# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8169555217027673*${_u_distance} variable latticeconst_converted equal 2.8169555217027673*1 lattice bcc ${latticeconst_converted} lattice bcc 2.81695552170277 Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.1696 28.1696 28.1696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000415802 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 22353.2136586035 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*1*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 22353.2136586035*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 22353.2136586035 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7877.5631 -7877.5631 -7953.3104 -7953.3104 293.15 293.15 22353.214 22353.214 3619.4614 3619.4614 1000 -7850.3312 -7850.3312 -7924.9876 -7924.9876 288.92795 288.92795 23218.193 23218.193 262.32481 262.32481 Loop time of 9.2957 on 1 procs for 1000 steps with 2000 atoms Performance: 9.295 ns/day, 2.582 hours/ns, 107.577 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1322 | 9.1322 | 9.1322 | 0.0 | 98.24 Neigh | 0.0080731 | 0.0080731 | 0.0080731 | 0.0 | 0.09 Comm | 0.034708 | 0.034708 | 0.034708 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10946 | 0.10946 | 0.10946 | 0.0 | 1.18 Other | | 0.01121 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342058 ave 342058 max 342058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342058 Ave neighs/atom = 171.029 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7850.3312 -7850.3312 -7924.9876 -7924.9876 288.92795 288.92795 23218.193 23218.193 262.32481 262.32481 2000 -7848.5832 -7848.5832 -7923.9772 -7923.9772 291.78238 291.78238 23207.411 23207.411 1362.7138 1362.7138 Loop time of 9.44357 on 1 procs for 1000 steps with 2000 atoms Performance: 9.149 ns/day, 2.623 hours/ns, 105.892 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2809 | 9.2809 | 9.2809 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047165 | 0.047165 | 0.047165 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10246 | 0.10246 | 0.10246 | 0.0 | 1.08 Other | | 0.01297 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344098 ave 344098 max 344098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344098 Ave neighs/atom = 172.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7848.5832 -7848.5832 -7923.9772 -7923.9772 291.78238 291.78238 23207.411 23207.411 1362.7138 1362.7138 3000 -7849.4598 -7849.4598 -7923.9573 -7923.9573 288.31309 288.31309 23241.081 23241.081 -726.75634 -726.75634 Loop time of 9.02865 on 1 procs for 1000 steps with 2000 atoms Performance: 9.570 ns/day, 2.508 hours/ns, 110.759 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8738 | 8.8738 | 8.8738 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049472 | 0.049472 | 0.049472 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.094453 | 0.094453 | 0.094453 | 0.0 | 1.05 Other | | 0.01086 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344168 ave 344168 max 344168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344168 Ave neighs/atom = 172.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7849.4598 -7849.4598 -7923.9573 -7923.9573 288.31309 288.31309 23241.081 23241.081 -726.75634 -726.75634 4000 -7851.824 -7851.824 -7924.3394 -7924.3394 280.64197 280.64197 23279.35 23279.35 -3204.6894 -3204.6894 Loop time of 9.30077 on 1 procs for 1000 steps with 2000 atoms Performance: 9.290 ns/day, 2.584 hours/ns, 107.518 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1497 | 9.1497 | 9.1497 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034008 | 0.034008 | 0.034008 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 1.14 Other | | 0.01094 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344008 ave 344008 max 344008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344008 Ave neighs/atom = 172.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7851.824 -7851.824 -7924.3394 -7924.3394 280.64197 280.64197 23279.35 23279.35 -3204.6894 -3204.6894 5000 -7848.874 -7848.874 -7924.007 -7924.007 290.77274 290.77274 23211.324 23211.324 938.7799 938.7799 Loop time of 9.22369 on 1 procs for 1000 steps with 2000 atoms Performance: 9.367 ns/day, 2.562 hours/ns, 108.416 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0527 | 9.0527 | 9.0527 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05084 | 0.05084 | 0.05084 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.095728 | 0.095728 | 0.095728 | 0.0 | 1.04 Other | | 0.02438 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343478 ave 343478 max 343478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343478 Ave neighs/atom = 171.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.365067158815, Press = -113.577842373386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7848.874 -7848.874 -7924.007 -7924.007 290.77274 290.77274 23211.324 23211.324 938.7799 938.7799 6000 -7849.6261 -7849.6261 -7924.1114 -7924.1114 288.26597 288.26597 23238.22 23238.22 -1154.4077 -1154.4077 Loop time of 8.58946 on 1 procs for 1000 steps with 2000 atoms Performance: 10.059 ns/day, 2.386 hours/ns, 116.422 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4273 | 8.4273 | 8.4273 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05107 | 0.05107 | 0.05107 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.099856 | 0.099856 | 0.099856 | 0.0 | 1.16 Other | | 0.0112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344218 ave 344218 max 344218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344218 Ave neighs/atom = 172.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.203983798303, Press = 46.4252258878128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7849.6261 -7849.6261 -7924.1114 -7924.1114 288.26597 288.26597 23238.22 23238.22 -1154.4077 -1154.4077 7000 -7848.9931 -7848.9931 -7924.5596 -7924.5596 292.44995 292.44995 23246.005 23246.005 -863.38831 -863.38831 Loop time of 9.91957 on 1 procs for 1000 steps with 2000 atoms Performance: 8.710 ns/day, 2.755 hours/ns, 100.811 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7515 | 9.7515 | 9.7515 | 0.0 | 98.31 Neigh | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.24 Comm | 0.046865 | 0.046865 | 0.046865 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086481 | 0.086481 | 0.086481 | 0.0 | 0.87 Other | | 0.0111 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343840 ave 343840 max 343840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343840 Ave neighs/atom = 171.92 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.048823153644, Press = 20.9023791018489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7848.9931 -7848.9931 -7924.5596 -7924.5596 292.44995 292.44995 23246.005 23246.005 -863.38831 -863.38831 8000 -7845.8111 -7845.8111 -7921.3146 -7921.3146 292.20643 292.20643 23222.804 23222.804 1645.7784 1645.7784 Loop time of 10.1745 on 1 procs for 1000 steps with 2000 atoms Performance: 8.492 ns/day, 2.826 hours/ns, 98.285 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9685 | 9.9685 | 9.9685 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060825 | 0.060825 | 0.060825 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11225 | 0.11225 | 0.11225 | 0.0 | 1.10 Other | | 0.03283 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343664 ave 343664 max 343664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343664 Ave neighs/atom = 171.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926577901569, Press = 11.4842921827891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7845.8111 -7845.8111 -7921.3146 -7921.3146 292.20643 292.20643 23222.804 23222.804 1645.7784 1645.7784 9000 -7847.2471 -7847.2471 -7922.4486 -7922.4486 291.03741 291.03741 23249.53 23249.53 153.20196 153.20196 Loop time of 10.5249 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.013 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.314 | 10.314 | 10.314 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15735 | 0.15735 | 0.15735 | 0.0 | 1.50 Other | | 0.01213 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344028 ave 344028 max 344028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344028 Ave neighs/atom = 172.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04162408372, Press = -11.9803759076941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7847.2471 -7847.2471 -7922.4486 -7922.4486 291.03741 291.03741 23249.53 23249.53 153.20196 153.20196 10000 -7847.722 -7847.722 -7923.6289 -7923.6289 293.76779 293.76779 23240.744 23240.744 297.45363 297.45363 Loop time of 9.85015 on 1 procs for 1000 steps with 2000 atoms Performance: 8.771 ns/day, 2.736 hours/ns, 101.521 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.666 | 9.666 | 9.666 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033912 | 0.033912 | 0.033912 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 1.41 Other | | 0.01112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343616 ave 343616 max 343616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343616 Ave neighs/atom = 171.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820717748492, Press = -4.22655721503166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7847.722 -7847.722 -7923.6289 -7923.6289 293.76779 293.76779 23240.744 23240.744 297.45363 297.45363 11000 -7849.2608 -7849.2608 -7923.6086 -7923.6086 287.7336 287.7336 23240.592 23240.592 -696.3192 -696.3192 Loop time of 9.94367 on 1 procs for 1000 steps with 2000 atoms Performance: 8.689 ns/day, 2.762 hours/ns, 100.566 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7867 | 9.7867 | 9.7867 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046558 | 0.046558 | 0.046558 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099262 | 0.099262 | 0.099262 | 0.0 | 1.00 Other | | 0.01114 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343704 ave 343704 max 343704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343704 Ave neighs/atom = 171.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842875616597, Press = -0.786785621265819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7849.2608 -7849.2608 -7923.6086 -7923.6086 287.7336 287.7336 23240.592 23240.592 -696.3192 -696.3192 12000 -7849.1154 -7849.1154 -7923.9612 -7923.9612 289.661 289.661 23218.068 23218.068 1927.21 1927.21 Loop time of 9.92364 on 1 procs for 1000 steps with 2000 atoms Performance: 8.706 ns/day, 2.757 hours/ns, 100.769 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7138 | 9.7138 | 9.7138 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084764 | 0.084764 | 0.084764 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10091 | 0.10091 | 0.10091 | 0.0 | 1.02 Other | | 0.02419 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344040 ave 344040 max 344040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344040 Ave neighs/atom = 172.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.896207879237, Press = 0.621247814408935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7849.1154 -7849.1154 -7923.9612 -7923.9612 289.661 289.661 23218.068 23218.068 1927.21 1927.21 13000 -7846.9539 -7846.9539 -7923.9288 -7923.9288 297.90104 297.90104 23216.02 23216.02 1431.046 1431.046 Loop time of 9.81576 on 1 procs for 1000 steps with 2000 atoms Performance: 8.802 ns/day, 2.727 hours/ns, 101.877 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6482 | 9.6482 | 9.6482 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057708 | 0.057708 | 0.057708 | 0.0 | 0.59 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.09886 | 0.09886 | 0.09886 | 0.0 | 1.01 Other | | 0.01094 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343860 ave 343860 max 343860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343860 Ave neighs/atom = 171.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.796137037919, Press = 1.90040311137933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7846.9539 -7846.9539 -7923.9288 -7923.9288 297.90104 297.90104 23216.02 23216.02 1431.046 1431.046 14000 -7847.8237 -7847.8237 -7922.9688 -7922.9688 290.81964 290.81964 23218.234 23218.234 1618.7626 1618.7626 Loop time of 10.2555 on 1 procs for 1000 steps with 2000 atoms Performance: 8.425 ns/day, 2.849 hours/ns, 97.509 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.062 | 10.062 | 10.062 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13522 | 0.13522 | 0.13522 | 0.0 | 1.32 Other | | 0.02484 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344028 ave 344028 max 344028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344028 Ave neighs/atom = 172.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.638328423049, Press = 1.05555896685984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7847.8237 -7847.8237 -7922.9688 -7922.9688 290.81964 290.81964 23218.234 23218.234 1618.7626 1618.7626 15000 -7845.8606 -7845.8606 -7924.2983 -7924.2983 303.56179 303.56179 23173.85 23173.85 3422.6906 3422.6906 Loop time of 9.09557 on 1 procs for 1000 steps with 2000 atoms Performance: 9.499 ns/day, 2.527 hours/ns, 109.944 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9402 | 8.9402 | 8.9402 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048358 | 0.048358 | 0.048358 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.095972 | 0.095972 | 0.095972 | 0.0 | 1.06 Other | | 0.011 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.742707666564, Press = 8.72083715315753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7845.8606 -7845.8606 -7924.2983 -7924.2983 303.56179 303.56179 23173.85 23173.85 3422.6906 3422.6906 16000 -7848.5345 -7848.5345 -7923.1628 -7923.1628 288.81931 288.81931 23215.227 23215.227 2128.5314 2128.5314 Loop time of 9.48927 on 1 procs for 1000 steps with 2000 atoms Performance: 9.105 ns/day, 2.636 hours/ns, 105.382 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.351 | 9.351 | 9.351 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033823 | 0.033823 | 0.033823 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.093326 | 0.093326 | 0.093326 | 0.0 | 0.98 Other | | 0.01109 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344426 ave 344426 max 344426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344426 Ave neighs/atom = 172.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934342322087, Press = -4.36639968337577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7848.5345 -7848.5345 -7923.1628 -7923.1628 288.81931 288.81931 23215.227 23215.227 2128.5314 2128.5314 17000 -7850.2611 -7850.2611 -7924.5448 -7924.5448 287.48534 287.48534 23234.421 23234.421 -412.33612 -412.33612 Loop time of 9.14302 on 1 procs for 1000 steps with 2000 atoms Performance: 9.450 ns/day, 2.540 hours/ns, 109.373 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9595 | 8.9595 | 8.9595 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034226 | 0.034226 | 0.034226 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13812 | 0.13812 | 0.13812 | 0.0 | 1.51 Other | | 0.01112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344052 ave 344052 max 344052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344052 Ave neighs/atom = 172.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864187168576, Press = -5.79530235927367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7850.2611 -7850.2611 -7924.5448 -7924.5448 287.48534 287.48534 23234.421 23234.421 -412.33612 -412.33612 18000 -7846.4524 -7846.4524 -7922.5838 -7922.5838 294.63658 294.63658 23250.702 23250.702 -1307.8089 -1307.8089 Loop time of 9.02891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.569 ns/day, 2.508 hours/ns, 110.755 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8698 | 8.8698 | 8.8698 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033894 | 0.033894 | 0.033894 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.09913 | 0.09913 | 0.09913 | 0.0 | 1.10 Other | | 0.02604 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343850 ave 343850 max 343850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343850 Ave neighs/atom = 171.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744818572008, Press = 4.89484160362299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7846.4524 -7846.4524 -7922.5838 -7922.5838 294.63658 294.63658 23250.702 23250.702 -1307.8089 -1307.8089 19000 -7845.1068 -7845.1068 -7923.0911 -7923.0911 301.8072 301.8072 23241.714 23241.714 -427.93145 -427.93145 Loop time of 8.25212 on 1 procs for 1000 steps with 2000 atoms Performance: 10.470 ns/day, 2.292 hours/ns, 121.181 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1073 | 8.1073 | 8.1073 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033965 | 0.033965 | 0.033965 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099674 | 0.099674 | 0.099674 | 0.0 | 1.21 Other | | 0.01113 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344006 ave 344006 max 344006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344006 Ave neighs/atom = 172.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800827812692, Press = 5.68905177723693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7845.1068 -7845.1068 -7923.0911 -7923.0911 301.8072 301.8072 23241.714 23241.714 -427.93145 -427.93145 20000 -7848.5346 -7848.5346 -7921.8148 -7921.8148 283.6019 283.6019 23222.331 23222.331 619.60624 619.60624 Loop time of 8.14312 on 1 procs for 1000 steps with 2000 atoms Performance: 10.610 ns/day, 2.262 hours/ns, 122.803 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9892 | 7.9892 | 7.9892 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046117 | 0.046117 | 0.046117 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.096728 | 0.096728 | 0.096728 | 0.0 | 1.19 Other | | 0.01108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343940 ave 343940 max 343940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343940 Ave neighs/atom = 171.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.955305987386, Press = 2.70540291355165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7848.5346 -7848.5346 -7921.8148 -7921.8148 283.6019 283.6019 23222.331 23222.331 619.60624 619.60624 21000 -7846.9412 -7846.9412 -7922.6716 -7922.6716 293.08439 293.08439 23210.655 23210.655 2510.5699 2510.5699 Loop time of 8.27142 on 1 procs for 1000 steps with 2000 atoms Performance: 10.446 ns/day, 2.298 hours/ns, 120.898 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.139 | 8.139 | 8.139 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087362 | 0.087362 | 0.087362 | 0.0 | 1.06 Other | | 0.01112 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344236 ave 344236 max 344236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344236 Ave neighs/atom = 172.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973512803688, Press = -1.9877716231739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7846.9412 -7846.9412 -7922.6716 -7922.6716 293.08439 293.08439 23210.655 23210.655 2510.5699 2510.5699 22000 -7847.5355 -7847.5355 -7923.1854 -7923.1854 292.77306 292.77306 23193.423 23193.423 3445.6872 3445.6872 Loop time of 8.15326 on 1 procs for 1000 steps with 2000 atoms Performance: 10.597 ns/day, 2.265 hours/ns, 122.650 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0126 | 8.0126 | 8.0126 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.094667 | 0.094667 | 0.094667 | 0.0 | 1.16 Other | | 0.01108 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344152 ave 344152 max 344152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344152 Ave neighs/atom = 172.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894111175502, Press = -4.02328308563199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7847.5355 -7847.5355 -7923.1854 -7923.1854 292.77306 292.77306 23193.423 23193.423 3445.6872 3445.6872 23000 -7848.9322 -7848.9322 -7925.3129 -7925.3129 295.60091 295.60091 23180.512 23180.512 3324.8991 3324.8991 Loop time of 7.91071 on 1 procs for 1000 steps with 2000 atoms Performance: 10.922 ns/day, 2.197 hours/ns, 126.411 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7674 | 7.7674 | 7.7674 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033444 | 0.033444 | 0.033444 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085816 | 0.085816 | 0.085816 | 0.0 | 1.08 Other | | 0.02404 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344382 ave 344382 max 344382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344382 Ave neighs/atom = 172.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925493244013, Press = -2.0669396219129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7848.9322 -7848.9322 -7925.3129 -7925.3129 295.60091 295.60091 23180.512 23180.512 3324.8991 3324.8991 24000 -7849.8347 -7849.8347 -7923.9763 -7923.9763 286.93551 286.93551 23242.077 23242.077 124.94469 124.94469 Loop time of 8.41896 on 1 procs for 1000 steps with 2000 atoms Performance: 10.263 ns/day, 2.339 hours/ns, 118.779 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2726 | 8.2726 | 8.2726 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036623 | 0.036623 | 0.036623 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.086592 | 0.086592 | 0.086592 | 0.0 | 1.03 Other | | 0.02309 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344088 ave 344088 max 344088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344088 Ave neighs/atom = 172.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949407579103, Press = -1.10428783785425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7849.8347 -7849.8347 -7923.9763 -7923.9763 286.93551 286.93551 23242.077 23242.077 124.94469 124.94469 25000 -7847.5973 -7847.5973 -7922.6166 -7922.6166 290.33272 290.33272 23218.682 23218.682 1205.9318 1205.9318 Loop time of 8.138 on 1 procs for 1000 steps with 2000 atoms Performance: 10.617 ns/day, 2.261 hours/ns, 122.880 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0071 | 8.0071 | 8.0071 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03354 | 0.03354 | 0.03354 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08626 | 0.08626 | 0.08626 | 0.0 | 1.06 Other | | 0.01104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343826 ave 343826 max 343826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343826 Ave neighs/atom = 171.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832733138535, Press = 0.130370230962384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7847.5973 -7847.5973 -7922.6166 -7922.6166 290.33272 290.33272 23218.682 23218.682 1205.9318 1205.9318 26000 -7846.6831 -7846.6831 -7923.8059 -7923.8059 298.47323 298.47323 23214.838 23214.838 870.51864 870.51864 Loop time of 8.00611 on 1 procs for 1000 steps with 2000 atoms Performance: 10.792 ns/day, 2.224 hours/ns, 124.905 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8762 | 7.8762 | 7.8762 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.085536 | 0.085536 | 0.085536 | 0.0 | 1.07 Other | | 0.01102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344130 ave 344130 max 344130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344130 Ave neighs/atom = 172.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77993014171, Press = -0.867380218294393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7846.6831 -7846.6831 -7923.8059 -7923.8059 298.47323 298.47323 23214.838 23214.838 870.51864 870.51864 27000 -7847.9455 -7847.9455 -7924.1292 -7924.1292 294.83874 294.83874 23224.508 23224.508 599.8764 599.8764 Loop time of 7.65582 on 1 procs for 1000 steps with 2000 atoms Performance: 11.286 ns/day, 2.127 hours/ns, 130.620 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5258 | 7.5258 | 7.5258 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033398 | 0.033398 | 0.033398 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085774 | 0.085774 | 0.085774 | 0.0 | 1.12 Other | | 0.01086 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344202 ave 344202 max 344202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344202 Ave neighs/atom = 172.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.826314108808, Press = -3.43967059189807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7847.9455 -7847.9455 -7924.1292 -7924.1292 294.83874 294.83874 23224.508 23224.508 599.8764 599.8764 28000 -7849.2809 -7849.2809 -7924.6162 -7924.6162 291.55543 291.55543 23205.131 23205.131 1848.6575 1848.6575 Loop time of 8.24136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.484 ns/day, 2.289 hours/ns, 121.339 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1097 | 8.1097 | 8.1097 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033719 | 0.033719 | 0.033719 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086807 | 0.086807 | 0.086807 | 0.0 | 1.05 Other | | 0.01111 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344012 ave 344012 max 344012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344012 Ave neighs/atom = 172.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820513287429, Press = -0.960097885900446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7849.2809 -7849.2809 -7924.6162 -7924.6162 291.55543 291.55543 23205.131 23205.131 1848.6575 1848.6575 29000 -7850.6271 -7850.6271 -7923.7198 -7923.7198 282.87607 282.87607 23211.471 23211.471 1997.2015 1997.2015 Loop time of 8.57072 on 1 procs for 1000 steps with 2000 atoms Performance: 10.081 ns/day, 2.381 hours/ns, 116.676 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4261 | 8.4261 | 8.4261 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046873 | 0.046873 | 0.046873 | 0.0 | 0.55 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.086637 | 0.086637 | 0.086637 | 0.0 | 1.01 Other | | 0.01105 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344448 ave 344448 max 344448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344448 Ave neighs/atom = 172.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.81149948752, Press = -1.06806195286028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7850.6271 -7850.6271 -7923.7198 -7923.7198 282.87607 282.87607 23211.471 23211.471 1997.2015 1997.2015 30000 -7845.5021 -7845.5021 -7922.6097 -7922.6097 298.41442 298.41442 23265.568 23265.568 -1048.1644 -1048.1644 Loop time of 8.59573 on 1 procs for 1000 steps with 2000 atoms Performance: 10.052 ns/day, 2.388 hours/ns, 116.337 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4609 | 8.4609 | 8.4609 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0343 | 0.0343 | 0.0343 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.089325 | 0.089325 | 0.089325 | 0.0 | 1.04 Other | | 0.01119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344026 ave 344026 max 344026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344026 Ave neighs/atom = 172.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739042760369, Press = 2.18463723951114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7845.5021 -7845.5021 -7922.6097 -7922.6097 298.41442 298.41442 23265.568 23265.568 -1048.1644 -1048.1644 31000 -7849.0268 -7849.0268 -7923.8302 -7923.8302 289.49695 289.49695 23225.482 23225.482 473.52849 473.52849 Loop time of 7.9275 on 1 procs for 1000 steps with 2000 atoms Performance: 10.899 ns/day, 2.202 hours/ns, 126.143 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7724 | 7.7724 | 7.7724 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046155 | 0.046155 | 0.046155 | 0.0 | 0.58 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.098006 | 0.098006 | 0.098006 | 0.0 | 1.24 Other | | 0.01094 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343880 ave 343880 max 343880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343880 Ave neighs/atom = 171.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729998843711, Press = 2.12075169796727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7849.0268 -7849.0268 -7923.8302 -7923.8302 289.49695 289.49695 23225.482 23225.482 473.52849 473.52849 32000 -7846.2337 -7846.2337 -7923.9033 -7923.9033 300.58933 300.58933 23265.099 23265.099 -2019.3014 -2019.3014 Loop time of 8.21005 on 1 procs for 1000 steps with 2000 atoms Performance: 10.524 ns/day, 2.281 hours/ns, 121.802 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0748 | 8.0748 | 8.0748 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034572 | 0.034572 | 0.034572 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08955 | 0.08955 | 0.08955 | 0.0 | 1.09 Other | | 0.01106 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343964 ave 343964 max 343964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343964 Ave neighs/atom = 171.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768574957264, Press = -0.0448990339954626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7846.2337 -7846.2337 -7923.9033 -7923.9033 300.58933 300.58933 23265.099 23265.099 -2019.3014 -2019.3014 33000 -7848.9088 -7848.9088 -7924.8756 -7924.8756 293.99949 293.99949 23216.734 23216.734 620.95344 620.95344 Loop time of 8.31986 on 1 procs for 1000 steps with 2000 atoms Performance: 10.385 ns/day, 2.311 hours/ns, 120.194 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1818 | 8.1818 | 8.1818 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033789 | 0.033789 | 0.033789 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.093275 | 0.093275 | 0.093275 | 0.0 | 1.12 Other | | 0.01095 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343654 ave 343654 max 343654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343654 Ave neighs/atom = 171.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753998806713, Press = 0.0940337476698678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7848.9088 -7848.9088 -7924.8756 -7924.8756 293.99949 293.99949 23216.734 23216.734 620.95344 620.95344 34000 -7848.706 -7848.706 -7925.3119 -7925.3119 296.47298 296.47298 23272.607 23272.607 -3649.1283 -3649.1283 Loop time of 7.83338 on 1 procs for 1000 steps with 2000 atoms Performance: 11.030 ns/day, 2.176 hours/ns, 127.659 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6881 | 7.6881 | 7.6881 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033921 | 0.033921 | 0.033921 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1001 | 0.1001 | 0.1001 | 0.0 | 1.28 Other | | 0.01128 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344204 ave 344204 max 344204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344204 Ave neighs/atom = 172.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820310180188, Press = 0.918804861820831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7848.706 -7848.706 -7925.3119 -7925.3119 296.47298 296.47298 23272.607 23272.607 -3649.1283 -3649.1283 35000 -7844.2245 -7844.2245 -7921.4144 -7921.4144 298.73266 298.73266 23252.847 23252.847 -1237.5332 -1237.5332 Loop time of 7.51853 on 1 procs for 1000 steps with 2000 atoms Performance: 11.492 ns/day, 2.088 hours/ns, 133.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3885 | 7.3885 | 7.3885 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085835 | 0.085835 | 0.085835 | 0.0 | 1.14 Other | | 0.01092 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343842 ave 343842 max 343842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343842 Ave neighs/atom = 171.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867998014723, Press = 1.53349479718048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7844.2245 -7844.2245 -7921.4144 -7921.4144 298.73266 298.73266 23252.847 23252.847 -1237.5332 -1237.5332 36000 -7849.3448 -7849.3448 -7925.6427 -7925.6427 295.28049 295.28049 23225.37 23225.37 298.09222 298.09222 Loop time of 7.48781 on 1 procs for 1000 steps with 2000 atoms Performance: 11.539 ns/day, 2.080 hours/ns, 133.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3581 | 7.3581 | 7.3581 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033154 | 0.033154 | 0.033154 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.085511 | 0.085511 | 0.085511 | 0.0 | 1.14 Other | | 0.01105 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343696 ave 343696 max 343696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343696 Ave neighs/atom = 171.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943083489952, Press = 1.35992700788849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7849.3448 -7849.3448 -7925.6427 -7925.6427 295.28049 295.28049 23225.37 23225.37 298.09222 298.09222 37000 -7851.1611 -7851.1611 -7925.4862 -7925.4862 287.64585 287.64585 23208.849 23208.849 1080.8344 1080.8344 Loop time of 7.62026 on 1 procs for 1000 steps with 2000 atoms Performance: 11.338 ns/day, 2.117 hours/ns, 131.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4889 | 7.4889 | 7.4889 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033874 | 0.033874 | 0.033874 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08639 | 0.08639 | 0.08639 | 0.0 | 1.13 Other | | 0.01111 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344060 ave 344060 max 344060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344060 Ave neighs/atom = 172.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929915728603, Press = 0.347580908584967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7851.1611 -7851.1611 -7925.4862 -7925.4862 287.64585 287.64585 23208.849 23208.849 1080.8344 1080.8344 38000 -7847.3972 -7847.3972 -7923.7227 -7923.7227 295.38749 295.38749 23216.554 23216.554 915.48824 915.48824 Loop time of 7.38169 on 1 procs for 1000 steps with 2000 atoms Performance: 11.705 ns/day, 2.050 hours/ns, 135.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2526 | 7.2526 | 7.2526 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03297 | 0.03297 | 0.03297 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085238 | 0.085238 | 0.085238 | 0.0 | 1.15 Other | | 0.01081 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344202 ave 344202 max 344202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344202 Ave neighs/atom = 172.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919362046698, Press = -1.61595364309611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7847.3972 -7847.3972 -7923.7227 -7923.7227 295.38749 295.38749 23216.554 23216.554 915.48824 915.48824 39000 -7848.1627 -7848.1627 -7923.1129 -7923.1129 290.0652 290.0652 23269.253 23269.253 -2225.6006 -2225.6006 Loop time of 7.52772 on 1 procs for 1000 steps with 2000 atoms Performance: 11.478 ns/day, 2.091 hours/ns, 132.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3978 | 7.3978 | 7.3978 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033356 | 0.033356 | 0.033356 | 0.0 | 0.44 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.08553 | 0.08553 | 0.08553 | 0.0 | 1.14 Other | | 0.01094 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344202 ave 344202 max 344202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344202 Ave neighs/atom = 172.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935673178277, Press = -3.35507479584238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7848.1627 -7848.1627 -7923.1129 -7923.1129 290.0652 290.0652 23269.253 23269.253 -2225.6006 -2225.6006 40000 -7848.9621 -7848.9621 -7922.6842 -7922.6842 285.31233 285.31233 23249.189 23249.189 -589.93715 -589.93715 Loop time of 7.62175 on 1 procs for 1000 steps with 2000 atoms Performance: 11.336 ns/day, 2.117 hours/ns, 131.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4905 | 7.4905 | 7.4905 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033803 | 0.033803 | 0.033803 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086241 | 0.086241 | 0.086241 | 0.0 | 1.13 Other | | 0.01119 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343654 ave 343654 max 343654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343654 Ave neighs/atom = 171.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943282156092, Press = -0.58293656534188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7848.9621 -7848.9621 -7922.6842 -7922.6842 285.31233 285.31233 23249.189 23249.189 -589.93715 -589.93715 41000 -7850.7752 -7850.7752 -7924.9898 -7924.9898 287.21804 287.21804 23223.549 23223.549 769.84308 769.84308 Loop time of 7.40848 on 1 procs for 1000 steps with 2000 atoms Performance: 11.662 ns/day, 2.058 hours/ns, 134.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2799 | 7.2799 | 7.2799 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033061 | 0.033061 | 0.033061 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084775 | 0.084775 | 0.084775 | 0.0 | 1.14 Other | | 0.01069 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343550 ave 343550 max 343550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343550 Ave neighs/atom = 171.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936776207281, Press = 0.879817717472102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7850.7752 -7850.7752 -7924.9898 -7924.9898 287.21804 287.21804 23223.549 23223.549 769.84308 769.84308 42000 -7847.9085 -7847.9085 -7924.3223 -7924.3223 295.72941 295.72941 23201.624 23201.624 2510.1916 2510.1916 Loop time of 7.70072 on 1 procs for 1000 steps with 2000 atoms Performance: 11.220 ns/day, 2.139 hours/ns, 129.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5677 | 7.5677 | 7.5677 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086811 | 0.086811 | 0.086811 | 0.0 | 1.13 Other | | 0.01118 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343838 ave 343838 max 343838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343838 Ave neighs/atom = 171.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929243858884, Press = 0.0393632824034098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7847.9085 -7847.9085 -7924.3223 -7924.3223 295.72941 295.72941 23201.624 23201.624 2510.1916 2510.1916 43000 -7848.727 -7848.727 -7924.2032 -7924.2032 292.10064 292.10064 23187.647 23187.647 1967.6893 1967.6893 Loop time of 7.63046 on 1 procs for 1000 steps with 2000 atoms Performance: 11.323 ns/day, 2.120 hours/ns, 131.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.499 | 7.499 | 7.499 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033697 | 0.033697 | 0.033697 | 0.0 | 0.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.086833 | 0.086833 | 0.086833 | 0.0 | 1.14 Other | | 0.01094 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344136 ave 344136 max 344136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344136 Ave neighs/atom = 172.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.001000260031, Press = 1.01284044950909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7848.727 -7848.727 -7924.2032 -7924.2032 292.10064 292.10064 23187.647 23187.647 1967.6893 1967.6893 44000 -7846.5805 -7846.5805 -7923.278 -7923.278 296.82695 296.82695 23211.327 23211.327 1290.8182 1290.8182 Loop time of 7.35494 on 1 procs for 1000 steps with 2000 atoms Performance: 11.747 ns/day, 2.043 hours/ns, 135.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2264 | 7.2264 | 7.2264 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032922 | 0.032922 | 0.032922 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084666 | 0.084666 | 0.084666 | 0.0 | 1.15 Other | | 0.0109 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344468 ave 344468 max 344468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344468 Ave neighs/atom = 172.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.022478755371, Press = -0.333880856711273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7846.5805 -7846.5805 -7923.278 -7923.278 296.82695 296.82695 23211.327 23211.327 1290.8182 1290.8182 45000 -7848.8659 -7848.8659 -7923.4659 -7923.4659 288.70968 288.70968 23217.32 23217.32 1119.0442 1119.0442 Loop time of 7.53019 on 1 procs for 1000 steps with 2000 atoms Performance: 11.474 ns/day, 2.092 hours/ns, 132.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3991 | 7.3991 | 7.3991 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034419 | 0.034419 | 0.034419 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085692 | 0.085692 | 0.085692 | 0.0 | 1.14 Other | | 0.01092 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344084 ave 344084 max 344084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344084 Ave neighs/atom = 172.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04091873598, Press = -0.894098731411574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7848.8659 -7848.8659 -7923.4659 -7923.4659 288.70968 288.70968 23217.32 23217.32 1119.0442 1119.0442 46000 -7847.5601 -7847.5601 -7922.9986 -7922.9986 291.95481 291.95481 23263.257 23263.257 -1528.2742 -1528.2742 Loop time of 7.67173 on 1 procs for 1000 steps with 2000 atoms Performance: 11.262 ns/day, 2.131 hours/ns, 130.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5395 | 7.5395 | 7.5395 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033853 | 0.033853 | 0.033853 | 0.0 | 0.44 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.08721 | 0.08721 | 0.08721 | 0.0 | 1.14 Other | | 0.01113 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344102 ave 344102 max 344102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344102 Ave neighs/atom = 172.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.10761544883, Press = -1.10094726877402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7847.5601 -7847.5601 -7922.9986 -7922.9986 291.95481 291.95481 23263.257 23263.257 -1528.2742 -1528.2742 47000 -7848.8203 -7848.8203 -7923.5008 -7923.5008 289.02092 289.02092 23229.51 23229.51 137.65297 137.65297 Loop time of 7.26661 on 1 procs for 1000 steps with 2000 atoms Performance: 11.890 ns/day, 2.019 hours/ns, 137.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1389 | 7.1389 | 7.1389 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032703 | 0.032703 | 0.032703 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084357 | 0.084357 | 0.084357 | 0.0 | 1.16 Other | | 0.01066 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343614 ave 343614 max 343614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343614 Ave neighs/atom = 171.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131129420003, Press = -0.682974789959021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7848.8203 -7848.8203 -7923.5008 -7923.5008 289.02092 289.02092 23229.51 23229.51 137.65297 137.65297 48000 -7846.3287 -7846.3287 -7922.4478 -7922.4478 294.58875 294.58875 23307.796 23307.796 -4165.0142 -4165.0142 Loop time of 7.22602 on 1 procs for 1000 steps with 2000 atoms Performance: 11.957 ns/day, 2.007 hours/ns, 138.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0992 | 7.0992 | 7.0992 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08393 | 0.08393 | 0.08393 | 0.0 | 1.16 Other | | 0.01061 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343976 ave 343976 max 343976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343976 Ave neighs/atom = 171.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177537313794, Press = -0.776442293564887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7846.3287 -7846.3287 -7922.4478 -7922.4478 294.58875 294.58875 23307.796 23307.796 -4165.0142 -4165.0142 49000 -7848.1138 -7848.1138 -7923.3013 -7923.3013 290.98342 290.98342 23223.278 23223.278 632.64022 632.64022 Loop time of 7.19199 on 1 procs for 1000 steps with 2000 atoms Performance: 12.013 ns/day, 1.998 hours/ns, 139.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.065 | 7.065 | 7.065 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.084085 | 0.084085 | 0.084085 | 0.0 | 1.17 Other | | 0.01067 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343544 ave 343544 max 343544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343544 Ave neighs/atom = 171.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23234.1284155672 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0