473 1464.8587 1464.8587 42000 -16032.466 -16032.466 -16110.329 -16110.329 301.33678 301.33678 36187.048 36187.048 -236.99497 -236.99497 Loop time of 74.2482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.625 hours/ns, 13.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.149 | 74.149 | 74.149 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.070754 | 0.070754 | 0.070754 | 0.0 | 0.10 Other | | 0.008311 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128514.0 ave 128514 max 128514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128514 Ave neighs/atom = 64.257000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.748815242149, Press = 1.50952016395338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16032.466 -16032.466 -16110.329 -16110.329 301.33678 301.33678 36187.048 36187.048 -236.99497 -236.99497 43000 -16032.539 -16032.539 -16107.062 -16107.062 288.41463 288.41463 36198.17 36198.17 -630.55604 -630.55604 Loop time of 74.9452 on 1 procs for 1000 steps with 2000 atoms Performance: 1.153 ns/day, 20.818 hours/ns, 13.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.845 | 74.845 | 74.845 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.071473 | 0.071473 | 0.071473 | 0.0 | 0.10 Other | | 0.008463 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128508.0 ave 128508 max 128508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128508 Ave neighs/atom = 64.254000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683879549386, Press = 1.36088628721318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16032.539 -16032.539 -16107.062 -16107.062 288.41463 288.41463 36198.17 36198.17 -630.55604 -630.55604 44000 -16029.243 -16029.243 -16105.292 -16105.292 294.31744 294.31744 36181.968 36181.968 452.6053 452.6053 Loop time of 74.8238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.155 ns/day, 20.784 hours/ns, 13.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.723 | 74.723 | 74.723 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020827 | 0.020827 | 0.020827 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.071411 | 0.071411 | 0.071411 | 0.0 | 0.10 Other | | 0.008442 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128478.0 ave 128478 max 128478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128478 Ave neighs/atom = 64.239000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.681674078248, Press = 0.197365743889485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16029.243 -16029.243 -16105.292 -16105.292 294.31744 294.31744 36181.968 36181.968 452.6053 452.6053 45000 -16032.514 -16032.514 -16105.376 -16105.376 281.98425 281.98425 36184.026 36184.026 207.09385 207.09385 Loop time of 74.8469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.791 hours/ns, 13.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.746 | 74.746 | 74.746 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.07133 | 0.07133 | 0.07133 | 0.0 | 0.10 Other | | 0.008456 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128536.0 ave 128536 max 128536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128536 Ave neighs/atom = 64.268000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685393760945, Press = 1.09213288037217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16032.514 -16032.514 -16105.376 -16105.376 281.98425 281.98425 36184.026 36184.026 207.09385 207.09385 46000 -16029.3 -16029.3 -16105.83 -16105.83 296.18171 296.18171 36211.785 36211.785 -1229.2183 -1229.2183 Loop time of 75.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.144 ns/day, 20.973 hours/ns, 13.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.401 | 75.401 | 75.401 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.072195 | 0.072195 | 0.072195 | 0.0 | 0.10 Other | | 0.00852 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128532.0 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.711347554194, Press = 1.58573478239316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16029.3 -16029.3 -16105.83 -16105.83 296.18171 296.18171 36211.785 36211.785 -1229.2183 -1229.2183 47000 -16030.418 -16030.418 -16106.752 -16106.752 295.42243 295.42243 36214.059 36214.059 -1367.8262 -1367.8262 Loop time of 73.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.320 hours/ns, 13.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.056 | 73.056 | 73.056 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.068984 | 0.068984 | 0.068984 | 0.0 | 0.09 Other | | 0.007962 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128528.0 ave 128528 max 128528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128528 Ave neighs/atom = 64.264000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.711093833918, Press = 0.353720528303352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16030.418 -16030.418 -16106.752 -16106.752 295.42243 295.42243 36214.059 36214.059 -1367.8262 -1367.8262 48000 -16026.872 -16026.872 -16104.633 -16104.633 300.94401 300.94401 36188.111 36188.111 204.89006 204.89006 Loop time of 72.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.249 hours/ns, 13.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.801 | 72.801 | 72.801 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.06897 | 0.06897 | 0.06897 | 0.0 | 0.09 Other | | 0.007991 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128548.0 ave 128548 max 128548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128548 Ave neighs/atom = 64.274000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768086487056, Press = 0.691341546164483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16026.872 -16026.872 -16104.633 -16104.633 300.94401 300.94401 36188.111 36188.111 204.89006 204.89006 49000 -16030.416 -16030.416 -16104.317 -16104.317 286.00672 286.00672 36226.685 36226.685 -1902.6706 -1902.6706 Loop time of 72.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.256 hours/ns, 13.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.825 | 72.825 | 72.825 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.069222 | 0.069222 | 0.069222 | 0.0 | 0.09 Other | | 0.008014 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128580.0 ave 128580 max 128580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128580 Ave neighs/atom = 64.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.760277626713, Press = 0.864887965656326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16030.416 -16030.416 -16104.317 -16104.317 286.00672 286.00672 36226.685 36226.685 -1902.6706 -1902.6706 50000 -16029.439 -16029.439 -16105.774 -16105.774 295.42302 295.42302 36235.472 36235.472 -2399.3679 -2399.3679 Loop time of 72.6677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.185 hours/ns, 13.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.571 | 72.571 | 72.571 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.068813 | 0.068813 | 0.068813 | 0.0 | 0.09 Other | | 0.007839 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128520.0 ave 128520 max 128520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128520 Ave neighs/atom = 64.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794256353865, Press = 0.985981966881283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16029.439 -16029.439 -16105.774 -16105.774 295.42302 295.42302 36235.472 36235.472 -2399.3679 -2399.3679 51000 -16033.735 -16033.735 -16107.136 -16107.136 284.06769 284.06769 36230.69 36230.69 -2429.2316 -2429.2316 Loop time of 72.7342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.188 ns/day, 20.204 hours/ns, 13.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.637 | 72.637 | 72.637 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019918 | 0.019918 | 0.019918 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.06932 | 0.06932 | 0.06932 | 0.0 | 0.10 Other | | 0.00803 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128482.0 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 64.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729176505765, Press = 0.49446784682834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16033.735 -16033.735 -16107.136 -16107.136 284.06769 284.06769 36230.69 36230.69 -2429.2316 -2429.2316 52000 -16028.752 -16028.752 -16106.194 -16106.194 299.71138 299.71138 36195.74 36195.74 -353.68431 -353.68431 Loop time of 73.0026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.279 hours/ns, 13.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.905 | 72.905 | 72.905 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.06945 | 0.06945 | 0.06945 | 0.0 | 0.10 Other | | 0.007936 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739677374263, Press = 0.450695577481986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16028.752 -16028.752 -16106.194 -16106.194 299.71138 299.71138 36195.74 36195.74 -353.68431 -353.68431 53000 -16029.731 -16029.731 -16105.144 -16105.144 291.85747 291.85747 36213.01 36213.01 -1201.1714 -1201.1714 Loop time of 72.6932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.193 hours/ns, 13.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.597 | 72.597 | 72.597 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.068837 | 0.068837 | 0.068837 | 0.0 | 0.09 Other | | 0.007901 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128502.0 ave 128502 max 128502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128502 Ave neighs/atom = 64.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76207851668, Press = 0.407823912045149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16029.731 -16029.731 -16105.144 -16105.144 291.85747 291.85747 36213.01 36213.01 -1201.1714 -1201.1714 54000 -16026.536 -16026.536 -16105.571 -16105.571 305.87278 305.87278 36238.03 36238.03 -2405.8258 -2405.8258 Loop time of 71.0959 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.749 hours/ns, 14.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.001 | 71.001 | 71.001 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067881 | 0.067881 | 0.067881 | 0.0 | 0.10 Other | | 0.007403 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128492.0 ave 128492 max 128492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128492 Ave neighs/atom = 64.246000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808036649275, Press = 0.749040180948806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16026.536 -16026.536 -16105.571 -16105.571 305.87278 305.87278 36238.03 36238.03 -2405.8258 -2405.8258 55000 -16031.029 -16031.029 -16106.78 -16106.78 293.16294 293.16294 36233.375 36233.375 -2437.3309 -2437.3309 Loop time of 70.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.710 hours/ns, 14.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.861 | 70.861 | 70.861 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067581 | 0.067581 | 0.067581 | 0.0 | 0.10 Other | | 0.007378 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128472.0 ave 128472 max 128472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128472 Ave neighs/atom = 64.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865054121788, Press = 0.73699465159432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16031.029 -16031.029 -16106.78 -16106.78 293.16294 293.16294 36233.375 36233.375 -2437.3309 -2437.3309 56000 -16033.09 -16033.09 -16108.425 -16108.425 291.55416 291.55416 36233.964 36233.964 -2672.6842 -2672.6842 Loop time of 70.989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067514 | 0.067514 | 0.067514 | 0.0 | 0.10 Other | | 0.007366 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846371136035, Press = 1.26378864533524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16033.09 -16033.09 -16108.425 -16108.425 291.55416 291.55416 36233.964 36233.964 -2672.6842 -2672.6842 57000 -16028.659 -16028.659 -16104.088 -16104.088 291.9167 291.9167 36197.006 36197.006 -324.72537 -324.72537 Loop time of 71.0448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.95 | 70.95 | 70.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067602 | 0.067602 | 0.067602 | 0.0 | 0.10 Other | | 0.007339 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128466.0 ave 128466 max 128466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128466 Ave neighs/atom = 64.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821382716985, Press = 0.820875468414979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16028.659 -16028.659 -16104.088 -16104.088 291.9167 291.9167 36197.006 36197.006 -324.72537 -324.72537 58000 -16031.538 -16031.538 -16107.749 -16107.749 294.94469 294.94469 36207.691 36207.691 -1317.0866 -1317.0866 Loop time of 71.0208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.926 | 70.926 | 70.926 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067615 | 0.067615 | 0.067615 | 0.0 | 0.10 Other | | 0.007361 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810104339914, Press = 0.0396169487884584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16031.538 -16031.538 -16107.749 -16107.749 294.94469 294.94469 36207.691 36207.691 -1317.0866 -1317.0866 59000 -16031.446 -16031.446 -16107.225 -16107.225 293.27193 293.27193 36185.737 36185.737 65.17152 65.17152 Loop time of 70.9548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.710 hours/ns, 14.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.86 | 70.86 | 70.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067788 | 0.067788 | 0.067788 | 0.0 | 0.10 Other | | 0.007439 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128534.0 ave 128534 max 128534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128534 Ave neighs/atom = 64.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.756138767297, Press = -0.148190961556499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16031.446 -16031.446 -16107.225 -16107.225 293.27193 293.27193 36185.737 36185.737 65.17152 65.17152 60000 -16027.458 -16027.458 -16106.611 -16106.611 306.32815 306.32815 36209.986 36209.986 -1127.6228 -1127.6228 Loop time of 71.0662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.741 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.972 | 70.972 | 70.972 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.03 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.067843 | 0.067843 | 0.067843 | 0.0 | 0.10 Other | | 0.007366 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128542.0 ave 128542 max 128542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128542 Ave neighs/atom = 64.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774543563203, Press = 0.122197621432083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16027.458 -16027.458 -16106.611 -16106.611 306.32815 306.32815 36209.986 36209.986 -1127.6228 -1127.6228 61000 -16032.484 -16032.484 -16104.008 -16104.008 276.80309 276.80309 36185.436 36185.436 271.67863 271.67863 Loop time of 71.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.753 hours/ns, 14.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.016 | 71.016 | 71.016 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067886 | 0.067886 | 0.067886 | 0.0 | 0.10 Other | | 0.007434 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128562.0 ave 128562 max 128562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128562 Ave neighs/atom = 64.281000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791602343737, Press = 0.348194727843791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16032.484 -16032.484 -16104.008 -16104.008 276.80309 276.80309 36185.436 36185.436 271.67863 271.67863 62000 -16026.735 -16026.735 -16105.229 -16105.229 303.78069 303.78069 36204.674 36204.674 -659.17039 -659.17039 Loop time of 71.1175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.755 hours/ns, 14.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.023 | 71.023 | 71.023 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067444 | 0.067444 | 0.067444 | 0.0 | 0.09 Other | | 0.00734 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788409171179, Press = 0.95261986511477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16026.735 -16026.735 -16105.229 -16105.229 303.78069 303.78069 36204.674 36204.674 -659.17039 -659.17039 63000 -16026.989 -16026.989 -16105.144 -16105.144 302.46518 302.46518 36227.551 36227.551 -1885.0285 -1885.0285 Loop time of 71.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.749 hours/ns, 14.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.003 | 71.003 | 71.003 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067695 | 0.067695 | 0.067695 | 0.0 | 0.10 Other | | 0.007368 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128500.0 ave 128500 max 128500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128500 Ave neighs/atom = 64.250000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798648845024, Press = 0.847676006482526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16026.989 -16026.989 -16105.144 -16105.144 302.46518 302.46518 36227.551 36227.551 -1885.0285 -1885.0285 64000 -16032.212 -16032.212 -16107.073 -16107.073 289.72034 289.72034 36225.327 36225.327 -2079.1548 -2079.1548 Loop time of 71.1541 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.765 hours/ns, 14.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.06 | 71.06 | 71.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067596 | 0.067596 | 0.067596 | 0.0 | 0.09 Other | | 0.007387 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128532.0 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841620429432, Press = 0.728600588783355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16032.212 -16032.212 -16107.073 -16107.073 289.72034 289.72034 36225.327 36225.327 -2079.1548 -2079.1548 65000 -16029.473 -16029.473 -16102.556 -16102.556 282.83923 282.83923 36237.772 36237.772 -2308.6048 -2308.6048 Loop time of 71.0378 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.943 | 70.943 | 70.943 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.06775 | 0.06775 | 0.06775 | 0.0 | 0.10 Other | | 0.007406 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128480.0 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.240000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854953858076, Press = 0.0790233392057667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16029.473 -16029.473 -16102.556 -16102.556 282.83923 282.83923 36237.772 36237.772 -2308.6048 -2308.6048 66000 -16029.695 -16029.695 -16105.359 -16105.359 292.82725 292.82725 36229.735 36229.735 -2043.71 -2043.71 Loop time of 71.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.731 hours/ns, 14.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.936 | 70.936 | 70.936 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.068005 | 0.068005 | 0.068005 | 0.0 | 0.10 Other | | 0.007399 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128478.0 ave 128478 max 128478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128478 Ave neighs/atom = 64.239000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.835474611483, Press = 0.566811569254238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16029.695 -16029.695 -16105.359 -16105.359 292.82725 292.82725 36229.735 36229.735 -2043.71 -2043.71 67000 -16032.801 -16032.801 -16107.967 -16107.967 290.89915 290.89915 36240.007 36240.007 -2910.1857 -2910.1857 Loop time of 71.0762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.982 | 70.982 | 70.982 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 0.03 Output | 2.2e-05 | 2.2e-05 | 2.2e-05 | 0.0 | 0.00 Modify | 0.067476 | 0.067476 | 0.067476 | 0.0 | 0.09 Other | | 0.007366 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128464.0 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864720852182, Press = 0.510148958834576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16032.801 -16032.801 -16107.967 -16107.967 290.89915 290.89915 36240.007 36240.007 -2910.1857 -2910.1857 68000 -16029.895 -16029.895 -16101.528 -16101.528 277.22776 277.22776 36204.561 36204.561 -538.52559 -538.52559 Loop time of 71.0797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.744 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.985 | 70.985 | 70.985 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.067507 | 0.067507 | 0.067507 | 0.0 | 0.09 Other | | 0.007402 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128404.0 ave 128404 max 128404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128404 Ave neighs/atom = 64.202000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862682858975, Press = 0.558989004175366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16029.895 -16029.895 -16101.528 -16101.528 277.22776 277.22776 36204.561 36204.561 -538.52559 -538.52559 69000 -16031.715 -16031.715 -16105.597 -16105.597 285.93133 285.93133 36204.211 36204.211 -778.24759 -778.24759 Loop time of 70.9845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.718 hours/ns, 14.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.89 | 70.89 | 70.89 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067489 | 0.067489 | 0.067489 | 0.0 | 0.10 Other | | 0.007382 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128550.0 ave 128550 max 128550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128550 Ave neighs/atom = 64.275000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82852117787, Press = 0.507739869913812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16031.715 -16031.715 -16105.597 -16105.597 285.93133 285.93133 36204.211 36204.211 -778.24759 -778.24759 70000 -16030.895 -16030.895 -16106.886 -16106.886 294.09223 294.09223 36200.664 36200.664 -651.78997 -651.78997 Loop time of 71.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.732 hours/ns, 14.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.942 | 70.942 | 70.942 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067306 | 0.067306 | 0.067306 | 0.0 | 0.09 Other | | 0.007315 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128474.0 ave 128474 max 128474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128474 Ave neighs/atom = 64.237000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851024785639, Press = 0.66714739609138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16030.895 -16030.895 -16106.886 -16106.886 294.09223 294.09223 36200.664 36200.664 -651.78997 -651.78997 71000 -16031.148 -16031.148 -16105.059 -16105.059 286.04107 286.04107 36243.149 36243.149 -2779.2097 -2779.2097 Loop time of 71.1256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.031 | 71.031 | 71.031 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067474 | 0.067474 | 0.067474 | 0.0 | 0.09 Other | | 0.007328 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128502.0 ave 128502 max 128502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128502 Ave neighs/atom = 64.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853983007873, Press = 1.35294828255543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16031.148 -16031.148 -16105.059 -16105.059 286.04107 286.04107 36243.149 36243.149 -2779.2097 -2779.2097 72000 -16033.494 -16033.494 -16109.753 -16109.753 295.13173 295.13173 36227.657 36227.657 -2396.6757 -2396.6757 Loop time of 70.8913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.797 | 70.797 | 70.797 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067564 | 0.067564 | 0.067564 | 0.0 | 0.10 Other | | 0.007324 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128436.0 ave 128436 max 128436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128436 Ave neighs/atom = 64.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808739507588, Press = 0.519193530846836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16033.494 -16033.494 -16109.753 -16109.753 295.13173 295.13173 36227.657 36227.657 -2396.6757 -2396.6757 73000 -16028.912 -16028.912 -16104.275 -16104.275 291.6617 291.6617 36210.766 36210.766 -960.794 -960.794 Loop time of 71.0162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.727 hours/ns, 14.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.922 | 70.922 | 70.922 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067525 | 0.067525 | 0.067525 | 0.0 | 0.10 Other | | 0.007348 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128394.0 ave 128394 max 128394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128394 Ave neighs/atom = 64.197000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79674365396, Press = 0.594547642554798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16028.912 -16028.912 -16104.275 -16104.275 291.6617 291.6617 36210.766 36210.766 -960.794 -960.794 74000 -16027.483 -16027.483 -16104.207 -16104.207 296.93004 296.93004 36210.367 36210.367 -953.48491 -953.48491 Loop time of 71.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.746 hours/ns, 14.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.99 | 70.99 | 70.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067683 | 0.067683 | 0.067683 | 0.0 | 0.10 Other | | 0.007401 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128520.0 ave 128520 max 128520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128520 Ave neighs/atom = 64.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797284948367, Press = 0.334706714307913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16027.483 -16027.483 -16104.207 -16104.207 296.93004 296.93004 36210.367 36210.367 -953.48491 -953.48491 75000 -16029.927 -16029.927 -16104.265 -16104.265 287.69693 287.69693 36242.002 36242.002 -2688.1026 -2688.1026 Loop time of 70.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.709 hours/ns, 14.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.857 | 70.857 | 70.857 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067544 | 0.067544 | 0.067544 | 0.0 | 0.10 Other | | 0.007403 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128500.0 ave 128500 max 128500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128500 Ave neighs/atom = 64.250000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774904937777, Press = 0.273902582444072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16029.927 -16029.927 -16104.265 -16104.265 287.69693 287.69693 36242.002 36242.002 -2688.1026 -2688.1026 76000 -16026.34 -16026.34 -16105.16 -16105.16 305.04227 305.04227 36272.357 36272.357 -4149.7961 -4149.7961 Loop time of 71.0615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.967 | 70.967 | 70.967 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067575 | 0.067575 | 0.067575 | 0.0 | 0.10 Other | | 0.007344 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128524.0 ave 128524 max 128524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128524 Ave neighs/atom = 64.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780819496041, Press = 0.305686041572449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16026.34 -16026.34 -16105.16 -16105.16 305.04227 305.04227 36272.357 36272.357 -4149.7961 -4149.7961 77000 -16032.889 -16032.889 -16106.085 -16106.085 283.27713 283.27713 36225.231 36225.231 -2037.5192 -2037.5192 Loop time of 70.9893 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067591 | 0.067591 | 0.067591 | 0.0 | 0.10 Other | | 0.007358 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128438.0 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787684983761, Press = 0.167676173944549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16032.889 -16032.889 -16106.085 -16106.085 283.27713 283.27713 36225.231 36225.231 -2037.5192 -2037.5192 78000 -16026.164 -16026.164 -16104.709 -16104.709 303.9784 303.9784 36204.105 36204.105 -571.44373 -571.44373 Loop time of 70.894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.693 hours/ns, 14.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.799 | 70.799 | 70.799 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.06764 | 0.06764 | 0.06764 | 0.0 | 0.10 Other | | 0.007421 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128502.0 ave 128502 max 128502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128502 Ave neighs/atom = 64.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789713406756, Press = 0.312153883827195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16026.164 -16026.164 -16104.709 -16104.709 303.9784 303.9784 36204.105 36204.105 -571.44373 -571.44373 79000 -16030.376 -16030.376 -16106.654 -16106.654 295.20743 295.20743 36230.541 36230.541 -2222.2682 -2222.2682 Loop time of 70.9512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.709 hours/ns, 14.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.857 | 70.857 | 70.857 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019342 | 0.019342 | 0.019342 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067505 | 0.067505 | 0.067505 | 0.0 | 0.10 Other | | 0.007383 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128506.0 ave 128506 max 128506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128506 Ave neighs/atom = 64.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798735573262, Press = 0.314000232867172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16030.376 -16030.376 -16106.654 -16106.654 295.20743 295.20743 36230.541 36230.541 -2222.2682 -2222.2682 80000 -16034.608 -16034.608 -16107.538 -16107.538 282.24724 282.24724 36220.255 36220.255 -1896.7897 -1896.7897 Loop time of 71.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.976 | 70.976 | 70.976 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.067579 | 0.067579 | 0.067579 | 0.0 | 0.10 Other | | 0.007356 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128424.0 ave 128424 max 128424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128424 Ave neighs/atom = 64.212000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767358598016, Press = 0.103791352277483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16034.608 -16034.608 -16107.538 -16107.538 282.24724 282.24724 36220.255 36220.255 -1896.7897 -1896.7897 81000 -16028.825 -16028.825 -16104.988 -16104.988 294.75872 294.75872 36218.125 36218.125 -1494.4397 -1494.4397 Loop time of 71.0983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.750 hours/ns, 14.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.004 | 71.004 | 71.004 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067425 | 0.067425 | 0.067425 | 0.0 | 0.09 Other | | 0.007296 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128512.0 ave 128512 max 128512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128512 Ave neighs/atom = 64.256000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758775887565, Press = 0.247438595524048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16028.825 -16028.825 -16104.988 -16104.988 294.75872 294.75872 36218.125 36218.125 -1494.4397 -1494.4397 82000 -16030.572 -16030.572 -16106.662 -16106.662 294.47661 294.47661 36203.469 36203.469 -858.91938 -858.91938 Loop time of 71.1186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.755 hours/ns, 14.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.024 | 71.024 | 71.024 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067537 | 0.067537 | 0.067537 | 0.0 | 0.09 Other | | 0.007299 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.756606925981, Press = 0.471561710010823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16030.572 -16030.572 -16106.662 -16106.662 294.47661 294.47661 36203.469 36203.469 -858.91938 -858.91938 83000 -16032.138 -16032.138 -16105.924 -16105.924 285.55922 285.55922 36209.188 36209.188 -1144.6041 -1144.6041 Loop time of 70.9752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.715 hours/ns, 14.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.881 | 70.881 | 70.881 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.067603 | 0.067603 | 0.067603 | 0.0 | 0.10 Other | | 0.007348 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128494.0 ave 128494 max 128494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128494 Ave neighs/atom = 64.247000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.762018930935, Press = 0.262246560466059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16032.138 -16032.138 -16105.924 -16105.924 285.55922 285.55922 36209.188 36209.188 -1144.6041 -1144.6041 84000 -16028.297 -16028.297 -16105.354 -16105.354 298.218 298.218 36212.71 36212.71 -1262.5398 -1262.5398 Loop time of 71.0112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.917 | 70.917 | 70.917 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067543 | 0.067543 | 0.067543 | 0.0 | 0.10 Other | | 0.0073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128538.0 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 64.269000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.760212438367, Press = -0.040747842140718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16028.297 -16028.297 -16105.354 -16105.354 298.218 298.218 36212.71 36212.71 -1262.5398 -1262.5398 85000 -16034.477 -16034.477 -16106.632 -16106.632 279.24633 279.24633 36201.439 36201.439 -891.31256 -891.31256 Loop time of 71.1033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.009 | 71.009 | 71.009 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.03 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.067707 | 0.067707 | 0.067707 | 0.0 | 0.10 Other | | 0.0074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128528.0 ave 128528 max 128528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128528 Ave neighs/atom = 64.264000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.742344975187, Press = 0.639453797889255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16034.477 -16034.477 -16106.632 -16106.632 279.24633 279.24633 36201.439 36201.439 -891.31256 -891.31256 86000 -16029.81 -16029.81 -16105.885 -16105.885 294.41779 294.41779 36221.417 36221.417 -1780.3282 -1780.3282 Loop time of 71.1076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.752 hours/ns, 14.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.013 | 71.013 | 71.013 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067606 | 0.067606 | 0.067606 | 0.0 | 0.10 Other | | 0.007409 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128534.0 ave 128534 max 128534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128534 Ave neighs/atom = 64.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73329340016, Press = 0.23233723574884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16029.81 -16029.81 -16105.885 -16105.885 294.41779 294.41779 36221.417 36221.417 -1780.3282 -1780.3282 87000 -16030.738 -16030.738 -16105.149 -16105.149 287.98105 287.98105 36197.844 36197.844 -390.36218 -390.36218 Loop time of 71.0912 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.748 hours/ns, 14.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.997 | 70.997 | 70.997 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067719 | 0.067719 | 0.067719 | 0.0 | 0.10 Other | | 0.007399 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128516.0 ave 128516 max 128516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128516 Ave neighs/atom = 64.258000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.724593534313, Press = 0.401954146847674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16030.738 -16030.738 -16105.149 -16105.149 287.98105 287.98105 36197.844 36197.844 -390.36218 -390.36218 88000 -16028.867 -16028.867 -16106.18 -16106.18 299.20987 299.20987 36199.71 36199.71 -556.49241 -556.49241 Loop time of 70.9922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.898 | 70.898 | 70.898 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01942 | 0.01942 | 0.01942 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.067399 | 0.067399 | 0.067399 | 0.0 | 0.09 Other | | 0.007368 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128488.0 ave 128488 max 128488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128488 Ave neighs/atom = 64.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751072086802, Press = 0.661411947930165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16028.867 -16028.867 -16106.18 -16106.18 299.20987 299.20987 36199.71 36199.71 -556.49241 -556.49241 89000 -16030.426 -16030.426 -16106.088 -16106.088 292.82117 292.82117 36232.229 36232.229 -2403.9692 -2403.9692 Loop time of 71.0213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.927 | 70.927 | 70.927 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067586 | 0.067586 | 0.067586 | 0.0 | 0.10 Other | | 0.007336 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128524.0 ave 128524 max 128524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128524 Ave neighs/atom = 64.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.732005385798, Press = 0.373829173093772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16030.426 -16030.426 -16106.088 -16106.088 292.82117 292.82117 36232.229 36232.229 -2403.9692 -2403.9692 90000 -16029.826 -16029.826 -16104.411 -16104.411 288.64828 288.64828 36227.786 36227.786 -1970.6176 -1970.6176 Loop time of 71.0377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.944 | 70.944 | 70.944 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067444 | 0.067444 | 0.067444 | 0.0 | 0.09 Other | | 0.007324 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128488.0 ave 128488 max 128488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128488 Ave neighs/atom = 64.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.720251635628, Press = 0.175180775077206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16029.826 -16029.826 -16104.411 -16104.411 288.64828 288.64828 36227.786 36227.786 -1970.6176 -1970.6176 91000 -16030.245 -16030.245 -16106.413 -16106.413 294.77835 294.77835 36240.424 36240.424 -2717.8935 -2717.8935 Loop time of 70.95 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.708 hours/ns, 14.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.856 | 70.856 | 70.856 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.067592 | 0.067592 | 0.067592 | 0.0 | 0.10 Other | | 0.007356 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128492.0 ave 128492 max 128492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128492 Ave neighs/atom = 64.246000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730430333408, Press = 0.118488279959774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16030.245 -16030.245 -16106.413 -16106.413 294.77835 294.77835 36240.424 36240.424 -2717.8935 -2717.8935 92000 -16032.716 -16032.716 -16108.529 -16108.529 293.40447 293.40447 36213.092 36213.092 -1423.2727 -1423.2727 Loop time of 71.0088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.914 | 70.914 | 70.914 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067503 | 0.067503 | 0.067503 | 0.0 | 0.10 Other | | 0.007345 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128412.0 ave 128412 max 128412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128412 Ave neighs/atom = 64.206000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754098764753, Press = 0.313536926333285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16032.716 -16032.716 -16108.529 -16108.529 293.40447 293.40447 36213.092 36213.092 -1423.2727 -1423.2727 93000 -16027.44 -16027.44 -16104.457 -16104.457 298.06448 298.06448 36212.193 36212.193 -1075.0584 -1075.0584 Loop time of 71.0441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.734 hours/ns, 14.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.95 | 70.95 | 70.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.06774 | 0.06774 | 0.06774 | 0.0 | 0.10 Other | | 0.007379 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128404.0 ave 128404 max 128404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128404 Ave neighs/atom = 64.202000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758020308071, Press = 0.349343734143555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16027.44 -16027.44 -16104.457 -16104.457 298.06448 298.06448 36212.193 36212.193 -1075.0584 -1075.0584 94000 -16030.412 -16030.412 -16107.129 -16107.129 296.90184 296.90184 36185.164 36185.164 143.80186 143.80186 Loop time of 71.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.734 hours/ns, 14.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.948 | 70.948 | 70.948 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.10 Other | | 0.00737 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128546.0 ave 128546 max 128546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128546 Ave neighs/atom = 64.273000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78126241542, Press = 0.844169460008307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16030.412 -16030.412 -16107.129 -16107.129 296.90184 296.90184 36185.164 36185.164 143.80186 143.80186 95000 -16029.533 -16029.533 -16105.517 -16105.517 294.06446 294.06446 36171.631 36171.631 996.62037 996.62037 Loop time of 70.9544 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.710 hours/ns, 14.094 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.86 | 70.86 | 70.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067765 | 0.067765 | 0.067765 | 0.0 | 0.10 Other | | 0.00742 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128492.0 ave 128492 max 128492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128492 Ave neighs/atom = 64.246000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768713410005, Press = 0.810528284580068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16029.533 -16029.533 -16105.517 -16105.517 294.06446 294.06446 36171.631 36171.631 996.62037 996.62037 96000 -16033.369 -16033.369 -16108.259 -16108.259 289.83218 289.83218 36138.107 36138.107 2459.8861 2459.8861 Loop time of 71.047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.952 | 70.952 | 70.952 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067705 | 0.067705 | 0.067705 | 0.0 | 0.10 Other | | 0.00742 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128498.0 ave 128498 max 128498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128498 Ave neighs/atom = 64.249000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.760564320253, Press = 1.03767945890661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16033.369 -16033.369 -16108.259 -16108.259 289.83218 289.83218 36138.107 36138.107 2459.8861 2459.8861 97000 -16028.469 -16028.469 -16105.093 -16105.093 296.54551 296.54551 36150.127 36150.127 2173.1771 2173.1771 Loop time of 71.0902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.996 | 70.996 | 70.996 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.03 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.067451 | 0.067451 | 0.067451 | 0.0 | 0.09 Other | | 0.007363 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768448582616, Press = 0.702277684551006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16028.469 -16028.469 -16105.093 -16105.093 296.54551 296.54551 36150.127 36150.127 2173.1771 2173.1771 98000 -16031.719 -16031.719 -16106.243 -16106.243 288.41655 288.41655 36152.396 36152.396 1867.6002 1867.6002 Loop time of 71.1154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.021 | 71.021 | 71.021 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067362 | 0.067362 | 0.067362 | 0.0 | 0.09 Other | | 0.007303 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128574.0 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.792816236979, Press = 0.785477044847342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16031.719 -16031.719 -16106.243 -16106.243 288.41655 288.41655 36152.396 36152.396 1867.6002 1867.6002 99000 -16032.171 -16032.171 -16105.618 -16105.618 284.24532 284.24532 36171.382 36171.382 826.59422 826.59422 Loop time of 71.151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.764 hours/ns, 14.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.056 | 71.056 | 71.056 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067637 | 0.067637 | 0.067637 | 0.0 | 0.10 Other | | 0.007408 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128542.0 ave 128542 max 128542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128542 Ave neighs/atom = 64.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804988087634, Press = 0.831796148413777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16032.171 -16032.171 -16105.618 -16105.618 284.24532 284.24532 36171.382 36171.382 826.59422 826.59422 100000 -16029.698 -16029.698 -16105.422 -16105.422 293.06068 293.06068 36156.151 36156.151 1766.7195 1766.7195 Loop time of 71.0278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.933 | 70.933 | 70.933 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067638 | 0.067638 | 0.067638 | 0.0 | 0.10 Other | | 0.007366 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128554.0 ave 128554 max 128554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128554 Ave neighs/atom = 64.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.799383820938, Press = 0.425127638249379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16029.698 -16029.698 -16105.422 -16105.422 293.06068 293.06068 36156.151 36156.151 1766.7195 1766.7195 101000 -16032.932 -16032.932 -16108.136 -16108.136 291.05021 291.05021 36166.076 36166.076 1014.2893 1014.2893 Loop time of 71.1154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.021 | 71.021 | 71.021 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.067697 | 0.067697 | 0.067697 | 0.0 | 0.10 Other | | 0.007401 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.7793664442, Press = 0.555544031249759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16032.932 -16032.932 -16108.136 -16108.136 291.05021 291.05021 36166.076 36166.076 1014.2893 1014.2893 102000 -16030.102 -16030.102 -16106.188 -16106.188 294.46099 294.46099 36146.528 36146.528 2327.2986 2327.2986 Loop time of 71.0616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.967 | 70.967 | 70.967 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.0676 | 0.0676 | 0.0676 | 0.0 | 0.10 Other | | 0.007388 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128464.0 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.771185972557, Press = 0.761711929665515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16030.102 -16030.102 -16106.188 -16106.188 294.46099 294.46099 36146.528 36146.528 2327.2986 2327.2986 103000 -16033.736 -16033.736 -16106.331 -16106.331 280.94812 280.94812 36188 36188 -85.2004 -85.2004 Loop time of 71.1032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.008 | 71.008 | 71.008 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.06775 | 0.06775 | 0.06775 | 0.0 | 0.10 Other | | 0.007479 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128564.0 ave 128564 max 128564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128564 Ave neighs/atom = 64.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744554981851, Press = 0.593980711891724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16033.736 -16033.736 -16106.331 -16106.331 280.94812 280.94812 36188 36188 -85.2004 -85.2004 104000 -16031.664 -16031.664 -16108.105 -16108.105 295.8339 295.8339 36182.341 36182.341 218.14984 218.14984 Loop time of 71.1246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.03 | 71.03 | 71.03 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.067677 | 0.067677 | 0.067677 | 0.0 | 0.10 Other | | 0.007419 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751371393901, Press = 0.501174435910782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16031.664 -16031.664 -16108.105 -16108.105 295.8339 295.8339 36182.341 36182.341 218.14984 218.14984 105000 -16026.861 -16026.861 -16104.441 -16104.441 300.24062 300.24062 36116.454 36116.454 4046.9166 4046.9166 Loop time of 71.0662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.741 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.972 | 70.972 | 70.972 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067532 | 0.067532 | 0.067532 | 0.0 | 0.10 Other | | 0.007425 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128462.0 ave 128462 max 128462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128462 Ave neighs/atom = 64.231000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.748898045621, Press = 0.450499385883841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16026.861 -16026.861 -16104.441 -16104.441 300.24062 300.24062 36116.454 36116.454 4046.9166 4046.9166 106000 -16031.842 -16031.842 -16107.282 -16107.282 291.96019 291.96019 36153.573 36153.573 1693.5254 1693.5254 Loop time of 71.0622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.968 | 70.968 | 70.968 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067565 | 0.067565 | 0.067565 | 0.0 | 0.10 Other | | 0.007335 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128628.0 ave 128628 max 128628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128628 Ave neighs/atom = 64.314000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749294786237, Press = 0.302382196737803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16031.842 -16031.842 -16107.282 -16107.282 291.96019 291.96019 36153.573 36153.573 1693.5254 1693.5254 107000 -16028.01 -16028.01 -16103.389 -16103.389 291.7262 291.7262 36184.154 36184.154 403.26114 403.26114 Loop time of 71.1611 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.767 hours/ns, 14.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.067 | 71.067 | 71.067 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067462 | 0.067462 | 0.067462 | 0.0 | 0.09 Other | | 0.007374 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128514.0 ave 128514 max 128514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128514 Ave neighs/atom = 64.257000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767154453643, Press = 0.321354932005781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -16028.01 -16028.01 -16103.389 -16103.389 291.7262 291.7262 36184.154 36184.154 403.26114 403.26114 108000 -16028.967 -16028.967 -16105.653 -16105.653 296.78117 296.78117 36191.678 36191.678 -165.26764 -165.26764 Loop time of 71.0773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.744 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.983 | 70.983 | 70.983 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019342 | 0.019342 | 0.019342 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067589 | 0.067589 | 0.067589 | 0.0 | 0.10 Other | | 0.007358 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128520.0 ave 128520 max 128520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128520 Ave neighs/atom = 64.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.770255230919, Press = 0.220315968211118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16028.967 -16028.967 -16105.653 -16105.653 296.78117 296.78117 36191.678 36191.678 -165.26764 -165.26764 109000 -16033.815 -16033.815 -16107.271 -16107.271 284.28072 284.28072 36191.632 36191.632 -362.76777 -362.76777 Loop time of 71.0577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.738 hours/ns, 14.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.963 | 70.963 | 70.963 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.06741 | 0.06741 | 0.06741 | 0.0 | 0.09 Other | | 0.007363 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128510.0 ave 128510 max 128510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128510 Ave neighs/atom = 64.255000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77952743831, Press = 0.137772182847314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16033.815 -16033.815 -16107.271 -16107.271 284.28072 284.28072 36191.632 36191.632 -362.76777 -362.76777 110000 -16030.334 -16030.334 -16105.447 -16105.447 290.69394 290.69394 36135.756 36135.756 2796.1165 2796.1165 Loop time of 71.202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.108 | 71.108 | 71.108 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067583 | 0.067583 | 0.067583 | 0.0 | 0.09 Other | | 0.007345 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128500.0 ave 128500 max 128500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128500 Ave neighs/atom = 64.250000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781697263329, Press = 0.370670223743192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16030.334 -16030.334 -16105.447 -16105.447 290.69394 290.69394 36135.756 36135.756 2796.1165 2796.1165 111000 -16031.669 -16031.669 -16106.946 -16106.946 291.33162 291.33162 36122.67 36122.67 3297.1218 3297.1218 Loop time of 71.0743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.98 | 70.98 | 70.98 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067367 | 0.067367 | 0.067367 | 0.0 | 0.09 Other | | 0.007349 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128596.0 ave 128596 max 128596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128596 Ave neighs/atom = 64.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78202537281, Press = 0.487890611954246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16031.669 -16031.669 -16106.946 -16106.946 291.33162 291.33162 36122.67 36122.67 3297.1218 3297.1218 112000 -16028.093 -16028.093 -16107.528 -16107.528 307.42483 307.42483 36144.223 36144.223 2270.4677 2270.4677 Loop time of 71.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.741 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.975 | 70.975 | 70.975 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.06745 | 0.06745 | 0.06745 | 0.0 | 0.09 Other | | 0.007336 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128580.0 ave 128580 max 128580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128580 Ave neighs/atom = 64.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.81187868885, Press = 0.281784670540967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16028.093 -16028.093 -16107.528 -16107.528 307.42483 307.42483 36144.223 36144.223 2270.4677 2270.4677 113000 -16030.553 -16030.553 -16105.76 -16105.76 291.06095 291.06095 36146.955 36146.955 2127.158 2127.158 Loop time of 71.0502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.736 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.956 | 70.956 | 70.956 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067553 | 0.067553 | 0.067553 | 0.0 | 0.10 Other | | 0.007344 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128572.0 ave 128572 max 128572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128572 Ave neighs/atom = 64.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823024852787, Press = 0.455547519006627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16030.553 -16030.553 -16105.76 -16105.76 291.06095 291.06095 36146.955 36146.955 2127.158 2127.158 114000 -16028.652 -16028.652 -16106.496 -16106.496 301.26348 301.26348 36181.189 36181.189 380.25507 380.25507 Loop time of 71.0018 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.907 | 70.907 | 70.907 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067555 | 0.067555 | 0.067555 | 0.0 | 0.10 Other | | 0.007361 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128600.0 ave 128600 max 128600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128600 Ave neighs/atom = 64.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816437402023, Press = 0.424559641125798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16028.652 -16028.652 -16106.496 -16106.496 301.26348 301.26348 36181.189 36181.189 380.25507 380.25507 115000 -16031.806 -16031.806 -16107.667 -16107.667 293.59078 293.59078 36208.192 36208.192 -1216.915 -1216.915 Loop time of 70.9889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067688 | 0.067688 | 0.067688 | 0.0 | 0.10 Other | | 0.007347 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128544.0 ave 128544 max 128544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128544 Ave neighs/atom = 64.272000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822687083776, Press = 0.540812690735887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16031.806 -16031.806 -16107.667 -16107.667 293.59078 293.59078 36208.192 36208.192 -1216.915 -1216.915 116000 -16028.226 -16028.226 -16105.704 -16105.704 299.84581 299.84581 36264.234 36264.234 -3926.9743 -3926.9743 Loop time of 71.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.726 hours/ns, 14.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.92 | 70.92 | 70.92 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067661 | 0.067661 | 0.067661 | 0.0 | 0.10 Other | | 0.007384 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128476.0 ave 128476 max 128476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128476 Ave neighs/atom = 64.238000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824490438212, Press = 0.677568259606185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16028.226 -16028.226 -16105.704 -16105.704 299.84581 299.84581 36264.234 36264.234 -3926.9743 -3926.9743 117000 -16033.606 -16033.606 -16105.837 -16105.837 279.54366 279.54366 36228.444 36228.444 -2201.352 -2201.352 Loop time of 71.054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.737 hours/ns, 14.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.96 | 70.96 | 70.96 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.067546 | 0.067546 | 0.067546 | 0.0 | 0.10 Other | | 0.007361 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128484.0 ave 128484 max 128484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128484 Ave neighs/atom = 64.242000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805717470577, Press = 0.612117927739963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16033.606 -16033.606 -16105.837 -16105.837 279.54366 279.54366 36228.444 36228.444 -2201.352 -2201.352 118000 -16029.623 -16029.623 -16106.052 -16106.052 295.78831 295.78831 36223.398 36223.398 -1886.7004 -1886.7004 Loop time of 71.1731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.770 hours/ns, 14.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.078 | 71.078 | 71.078 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.067776 | 0.067776 | 0.067776 | 0.0 | 0.10 Other | | 0.007405 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128508.0 ave 128508 max 128508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128508 Ave neighs/atom = 64.254000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.799022548719, Press = 0.431194770020531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16029.623 -16029.623 -16106.052 -16106.052 295.78831 295.78831 36223.398 36223.398 -1886.7004 -1886.7004 119000 -16033.017 -16033.017 -16106.953 -16106.953 286.13976 286.13976 36198.537 36198.537 -625.90746 -625.90746 Loop time of 71.0381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.944 | 70.944 | 70.944 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.067504 | 0.067504 | 0.067504 | 0.0 | 0.10 Other | | 0.007353 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128542.0 ave 128542 max 128542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128542 Ave neighs/atom = 64.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78196067834, Press = 0.454693462981863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16033.017 -16033.017 -16106.953 -16106.953 286.13976 286.13976 36198.537 36198.537 -625.90746 -625.90746 120000 -16030.624 -16030.624 -16104.386 -16104.386 285.46996 285.46996 36194.414 36194.414 -189.49651 -189.49651 Loop time of 71.0867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.746 hours/ns, 14.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.992 | 70.992 | 70.992 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.06759 | 0.06759 | 0.06759 | 0.0 | 0.10 Other | | 0.007377 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128448.0 ave 128448 max 128448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128448 Ave neighs/atom = 64.224000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.786586723605, Press = 0.534887200129396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16030.624 -16030.624 -16104.386 -16104.386 285.46996 285.46996 36194.414 36194.414 -189.49651 -189.49651 121000 -16030.007 -16030.007 -16106.335 -16106.335 295.39647 295.39647 36236.318 36236.318 -2532.4662 -2532.4662 Loop time of 71.0449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.95 | 70.95 | 70.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 0.03 Output | 0.0002539 | 0.0002539 | 0.0002539 | 0.0 | 0.00 Modify | 0.067598 | 0.067598 | 0.067598 | 0.0 | 0.10 Other | | 0.007352 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806668954967, Press = 0.578626494837942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16030.007 -16030.007 -16106.335 -16106.335 295.39647 295.39647 36236.318 36236.318 -2532.4662 -2532.4662 122000 -16027.977 -16027.977 -16105.725 -16105.725 300.89019 300.89019 36241.647 36241.647 -2617.6505 -2617.6505 Loop time of 71.0056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.724 hours/ns, 14.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.911 | 70.911 | 70.911 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.03 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.067637 | 0.067637 | 0.067637 | 0.0 | 0.10 Other | | 0.00737 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128472.0 ave 128472 max 128472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128472 Ave neighs/atom = 64.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814095907472, Press = 0.537285083816048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16027.977 -16027.977 -16105.725 -16105.725 300.89019 300.89019 36241.647 36241.647 -2617.6505 -2617.6505 123000 -16029.363 -16029.363 -16102.399 -16102.399 282.65612 282.65612 36244.004 36244.004 -2577.9491 -2577.9491 Loop time of 70.9106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.697 hours/ns, 14.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.816 | 70.816 | 70.816 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067638 | 0.067638 | 0.067638 | 0.0 | 0.10 Other | | 0.0074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.840058554768, Press = 0.396000434263061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16029.363 -16029.363 -16102.399 -16102.399 282.65612 282.65612 36244.004 36244.004 -2577.9491 -2577.9491 124000 -16030.532 -16030.532 -16105.28 -16105.28 289.28538 289.28538 36217.811 36217.811 -1472.9876 -1472.9876 Loop time of 70.9805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.886 | 70.886 | 70.886 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.067571 | 0.067571 | 0.067571 | 0.0 | 0.10 Other | | 0.00743 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128512.0 ave 128512 max 128512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128512 Ave neighs/atom = 64.256000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836883709496, Press = 0.57144264188674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16030.532 -16030.532 -16105.28 -16105.28 289.28538 289.28538 36217.811 36217.811 -1472.9876 -1472.9876 125000 -16031.546 -16031.546 -16108.916 -16108.916 299.42837 299.42837 36204.878 36204.878 -1055.5908 -1055.5908 Loop time of 71.0242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.729 hours/ns, 14.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.93 | 70.93 | 70.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.06755 | 0.06755 | 0.06755 | 0.0 | 0.10 Other | | 0.007381 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128476.0 ave 128476 max 128476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128476 Ave neighs/atom = 64.238000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838104623861, Press = 0.508445649118897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16031.546 -16031.546 -16108.916 -16108.916 299.42837 299.42837 36204.878 36204.878 -1055.5908 -1055.5908 126000 -16029.954 -16029.954 -16105.441 -16105.441 292.14445 292.14445 36215.612 36215.612 -1372.5809 -1372.5809 Loop time of 71.0899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.996 | 70.996 | 70.996 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067613 | 0.067613 | 0.067613 | 0.0 | 0.10 Other | | 0.007354 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128440.0 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.220000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.840852996028, Press = 0.384038511486897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16029.954 -16029.954 -16105.441 -16105.441 292.14445 292.14445 36215.612 36215.612 -1372.5809 -1372.5809 127000 -16034.238 -16034.238 -16107.076 -16107.076 281.89014 281.89014 36187.516 36187.516 -162.46941 -162.46941 Loop time of 70.9901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 0.03 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.067762 | 0.067762 | 0.067762 | 0.0 | 0.10 Other | | 0.007365 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128534.0 ave 128534 max 128534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128534 Ave neighs/atom = 64.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.839526240034, Press = 0.215406188440119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16034.238 -16034.238 -16107.076 -16107.076 281.89014 281.89014 36187.516 36187.516 -162.46941 -162.46941 128000 -16030.653 -16030.653 -16105.644 -16105.644 290.22379 290.22379 36201.281 36201.281 -626.53785 -626.53785 Loop time of 71.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.774 hours/ns, 14.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.093 | 71.093 | 71.093 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067803 | 0.067803 | 0.067803 | 0.0 | 0.10 Other | | 0.007405 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128520.0 ave 128520 max 128520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128520 Ave neighs/atom = 64.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820192299697, Press = 0.283482263247844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16030.653 -16030.653 -16105.644 -16105.644 290.22379 290.22379 36201.281 36201.281 -626.53785 -626.53785 129000 -16030.587 -16030.587 -16105.361 -16105.361 289.38367 289.38367 36202.808 36202.808 -682.88033 -682.88033 Loop time of 70.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.714 hours/ns, 14.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.876 | 70.876 | 70.876 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.03 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.067735 | 0.067735 | 0.067735 | 0.0 | 0.10 Other | | 0.007417 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128480.0 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.240000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816509608045, Press = 0.0961218088280353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -16030.587 -16030.587 -16105.361 -16105.361 289.38367 289.38367 36202.808 36202.808 -682.88033 -682.88033 130000 -16030.622 -16030.622 -16106.499 -16106.499 293.65208 293.65208 36220.646 36220.646 -1683.5898 -1683.5898 Loop time of 71.0739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.98 | 70.98 | 70.98 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067488 | 0.067488 | 0.067488 | 0.0 | 0.09 Other | | 0.007446 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128526.0 ave 128526 max 128526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128526 Ave neighs/atom = 64.263000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795741703947, Press = 0.385195070667343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -16030.622 -16030.622 -16106.499 -16106.499 293.65208 293.65208 36220.646 36220.646 -1683.5898 -1683.5898 131000 -16030.998 -16030.998 -16105.889 -16105.889 289.83401 289.83401 36218.401 36218.401 -1509.7164 -1509.7164 Loop time of 70.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.711 hours/ns, 14.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.865 | 70.865 | 70.865 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01942 | 0.01942 | 0.01942 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.06746 | 0.06746 | 0.06746 | 0.0 | 0.10 Other | | 0.007342 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128466.0 ave 128466 max 128466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128466 Ave neighs/atom = 64.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785415531254, Press = 0.184535298243637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -16030.998 -16030.998 -16105.889 -16105.889 289.83401 289.83401 36218.401 36218.401 -1509.7164 -1509.7164 132000 -16027.985 -16027.985 -16105.13 -16105.13 298.55643 298.55643 36207.601 36207.601 -759.93129 -759.93129 Loop time of 70.8906 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.796 | 70.796 | 70.796 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019393 | 0.019393 | 0.019393 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067539 | 0.067539 | 0.067539 | 0.0 | 0.10 Other | | 0.007358 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128490.0 ave 128490 max 128490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128490 Ave neighs/atom = 64.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79306201018, Press = 0.150384350220348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -16027.985 -16027.985 -16105.13 -16105.13 298.55643 298.55643 36207.601 36207.601 -759.93129 -759.93129 133000 -16030.316 -16030.316 -16105.212 -16105.212 289.85263 289.85263 36217.319 36217.319 -1475.7992 -1475.7992 Loop time of 70.9897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.895 | 70.895 | 70.895 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067701 | 0.067701 | 0.067701 | 0.0 | 0.10 Other | | 0.007384 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128474.0 ave 128474 max 128474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128474 Ave neighs/atom = 64.237000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795012578483, Press = 0.0436769923524351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -16030.316 -16030.316 -16105.212 -16105.212 289.85263 289.85263 36217.319 36217.319 -1475.7992 -1475.7992 134000 -16029.255 -16029.255 -16106.005 -16106.005 297.02861 297.02861 36214.735 36214.735 -1354.483 -1354.483 Loop time of 71.0411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.734 hours/ns, 14.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.947 | 70.947 | 70.947 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.0675 | 0.0675 | 0.0675 | 0.0 | 0.10 Other | | 0.007389 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128498.0 ave 128498 max 128498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128498 Ave neighs/atom = 64.249000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78046899701, Press = -0.0789396113343637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -16029.255 -16029.255 -16106.005 -16106.005 297.02861 297.02861 36214.735 36214.735 -1354.483 -1354.483 135000 -16031.703 -16031.703 -16106.946 -16106.946 291.19676 291.19676 36217.337 36217.337 -1591.2156 -1591.2156 Loop time of 71.0322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.731 hours/ns, 14.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.938 | 70.938 | 70.938 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067479 | 0.067479 | 0.067479 | 0.0 | 0.09 Other | | 0.007348 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128436.0 ave 128436 max 128436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128436 Ave neighs/atom = 64.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785569779075, Press = -0.0262110046455168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -16031.703 -16031.703 -16106.946 -16106.946 291.19676 291.19676 36217.337 36217.337 -1591.2156 -1591.2156 136000 -16025.183 -16025.183 -16103.614 -16103.614 303.53935 303.53935 36197.162 36197.162 -227.24111 -227.24111 Loop time of 70.9908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.896 | 70.896 | 70.896 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01933 | 0.01933 | 0.01933 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.06764 | 0.06764 | 0.06764 | 0.0 | 0.10 Other | | 0.007426 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128498.0 ave 128498 max 128498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128498 Ave neighs/atom = 64.249000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795874677615, Press = 0.134821115627412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -16025.183 -16025.183 -16103.614 -16103.614 303.53935 303.53935 36197.162 36197.162 -227.24111 -227.24111 137000 -16031.231 -16031.231 -16105.324 -16105.324 286.74525 286.74525 36166.69 36166.69 1197.5973 1197.5973 Loop time of 71.1252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.031 | 71.031 | 71.031 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 0.03 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.067527 | 0.067527 | 0.067527 | 0.0 | 0.09 Other | | 0.007422 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128630.0 ave 128630 max 128630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128630 Ave neighs/atom = 64.315000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803135593482, Press = 0.34623301272298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -16031.231 -16031.231 -16105.324 -16105.324 286.74525 286.74525 36166.69 36166.69 1197.5973 1197.5973 138000 -16029.21 -16029.21 -16106.371 -16106.371 298.61901 298.61901 36201.149 36201.149 -679.88896 -679.88896 Loop time of 71.047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.953 | 70.953 | 70.953 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.03 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.067575 | 0.067575 | 0.067575 | 0.0 | 0.10 Other | | 0.007349 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128550.0 ave 128550 max 128550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128550 Ave neighs/atom = 64.275000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814210017277, Press = 0.446257115976068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -16029.21 -16029.21 -16106.371 -16106.371 298.61901 298.61901 36201.149 36201.149 -679.88896 -679.88896 139000 -16030.042 -16030.042 -16105.924 -16105.924 293.6699 293.6699 36161.159 36161.159 1463.884 1463.884 Loop time of 71.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.759 hours/ns, 14.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.038 | 71.038 | 71.038 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067646 | 0.067646 | 0.067646 | 0.0 | 0.10 Other | | 0.007387 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128538.0 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 64.269000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820127433562, Press = 0.405108729721088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -16030.042 -16030.042 -16105.924 -16105.924 293.6699 293.6699 36161.159 36161.159 1463.884 1463.884 140000 -16030.162 -16030.162 -16106.942 -16106.942 297.14474 297.14474 36155.997 36155.997 1660.9398 1660.9398 Loop time of 71.1115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.753 hours/ns, 14.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.017 | 71.017 | 71.017 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.10 Other | | 0.007341 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128578.0 ave 128578 max 128578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128578 Ave neighs/atom = 64.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82572653776, Press = 0.417430041599895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -16030.162 -16030.162 -16106.942 -16106.942 297.14474 297.14474 36155.997 36155.997 1660.9398 1660.9398 141000 -16025.888 -16025.888 -16102.716 -16102.716 297.33134 297.33134 36158.085 36158.085 1925.8741 1925.8741 Loop time of 71.1259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.032 | 71.032 | 71.032 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.067572 | 0.067572 | 0.067572 | 0.0 | 0.10 Other | | 0.007323 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128552.0 ave 128552 max 128552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128552 Ave neighs/atom = 64.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837328019917, Press = 0.327031984824981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -16025.888 -16025.888 -16102.716 -16102.716 297.33134 297.33134 36158.085 36158.085 1925.8741 1925.8741 142000 -16030.858 -16030.858 -16106.492 -16106.492 292.71126 292.71126 36121.971 36121.971 3532.6834 3532.6834 Loop time of 71.1316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.759 hours/ns, 14.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.037 | 71.037 | 71.037 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01937 | 0.01937 | 0.01937 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067637 | 0.067637 | 0.067637 | 0.0 | 0.10 Other | | 0.00735 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128606.0 ave 128606 max 128606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128606 Ave neighs/atom = 64.303000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851123771286, Press = 0.271069369045633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -16030.858 -16030.858 -16106.492 -16106.492 292.71126 292.71126 36121.971 36121.971 3532.6834 3532.6834 143000 -16027.034 -16027.034 -16104.253 -16104.253 298.84532 298.84532 36164.524 36164.524 1481.0574 1481.0574 Loop time of 71.0257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.729 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.931 | 70.931 | 70.931 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067494 | 0.067494 | 0.067494 | 0.0 | 0.10 Other | | 0.007382 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128592.0 ave 128592 max 128592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128592 Ave neighs/atom = 64.296000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.860980479468, Press = 0.458292494512472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -16027.034 -16027.034 -16104.253 -16104.253 298.84532 298.84532 36164.524 36164.524 1481.0574 1481.0574 144000 -16029.737 -16029.737 -16104.957 -16104.957 291.10554 291.10554 36147.86 36147.86 2298.0653 2298.0653 Loop time of 71.157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.766 hours/ns, 14.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.062 | 71.062 | 71.062 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067813 | 0.067813 | 0.067813 | 0.0 | 0.10 Other | | 0.007459 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128636.0 ave 128636 max 128636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128636 Ave neighs/atom = 64.318000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864954905235, Press = 0.403085045466585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -16029.737 -16029.737 -16104.957 -16104.957 291.10554 291.10554 36147.86 36147.86 2298.0653 2298.0653 145000 -16029.941 -16029.941 -16106.75 -16106.75 297.25844 297.25844 36162.995 36162.995 1413.8229 1413.8229 Loop time of 71.0468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.952 | 70.952 | 70.952 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019404 | 0.019404 | 0.019404 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.067903 | 0.067903 | 0.067903 | 0.0 | 0.10 Other | | 0.007394 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128596.0 ave 128596 max 128596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128596 Ave neighs/atom = 64.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88073436093, Press = 0.424468363302633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -16029.941 -16029.941 -16106.75 -16106.75 297.25844 297.25844 36162.995 36162.995 1413.8229 1413.8229 146000 -16029.647 -16029.647 -16104.533 -16104.533 289.81391 289.81391 36169.262 36169.262 1134.9531 1134.9531 Loop time of 71.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.977 | 70.977 | 70.977 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.067491 | 0.067491 | 0.067491 | 0.0 | 0.09 Other | | 0.007385 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128558.0 ave 128558 max 128558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128558 Ave neighs/atom = 64.279000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873459004914, Press = 0.324642584578151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -16029.647 -16029.647 -16104.533 -16104.533 289.81391 289.81391 36169.262 36169.262 1134.9531 1134.9531 147000 -16027.291 -16027.291 -16102.148 -16102.148 289.70241 289.70241 36159.747 36159.747 1943.7572 1943.7572 Loop time of 71.07 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.975 | 70.975 | 70.975 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067749 | 0.067749 | 0.067749 | 0.0 | 0.10 Other | | 0.00736 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128564.0 ave 128564 max 128564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128564 Ave neighs/atom = 64.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867836357749, Press = 0.546532374158576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -16027.291 -16027.291 -16102.148 -16102.148 289.70241 289.70241 36159.747 36159.747 1943.7572 1943.7572 148000 -16031.387 -16031.387 -16108.758 -16108.758 299.43191 299.43191 36174.631 36174.631 486.65298 486.65298 Loop time of 71.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.033 | 71.033 | 71.033 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 0.03 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.067676 | 0.067676 | 0.067676 | 0.0 | 0.10 Other | | 0.00737 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128580.0 ave 128580 max 128580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128580 Ave neighs/atom = 64.290000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894167331564, Press = 0.657286695613368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -16031.387 -16031.387 -16108.758 -16108.758 299.43191 299.43191 36174.631 36174.631 486.65298 486.65298 149000 -16027.719 -16027.719 -16103.814 -16103.814 294.49519 294.49519 36163.681 36163.681 1576.4991 1576.4991 Loop time of 71.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.748 hours/ns, 14.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.997 | 70.997 | 70.997 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.067564 | 0.067564 | 0.067564 | 0.0 | 0.10 Other | | 0.007406 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128540.0 ave 128540 max 128540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128540 Ave neighs/atom = 64.270000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894691484279, Press = 0.790825849621916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -16027.719 -16027.719 -16103.814 -16103.814 294.49519 294.49519 36163.681 36163.681 1576.4991 1576.4991 150000 -16033.209 -16033.209 -16106.567 -16106.567 283.90268 283.90268 36178.209 36178.209 393.97887 393.97887 Loop time of 71.2152 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.782 hours/ns, 14.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.121 | 71.121 | 71.121 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067673 | 0.067673 | 0.067673 | 0.0 | 0.10 Other | | 0.007377 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128604.0 ave 128604 max 128604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128604 Ave neighs/atom = 64.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894440995577, Press = 0.717200598606589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -16033.209 -16033.209 -16106.567 -16106.567 283.90268 283.90268 36178.209 36178.209 393.97887 393.97887 151000 -16028.71 -16028.71 -16103.975 -16103.975 291.28322 291.28322 36170.875 36170.875 1151.584 1151.584 Loop time of 70.9913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.897 | 70.897 | 70.897 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067557 | 0.067557 | 0.067557 | 0.0 | 0.10 Other | | 0.007355 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128464.0 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878657772187, Press = 0.444669676862162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -16028.71 -16028.71 -16103.975 -16103.975 291.28322 291.28322 36170.875 36170.875 1151.584 1151.584 152000 -16031.393 -16031.393 -16108.785 -16108.785 299.51749 299.51749 36190.337 36190.337 -333.99915 -333.99915 Loop time of 71.0303 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.731 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.936 | 70.936 | 70.936 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067546 | 0.067546 | 0.067546 | 0.0 | 0.10 Other | | 0.007345 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128616.0 ave 128616 max 128616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128616 Ave neighs/atom = 64.308000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873255258727, Press = 0.512934766810094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -16031.393 -16031.393 -16108.785 -16108.785 299.51749 299.51749 36190.337 36190.337 -333.99915 -333.99915 153000 -16026.398 -16026.398 -16104.749 -16104.749 303.22476 303.22476 36179.332 36179.332 749.71207 749.71207 Loop time of 70.9733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.715 hours/ns, 14.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.879 | 70.879 | 70.879 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067682 | 0.067682 | 0.067682 | 0.0 | 0.10 Other | | 0.007373 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128468.0 ave 128468 max 128468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128468 Ave neighs/atom = 64.234000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883417372642, Press = 0.528210182084875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -16026.398 -16026.398 -16104.749 -16104.749 303.22476 303.22476 36179.332 36179.332 749.71207 749.71207 154000 -16031.235 -16031.235 -16107.544 -16107.544 295.32207 295.32207 36204.374 36204.374 -946.55144 -946.55144 Loop time of 71.1557 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.765 hours/ns, 14.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.061 | 71.061 | 71.061 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.0677 | 0.0677 | 0.0677 | 0.0 | 0.10 Other | | 0.00743 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128554.0 ave 128554 max 128554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128554 Ave neighs/atom = 64.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890453956409, Press = 0.509335986376308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -16031.235 -16031.235 -16107.544 -16107.544 295.32207 295.32207 36204.374 36204.374 -946.55144 -946.55144 155000 -16028.559 -16028.559 -16104.713 -16104.713 294.72332 294.72332 36195.342 36195.342 -114.25946 -114.25946 Loop time of 71.0262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.932 | 70.932 | 70.932 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067564 | 0.067564 | 0.067564 | 0.0 | 0.10 Other | | 0.007386 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128438.0 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901818559454, Press = 0.704116047207721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -16028.559 -16028.559 -16104.713 -16104.713 294.72332 294.72332 36195.342 36195.342 -114.25946 -114.25946 156000 -16033.46 -16033.46 -16110.057 -16110.057 296.43986 296.43986 36215.072 36215.072 -1726.5655 -1726.5655 Loop time of 71.1146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.02 | 71.02 | 71.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067642 | 0.067642 | 0.067642 | 0.0 | 0.10 Other | | 0.007357 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128532.0 ave 128532 max 128532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128532 Ave neighs/atom = 64.266000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900236948681, Press = 0.295487903186317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -16033.46 -16033.46 -16110.057 -16110.057 296.43986 296.43986 36215.072 36215.072 -1726.5655 -1726.5655 157000 -16029.046 -16029.046 -16105.354 -16105.354 295.32034 295.32034 36204.222 36204.222 -690.46954 -690.46954 Loop time of 70.939 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.705 hours/ns, 14.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.844 | 70.844 | 70.844 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067499 | 0.067499 | 0.067499 | 0.0 | 0.10 Other | | 0.007352 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128412.0 ave 128412 max 128412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128412 Ave neighs/atom = 64.206000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891809026991, Press = 0.460746207882599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -16029.046 -16029.046 -16105.354 -16105.354 295.32034 295.32034 36204.222 36204.222 -690.46954 -690.46954 158000 -16032.615 -16032.615 -16107.003 -16107.003 287.889 287.889 36217.844 36217.844 -1669.5713 -1669.5713 Loop time of 71.0756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.981 | 70.981 | 70.981 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 0.03 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.067672 | 0.067672 | 0.067672 | 0.0 | 0.10 Other | | 0.007359 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128514.0 ave 128514 max 128514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128514 Ave neighs/atom = 64.257000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883309868733, Press = 0.229789972179827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -16032.615 -16032.615 -16107.003 -16107.003 287.889 287.889 36217.844 36217.844 -1669.5713 -1669.5713 159000 -16031.35 -16031.35 -16104.882 -16104.882 284.57641 284.57641 36194.879 36194.879 -279.42016 -279.42016 Loop time of 71.105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.011 | 71.011 | 71.011 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.067498 | 0.067498 | 0.067498 | 0.0 | 0.09 Other | | 0.007401 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128508.0 ave 128508 max 128508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128508 Ave neighs/atom = 64.254000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885730306179, Press = 0.242198045657798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -16031.35 -16031.35 -16104.882 -16104.882 284.57641 284.57641 36194.879 36194.879 -279.42016 -279.42016 160000 -16032.28 -16032.28 -16106.236 -16106.236 286.21607 286.21607 36199.354 36199.354 -615.6937 -615.6937 Loop time of 70.8915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.797 | 70.797 | 70.797 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067593 | 0.067593 | 0.067593 | 0.0 | 0.10 Other | | 0.007311 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128506.0 ave 128506 max 128506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128506 Ave neighs/atom = 64.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877283692671, Press = 0.356250169485402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -16032.28 -16032.28 -16106.236 -16106.236 286.21607 286.21607 36199.354 36199.354 -615.6937 -615.6937 161000 -16029.013 -16029.013 -16106.258 -16106.258 298.94665 298.94665 36258.75 36258.75 -3676.1516 -3676.1516 Loop time of 71.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.737 hours/ns, 14.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.959 | 70.959 | 70.959 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 0.03 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.067682 | 0.067682 | 0.067682 | 0.0 | 0.10 Other | | 0.007345 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128506.0 ave 128506 max 128506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128506 Ave neighs/atom = 64.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889853441934, Press = 0.233979387289436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -16029.013 -16029.013 -16106.258 -16106.258 298.94665 298.94665 36258.75 36258.75 -3676.1516 -3676.1516 162000 -16029.342 -16029.342 -16104.263 -16104.263 289.95155 289.95155 36210.527 36210.527 -921.15361 -921.15361 Loop time of 71.067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.741 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.973 | 70.973 | 70.973 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067601 | 0.067601 | 0.067601 | 0.0 | 0.10 Other | | 0.007342 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128472.0 ave 128472 max 128472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128472 Ave neighs/atom = 64.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884995037854, Press = 0.288462967246641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -16029.342 -16029.342 -16104.263 -16104.263 289.95155 289.95155 36210.527 36210.527 -921.15361 -921.15361 163000 -16032.115 -16032.115 -16107.633 -16107.633 292.26117 292.26117 36223.906 36223.906 -1988.9562 -1988.9562 Loop time of 71.046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.952 | 70.952 | 70.952 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.06766 | 0.06766 | 0.06766 | 0.0 | 0.10 Other | | 0.00737 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128474.0 ave 128474 max 128474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128474 Ave neighs/atom = 64.237000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887566485051, Press = 0.194514647297294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -16032.115 -16032.115 -16107.633 -16107.633 292.26117 292.26117 36223.906 36223.906 -1988.9562 -1988.9562 164000 -16030.258 -16030.258 -16105.292 -16105.292 290.38787 290.38787 36182.869 36182.869 453.84818 453.84818 Loop time of 71.0756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.981 | 70.981 | 70.981 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.067679 | 0.067679 | 0.067679 | 0.0 | 0.10 Other | | 0.007362 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128436.0 ave 128436 max 128436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128436 Ave neighs/atom = 64.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883915358519, Press = 0.372365901048715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -16030.258 -16030.258 -16105.292 -16105.292 290.38787 290.38787 36182.869 36182.869 453.84818 453.84818 165000 -16029.606 -16029.606 -16105.939 -16105.939 295.41897 295.41897 36193.241 36193.241 -147.52448 -147.52448 Loop time of 70.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.691 hours/ns, 14.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.795 | 70.795 | 70.795 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067686 | 0.067686 | 0.067686 | 0.0 | 0.10 Other | | 0.007364 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128558.0 ave 128558 max 128558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128558 Ave neighs/atom = 64.279000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.882412475447, Press = 0.545084566779533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -16029.606 -16029.606 -16105.939 -16105.939 295.41897 295.41897 36193.241 36193.241 -147.52448 -147.52448 166000 -16034.003 -16034.003 -16108.942 -16108.942 290.02438 290.02438 36209.204 36209.204 -1366.9373 -1366.9373 Loop time of 70.9756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.715 hours/ns, 14.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.881 | 70.881 | 70.881 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067694 | 0.067694 | 0.067694 | 0.0 | 0.10 Other | | 0.007394 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868715653595, Press = 0.630172548622199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -16034.003 -16034.003 -16108.942 -16108.942 290.02438 290.02438 36209.204 36209.204 -1366.9373 -1366.9373 167000 -16029.103 -16029.103 -16105.268 -16105.268 294.76749 294.76749 36190.767 36190.767 24.125005 24.125005 Loop time of 71.0036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.909 | 70.909 | 70.909 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.10 Other | | 0.007404 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128454.0 ave 128454 max 128454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128454 Ave neighs/atom = 64.227000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87061690366, Press = 0.759188351102079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -16029.103 -16029.103 -16105.268 -16105.268 294.76749 294.76749 36190.767 36190.767 24.125005 24.125005 168000 -16033.393 -16033.393 -16108.717 -16108.717 291.51173 291.51173 36193.385 36193.385 -458.39014 -458.39014 Loop time of 71.046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.952 | 70.952 | 70.952 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067558 | 0.067558 | 0.067558 | 0.0 | 0.10 Other | | 0.007346 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128530.0 ave 128530 max 128530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128530 Ave neighs/atom = 64.265000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861798979522, Press = 0.488973796327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -16033.393 -16033.393 -16108.717 -16108.717 291.51173 291.51173 36193.385 36193.385 -458.39014 -458.39014 169000 -16031.021 -16031.021 -16106.508 -16106.508 292.14267 292.14267 36197.199 36197.199 -492.31876 -492.31876 Loop time of 71.0715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.977 | 70.977 | 70.977 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067627 | 0.067627 | 0.067627 | 0.0 | 0.10 Other | | 0.007382 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128458.0 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 64.229000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868536811766, Press = 0.439031142174338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -16031.021 -16031.021 -16106.508 -16106.508 292.14267 292.14267 36197.199 36197.199 -492.31876 -492.31876 170000 -16028.239 -16028.239 -16105.27 -16105.27 298.12075 298.12075 36221.583 36221.583 -1572.9514 -1572.9514 Loop time of 71.0742 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.98 | 70.98 | 70.98 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067758 | 0.067758 | 0.067758 | 0.0 | 0.10 Other | | 0.007445 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128474.0 ave 128474 max 128474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128474 Ave neighs/atom = 64.237000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878315798446, Press = 0.450134145118177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -16028.239 -16028.239 -16105.27 -16105.27 298.12075 298.12075 36221.583 36221.583 -1572.9514 -1572.9514 171000 -16032.761 -16032.761 -16106.965 -16106.965 287.18025 287.18025 36210.112 36210.112 -1272.9317 -1272.9317 Loop time of 71.0409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.734 hours/ns, 14.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.946 | 70.946 | 70.946 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.067699 | 0.067699 | 0.067699 | 0.0 | 0.10 Other | | 0.007349 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128502.0 ave 128502 max 128502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128502 Ave neighs/atom = 64.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887524085432, Press = 0.382921470858038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -16032.761 -16032.761 -16106.965 -16106.965 287.18025 287.18025 36210.112 36210.112 -1272.9317 -1272.9317 172000 -16027.374 -16027.374 -16104.226 -16104.226 297.42542 297.42542 36180.888 36180.888 582.81867 582.81867 Loop time of 71.0173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.727 hours/ns, 14.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.923 | 70.923 | 70.923 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.06765 | 0.06765 | 0.06765 | 0.0 | 0.10 Other | | 0.00732 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128558.0 ave 128558 max 128558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128558 Ave neighs/atom = 64.279000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895695349332, Press = 0.326324023093816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -16027.374 -16027.374 -16104.226 -16104.226 297.42542 297.42542 36180.888 36180.888 582.81867 582.81867 173000 -16029.47 -16029.47 -16106.609 -16106.609 298.53313 298.53313 36168.024 36168.024 1107.2934 1107.2934 Loop time of 71.0784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.744 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.984 | 70.984 | 70.984 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.067729 | 0.067729 | 0.067729 | 0.0 | 0.10 Other | | 0.007368 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903134501199, Press = 0.380610783969863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -16029.47 -16029.47 -16106.609 -16106.609 298.53313 298.53313 36168.024 36168.024 1107.2934 1107.2934 174000 -16027.246 -16027.246 -16104.182 -16104.182 297.75004 297.75004 36164.012 36164.012 1385.7021 1385.7021 Loop time of 71.0707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.976 | 70.976 | 70.976 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.03 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.067709 | 0.067709 | 0.067709 | 0.0 | 0.10 Other | | 0.007347 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128542.0 ave 128542 max 128542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128542 Ave neighs/atom = 64.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905106044697, Press = 0.366439556464562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -16027.246 -16027.246 -16104.182 -16104.182 297.75004 297.75004 36164.012 36164.012 1385.7021 1385.7021 175000 -16034.567 -16034.567 -16107.741 -16107.741 283.19149 283.19149 36144.982 36144.982 2026.5731 2026.5731 Loop time of 70.9292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.703 hours/ns, 14.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.835 | 70.835 | 70.835 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067709 | 0.067709 | 0.067709 | 0.0 | 0.10 Other | | 0.007383 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128602.0 ave 128602 max 128602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128602 Ave neighs/atom = 64.301000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899673914107, Press = 0.334132781040557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -16034.567 -16034.567 -16107.741 -16107.741 283.19149 283.19149 36144.982 36144.982 2026.5731 2026.5731 176000 -16030.782 -16030.782 -16106.908 -16106.908 294.61538 294.61538 36162.259 36162.259 1182.2681 1182.2681 Loop time of 71.0983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.750 hours/ns, 14.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.004 | 71.004 | 71.004 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.06775 | 0.06775 | 0.06775 | 0.0 | 0.10 Other | | 0.007405 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128504.0 ave 128504 max 128504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128504 Ave neighs/atom = 64.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889805267125, Press = 0.447239347575319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -16030.782 -16030.782 -16106.908 -16106.908 294.61538 294.61538 36162.259 36162.259 1182.2681 1182.2681 177000 -16031.739 -16031.739 -16105.564 -16105.564 285.71019 285.71019 36158.034 36158.034 1559.2616 1559.2616 Loop time of 71.1376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.760 hours/ns, 14.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.043 | 71.043 | 71.043 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.03 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.067597 | 0.067597 | 0.067597 | 0.0 | 0.10 Other | | 0.007411 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128554.0 ave 128554 max 128554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128554 Ave neighs/atom = 64.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884559590367, Press = 0.390439561285875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -16031.739 -16031.739 -16105.564 -16105.564 285.71019 285.71019 36158.034 36158.034 1559.2616 1559.2616 178000 -16029.811 -16029.811 -16105.337 -16105.337 292.2942 292.2942 36162.321 36162.321 1464.4672 1464.4672 Loop time of 70.9807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.886 | 70.886 | 70.886 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067659 | 0.067659 | 0.067659 | 0.0 | 0.10 Other | | 0.00741 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128598.0 ave 128598 max 128598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128598 Ave neighs/atom = 64.299000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868347633016, Press = 0.606234744768225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -16029.811 -16029.811 -16105.337 -16105.337 292.2942 292.2942 36162.321 36162.321 1464.4672 1464.4672 179000 -16032.516 -16032.516 -16106.856 -16106.856 287.70148 287.70148 36187.798 36187.798 -129.03864 -129.03864 Loop time of 71.1204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.756 hours/ns, 14.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.026 | 71.026 | 71.026 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.067625 | 0.067625 | 0.067625 | 0.0 | 0.10 Other | | 0.00739 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128498.0 ave 128498 max 128498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128498 Ave neighs/atom = 64.249000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.874849156043, Press = 0.365255646438765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -16032.516 -16032.516 -16106.856 -16106.856 287.70148 287.70148 36187.798 36187.798 -129.03864 -129.03864 180000 -16028.705 -16028.705 -16105.785 -16105.785 298.30939 298.30939 36190.237 36190.237 10.816084 10.816084 Loop time of 71.0699 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.975 | 70.975 | 70.975 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067714 | 0.067714 | 0.067714 | 0.0 | 0.10 Other | | 0.007432 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128442.0 ave 128442 max 128442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128442 Ave neighs/atom = 64.221000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8746560096, Press = 0.421558763931498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -16028.705 -16028.705 -16105.785 -16105.785 298.30939 298.30939 36190.237 36190.237 10.816084 10.816084 181000 -16030.235 -16030.235 -16106.645 -16106.645 295.71672 295.71672 36219.375 36219.375 -1725.014 -1725.014 Loop time of 71.0768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.744 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.983 | 70.983 | 70.983 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067544 | 0.067544 | 0.067544 | 0.0 | 0.10 Other | | 0.007347 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128502.0 ave 128502 max 128502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128502 Ave neighs/atom = 64.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878548415505, Press = 0.144382836689365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -16030.235 -16030.235 -16106.645 -16106.645 295.71672 295.71672 36219.375 36219.375 -1725.014 -1725.014 182000 -16027.442 -16027.442 -16102.66 -16102.66 291.10002 291.10002 36178.279 36178.279 930.57702 930.57702 Loop time of 71.0015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.907 | 70.907 | 70.907 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 0.03 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.067485 | 0.067485 | 0.067485 | 0.0 | 0.10 Other | | 0.00732 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128484.0 ave 128484 max 128484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128484 Ave neighs/atom = 64.242000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892973047252, Press = 0.270294163621809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -16027.442 -16027.442 -16102.66 -16102.66 291.10002 291.10002 36178.279 36178.279 930.57702 930.57702 183000 -16029.801 -16029.801 -16106.506 -16106.506 296.85501 296.85501 36207.516 36207.516 -1008.2194 -1008.2194 Loop time of 71.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.773 hours/ns, 14.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.09 | 71.09 | 71.09 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019353 | 0.019353 | 0.019353 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067474 | 0.067474 | 0.067474 | 0.0 | 0.09 Other | | 0.007356 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128600.0 ave 128600 max 128600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128600 Ave neighs/atom = 64.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894366109553, Press = 0.253506375755473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -16029.801 -16029.801 -16106.506 -16106.506 296.85501 296.85501 36207.516 36207.516 -1008.2194 -1008.2194 184000 -16031.261 -16031.261 -16104.772 -16104.772 284.49522 284.49522 36208.588 36208.588 -935.24187 -935.24187 Loop time of 71.0472 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.735 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.953 | 70.953 | 70.953 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067585 | 0.067585 | 0.067585 | 0.0 | 0.10 Other | | 0.007384 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128490.0 ave 128490 max 128490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128490 Ave neighs/atom = 64.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90848519978, Press = 0.405081833639544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -16031.261 -16031.261 -16104.772 -16104.772 284.49522 284.49522 36208.588 36208.588 -935.24187 -935.24187 185000 -16028.157 -16028.157 -16106.023 -16106.023 301.34885 301.34885 36223.915 36223.915 -1759.8599 -1759.8599 Loop time of 70.9934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.899 | 70.899 | 70.899 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019391 | 0.019391 | 0.019391 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.067575 | 0.067575 | 0.067575 | 0.0 | 0.10 Other | | 0.007361 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128536.0 ave 128536 max 128536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128536 Ave neighs/atom = 64.268000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914834153699, Press = 0.413633170226963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -16028.157 -16028.157 -16106.023 -16106.023 301.34885 301.34885 36223.915 36223.915 -1759.8599 -1759.8599 186000 -16029.276 -16029.276 -16105.99 -16105.99 296.88984 296.88984 36201.252 36201.252 -616.35979 -616.35979 Loop time of 71.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.909 | 70.909 | 70.909 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 0.03 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.067543 | 0.067543 | 0.067543 | 0.0 | 0.10 Other | | 0.007331 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128458.0 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 64.229000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936908721427, Press = 0.426875432051653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -16029.276 -16029.276 -16105.99 -16105.99 296.88984 296.88984 36201.252 36201.252 -616.35979 -616.35979 187000 -16031.793 -16031.793 -16106.538 -16106.538 289.27201 289.27201 36173.924 36173.924 853.20057 853.20057 Loop time of 71.0146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.726 hours/ns, 14.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.92 | 70.92 | 70.92 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019499 | 0.019499 | 0.019499 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.0678 | 0.0678 | 0.0678 | 0.0 | 0.10 Other | | 0.007388 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128546.0 ave 128546 max 128546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128546 Ave neighs/atom = 64.273000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94434830079, Press = 0.732049185343129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -16031.793 -16031.793 -16106.538 -16106.538 289.27201 289.27201 36173.924 36173.924 853.20057 853.20057 188000 -16026.465 -16026.465 -16104.887 -16104.887 303.50215 303.50215 36176.596 36176.596 846.62839 846.62839 Loop time of 71.0777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.744 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.983 | 70.983 | 70.983 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067737 | 0.067737 | 0.067737 | 0.0 | 0.10 Other | | 0.007458 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128482.0 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 64.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.954945691917, Press = 0.300068152777058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -16026.465 -16026.465 -16104.887 -16104.887 303.50215 303.50215 36176.596 36176.596 846.62839 846.62839 189000 -16028.809 -16028.809 -16105.247 -16105.247 295.82356 295.82356 36206.847 36206.847 -846.69511 -846.69511 Loop time of 71.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.755 hours/ns, 14.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.025 | 71.025 | 71.025 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067724 | 0.067724 | 0.067724 | 0.0 | 0.10 Other | | 0.007363 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128598.0 ave 128598 max 128598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128598 Ave neighs/atom = 64.299000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96180229337, Press = 0.383144691390055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -16028.809 -16028.809 -16105.247 -16105.247 295.82356 295.82356 36206.847 36206.847 -846.69511 -846.69511 190000 -16028.69 -16028.69 -16105.647 -16105.647 297.82838 297.82838 36186.33 36186.33 227.14041 227.14041 Loop time of 70.9961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.721 hours/ns, 14.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.902 | 70.902 | 70.902 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019409 | 0.019409 | 0.019409 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.067734 | 0.067734 | 0.067734 | 0.0 | 0.10 Other | | 0.007335 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128552.0 ave 128552 max 128552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128552 Ave neighs/atom = 64.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957672381167, Press = 0.280179231163293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -16028.69 -16028.69 -16105.647 -16105.647 297.82838 297.82838 36186.33 36186.33 227.14041 227.14041 191000 -16031.613 -16031.613 -16105.825 -16105.825 287.20742 287.20742 36161.068 36161.068 1486.8434 1486.8434 Loop time of 71.1767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.771 hours/ns, 14.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.082 | 71.082 | 71.082 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.03 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.067624 | 0.067624 | 0.067624 | 0.0 | 0.10 Other | | 0.007381 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128544.0 ave 128544 max 128544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128544 Ave neighs/atom = 64.272000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974117874857, Press = 0.640774638655545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -16031.613 -16031.613 -16105.825 -16105.825 287.20742 287.20742 36161.068 36161.068 1486.8434 1486.8434 192000 -16029.403 -16029.403 -16104.821 -16104.821 291.87509 291.87509 36175.697 36175.697 687.43823 687.43823 Loop time of 71.0106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.725 hours/ns, 14.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.916 | 70.916 | 70.916 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067583 | 0.067583 | 0.067583 | 0.0 | 0.10 Other | | 0.007354 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128522.0 ave 128522 max 128522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128522 Ave neighs/atom = 64.261000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974720490999, Press = 0.600822513198944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -16029.403 -16029.403 -16104.821 -16104.821 291.87509 291.87509 36175.697 36175.697 687.43823 687.43823 193000 -16029.296 -16029.296 -16106.212 -16106.212 297.67386 297.67386 36137.359 36137.359 2708.9024 2708.9024 Loop time of 70.9846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.718 hours/ns, 14.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.89 | 70.89 | 70.89 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067605 | 0.067605 | 0.067605 | 0.0 | 0.10 Other | | 0.007355 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128576.0 ave 128576 max 128576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128576 Ave neighs/atom = 64.288000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.975860959356, Press = 0.409125253664112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -16029.296 -16029.296 -16106.212 -16106.212 297.67386 297.67386 36137.359 36137.359 2708.9024 2708.9024 194000 -16027.371 -16027.371 -16105.674 -16105.674 303.04364 303.04364 36170.558 36170.558 985.77324 985.77324 Loop time of 71.1283 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.034 | 71.034 | 71.034 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.067339 | 0.067339 | 0.067339 | 0.0 | 0.09 Other | | 0.007372 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128574.0 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.985576086303, Press = 0.354155969077369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -16027.371 -16027.371 -16105.674 -16105.674 303.04364 303.04364 36170.558 36170.558 985.77324 985.77324 195000 -16032.956 -16032.956 -16105.923 -16105.923 282.39063 282.39063 36138.027 36138.027 2635.0972 2635.0972 Loop time of 71.0494 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.736 hours/ns, 14.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.955 | 70.955 | 70.955 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067669 | 0.067669 | 0.067669 | 0.0 | 0.10 Other | | 0.007364 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128574.0 ave 128574 max 128574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128574 Ave neighs/atom = 64.287000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981104136061, Press = 0.269755882965385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -16032.956 -16032.956 -16105.923 -16105.923 282.39063 282.39063 36138.027 36138.027 2635.0972 2635.0972 196000 -16029.923 -16029.923 -16107.258 -16107.258 299.29378 299.29378 36193.378 36193.378 -380.14937 -380.14937 Loop time of 71.1271 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.033 | 71.033 | 71.033 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.067608 | 0.067608 | 0.067608 | 0.0 | 0.10 Other | | 0.007412 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128544.0 ave 128544 max 128544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128544 Ave neighs/atom = 64.272000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981935090612, Press = 0.355381584615001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -16029.923 -16029.923 -16107.258 -16107.258 299.29378 299.29378 36193.378 36193.378 -380.14937 -380.14937 197000 -16032.881 -16032.881 -16106.665 -16106.665 285.54905 285.54905 36186.952 36186.952 -55.761248 -55.761248 Loop time of 71.0369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.732 hours/ns, 14.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.942 | 70.942 | 70.942 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019479 | 0.019479 | 0.019479 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067658 | 0.067658 | 0.067658 | 0.0 | 0.10 Other | | 0.00741 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128458.0 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 64.229000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.963081892126, Press = 0.321427717696274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -16032.881 -16032.881 -16106.665 -16106.665 285.54905 285.54905 36186.952 36186.952 -55.761248 -55.761248 198000 -16029.19 -16029.19 -16105.799 -16105.799 296.48548 296.48548 36191.104 36191.104 58.546395 58.546395 Loop time of 70.9447 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.707 hours/ns, 14.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.85 | 70.85 | 70.85 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067718 | 0.067718 | 0.067718 | 0.0 | 0.10 Other | | 0.007357 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128520.0 ave 128520 max 128520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128520 Ave neighs/atom = 64.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9623735399, Press = 0.265287682477638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -16029.19 -16029.19 -16105.799 -16105.799 296.48548 296.48548 36191.104 36191.104 58.546395 58.546395 199000 -16030.915 -16030.915 -16107.885 -16107.885 297.88285 297.88285 36203.162 36203.162 -882.51885 -882.51885 Loop time of 71.0023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.723 hours/ns, 14.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.908 | 70.908 | 70.908 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.067585 | 0.067585 | 0.067585 | 0.0 | 0.10 Other | | 0.007364 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128456.0 ave 128456 max 128456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128456 Ave neighs/atom = 64.228000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952400352824, Press = 0.308949714756627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -16030.915 -16030.915 -16107.885 -16107.885 297.88285 297.88285 36203.162 36203.162 -882.51885 -882.51885 200000 -16029.455 -16029.455 -16105.244 -16105.244 293.31143 293.31143 36219.6 36219.6 -1560.1755 -1560.1755 Loop time of 71.073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.742 hours/ns, 14.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.978 | 70.978 | 70.978 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019384 | 0.019384 | 0.019384 | 0.0 | 0.03 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.067946 | 0.067946 | 0.067946 | 0.0 | 0.10 Other | | 0.007378 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128490.0 ave 128490 max 128490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128490 Ave neighs/atom = 64.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947919478259, Press = 0.294488973401514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -16029.455 -16029.455 -16105.244 -16105.244 293.31143 293.31143 36219.6 36219.6 -1560.1755 -1560.1755 201000 -16032.548 -16032.548 -16107.907 -16107.907 291.64754 291.64754 36243.234 36243.234 -3051.4832 -3051.4832 Loop time of 71.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.729 hours/ns, 14.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.928 | 70.928 | 70.928 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067693 | 0.067693 | 0.067693 | 0.0 | 0.10 Other | | 0.007357 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128516.0 ave 128516 max 128516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128516 Ave neighs/atom = 64.258000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947586232994, Press = 0.19851377789049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -16032.548 -16032.548 -16107.907 -16107.907 291.64754 291.64754 36243.234 36243.234 -3051.4832 -3051.4832 202000 -16029.337 -16029.337 -16106.133 -16106.133 297.20591 297.20591 36232.537 36232.537 -2311.7455 -2311.7455 Loop time of 71.0763 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.982 | 70.982 | 70.982 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019406 | 0.019406 | 0.019406 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.06747 | 0.06747 | 0.06747 | 0.0 | 0.09 Other | | 0.007347 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128452.0 ave 128452 max 128452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128452 Ave neighs/atom = 64.226000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941717389385, Press = 0.27118202730312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -16029.337 -16029.337 -16106.133 -16106.133 297.20591 297.20591 36232.537 36232.537 -2311.7455 -2311.7455 203000 -16033.152 -16033.152 -16107.661 -16107.661 288.36095 288.36095 36192.648 36192.648 -376.61449 -376.61449 Loop time of 71.0053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.724 hours/ns, 14.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.911 | 70.911 | 70.911 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067462 | 0.067462 | 0.067462 | 0.0 | 0.10 Other | | 0.007416 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128438.0 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.930746543958, Press = 0.159473516973008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -16033.152 -16033.152 -16107.661 -16107.661 288.36095 288.36095 36192.648 36192.648 -376.61449 -376.61449 204000 -16031.287 -16031.287 -16106.326 -16106.326 290.40649 290.40649 36198.187 36198.187 -575.05809 -575.05809 Loop time of 71.1031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.008 | 71.008 | 71.008 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 0.03 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.067776 | 0.067776 | 0.067776 | 0.0 | 0.10 Other | | 0.007429 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128460.0 ave 128460 max 128460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128460 Ave neighs/atom = 64.230000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931624159208, Press = 0.216971687278502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -16031.287 -16031.287 -16106.326 -16106.326 290.40649 290.40649 36198.187 36198.187 -575.05809 -575.05809 205000 -16030.212 -16030.212 -16106.8 -16106.8 296.40436 296.40436 36224.67 36224.67 -1875.6719 -1875.6719 Loop time of 71.0272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.933 | 70.933 | 70.933 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.067664 | 0.067664 | 0.067664 | 0.0 | 0.10 Other | | 0.007441 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128464.0 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940069853546, Press = 0.374043921359358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -16030.212 -16030.212 -16106.8 -16106.8 296.40436 296.40436 36224.67 36224.67 -1875.6719 -1875.6719 206000 -16028.302 -16028.302 -16103.566 -16103.566 291.27687 291.27687 36269.32 36269.32 -3998.4888 -3998.4888 Loop time of 70.9715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.714 hours/ns, 14.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.877 | 70.877 | 70.877 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.06762 | 0.06762 | 0.06762 | 0.0 | 0.10 Other | | 0.007393 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128486.0 ave 128486 max 128486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128486 Ave neighs/atom = 64.243000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956115829134, Press = 0.431482057275504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -16028.302 -16028.302 -16103.566 -16103.566 291.27687 291.27687 36269.32 36269.32 -3998.4888 -3998.4888 207000 -16028.861 -16028.861 -16104.659 -16104.659 293.3469 293.3469 36221.919 36221.919 -1636.8635 -1636.8635 Loop time of 70.922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.701 hours/ns, 14.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.828 | 70.828 | 70.828 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.067621 | 0.067621 | 0.067621 | 0.0 | 0.10 Other | | 0.007305 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128496.0 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946754789836, Press = 0.271213330829248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -16028.861 -16028.861 -16104.659 -16104.659 293.3469 293.3469 36221.919 36221.919 -1636.8635 -1636.8635 208000 -16030.383 -16030.383 -16107.027 -16107.027 296.61704 296.61704 36185.324 36185.324 68.86564 68.86564 Loop time of 70.9887 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.894 | 70.894 | 70.894 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.067684 | 0.067684 | 0.067684 | 0.0 | 0.10 Other | | 0.007365 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128498.0 ave 128498 max 128498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128498 Ave neighs/atom = 64.249000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945550091494, Press = 0.312542836121748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -16030.383 -16030.383 -16107.027 -16107.027 296.61704 296.61704 36185.324 36185.324 68.86564 68.86564 209000 -16027.476 -16027.476 -16103.139 -16103.139 292.82397 292.82397 36163.157 36163.157 1558.3317 1558.3317 Loop time of 71.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.730 hours/ns, 14.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.932 | 70.932 | 70.932 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.067826 | 0.067826 | 0.067826 | 0.0 | 0.10 Other | | 0.007399 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128506.0 ave 128506 max 128506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128506 Ave neighs/atom = 64.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956103323741, Press = 0.296579240009985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -16027.476 -16027.476 -16103.139 -16103.139 292.82397 292.82397 36163.157 36163.157 1558.3317 1558.3317 210000 -16030.049 -16030.049 -16106.437 -16106.437 295.63217 295.63217 36144.933 36144.933 2252.1923 2252.1923 Loop time of 71.1076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.752 hours/ns, 14.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.013 | 71.013 | 71.013 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067812 | 0.067812 | 0.067812 | 0.0 | 0.10 Other | | 0.007369 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128672.0 ave 128672 max 128672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128672 Ave neighs/atom = 64.336000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.955394436042, Press = 0.389676982262919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -16030.049 -16030.049 -16106.437 -16106.437 295.63217 295.63217 36144.933 36144.933 2252.1923 2252.1923 211000 -16030.451 -16030.451 -16105.388 -16105.388 290.0153 290.0153 36136.234 36136.234 2761.7165 2761.7165 Loop time of 71.1396 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.761 hours/ns, 14.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.045 | 71.045 | 71.045 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067689 | 0.067689 | 0.067689 | 0.0 | 0.10 Other | | 0.00735 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128560.0 ave 128560 max 128560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128560 Ave neighs/atom = 64.280000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957968450486, Press = 0.251131522405586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -16030.451 -16030.451 -16105.388 -16105.388 290.0153 290.0153 36136.234 36136.234 2761.7165 2761.7165 212000 -16029.276 -16029.276 -16106.576 -16106.576 299.16161 299.16161 36114.198 36114.198 3906.4609 3906.4609 Loop time of 71.115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.021 | 71.021 | 71.021 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.067489 | 0.067489 | 0.067489 | 0.0 | 0.09 Other | | 0.007335 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128618.0 ave 128618 max 128618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128618 Ave neighs/atom = 64.309000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957459791831, Press = 0.330809356264908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -16029.276 -16029.276 -16106.576 -16106.576 299.16161 299.16161 36114.198 36114.198 3906.4609 3906.4609 213000 -16029.914 -16029.914 -16105.316 -16105.316 291.81176 291.81176 36165.868 36165.868 1262.4601 1262.4601 Loop time of 71.259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.212 ns/day, 19.794 hours/ns, 14.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.164 | 71.164 | 71.164 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.067745 | 0.067745 | 0.067745 | 0.0 | 0.10 Other | | 0.007765 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128674.0 ave 128674 max 128674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128674 Ave neighs/atom = 64.337000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953268315045, Press = 0.265452790119199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -16029.914 -16029.914 -16105.316 -16105.316 291.81176 291.81176 36165.868 36165.868 1262.4601 1262.4601 214000 -16030.51 -16030.51 -16108.079 -16108.079 300.20009 300.20009 36162.74 36162.74 1231.7965 1231.7965 Loop time of 72.1394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.198 ns/day, 20.039 hours/ns, 13.862 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.042 | 72.042 | 72.042 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.06963 | 0.06963 | 0.06963 | 0.0 | 0.10 Other | | 0.007675 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128564.0 ave 128564 max 128564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128564 Ave neighs/atom = 64.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.95361652187, Press = 0.234299524841893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -16030.51 -16030.51 -16108.079 -16108.079 300.20009 300.20009 36162.74 36162.74 1231.7965 1231.7965 215000 -16029.556 -16029.556 -16104.011 -16104.011 288.14717 288.14717 36153.265 36153.265 2003.3946 2003.3946 Loop time of 71.1995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.105 | 71.105 | 71.105 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.068025 | 0.068025 | 0.068025 | 0.0 | 0.10 Other | | 0.007411 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128528.0 ave 128528 max 128528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128528 Ave neighs/atom = 64.264000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 36188.6690859807 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0