# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 6.140999853610993*${_u_distance}
variable latticeconst_converted equal 6.140999853610993*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  6.14099985361099
Lattice spacing in x,y,z = 6.141 6.141 6.141
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.41 61.41 61.41)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000233173 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 231588.644659186    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 231588.644659186*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 231588.644659186 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.9833
  ghost atom cutoff = 9.9833
  binsize = 4.99165, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.9833
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -1495.085    -1495.085   -1576.0002   -1576.0002       313.15       313.15    231588.64    231588.64    373.19201    373.19201 
    1000   -1384.5503   -1384.5503   -1467.8316   -1467.8316    322.30733    322.30733    245996.79    245996.79   -44.743823   -44.743823 
Loop time of 3.94528 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.900 ns/day, 1.096 hours/ns, 253.467 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6514     | 3.6514     | 3.6514     |   0.0 | 92.55
Neigh   | 0.060868   | 0.060868   | 0.060868   |   0.0 |  1.54
Comm    | 0.020571   | 0.020571   | 0.020571   |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20099    | 0.20099    | 0.20099    |   0.0 |  5.09
Other   |            | 0.0114     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2744 ave 2744 max 2744 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64884 ave 64884 max 64884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64884
Ave neighs/atom = 32.442
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1384.5503   -1384.5503   -1467.8316   -1467.8316    322.30733    322.30733    245996.79    245996.79   -44.743823   -44.743823 
    2000    -1386.644    -1386.644   -1467.8114   -1467.8114    314.12606    314.12606    244503.75    244503.75    30.290959    30.290959 
Loop time of 8.2586 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.462 ns/day, 2.294 hours/ns, 121.086 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4688     | 7.4688     | 7.4688     |   0.0 | 90.44
Neigh   | 0.10817    | 0.10817    | 0.10817    |   0.0 |  1.31
Comm    | 0.052131   | 0.052131   | 0.052131   |   0.0 |  0.63
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48848    | 0.48848    | 0.48848    |   0.0 |  5.91
Other   |            | 0.141      |            |       |  1.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2734 ave 2734 max 2734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65856 ave 65856 max 65856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65856
Ave neighs/atom = 32.928
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -1386.644    -1386.644   -1467.8114   -1467.8114    314.12606    314.12606    244503.75    244503.75    30.290959    30.290959 
    3000   -1398.6071   -1398.6071   -1480.6325   -1480.6325    317.44652    317.44652    243167.47    243167.47    34.546431    34.546431 
Loop time of 8.58162 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.068 ns/day, 2.384 hours/ns, 116.528 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0385     | 8.0385     | 8.0385     |   0.0 | 93.67
Neigh   | 0.04757    | 0.04757    | 0.04757    |   0.0 |  0.55
Comm    | 0.059678   | 0.059678   | 0.059678   |   0.0 |  0.70
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.42469    | 0.42469    | 0.42469    |   0.0 |  4.95
Other   |            | 0.01115    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2723 ave 2723 max 2723 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65730 ave 65730 max 65730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65730
Ave neighs/atom = 32.865
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1398.6071   -1398.6071   -1480.6325   -1480.6325    317.44652    317.44652    243167.47    243167.47    34.546431    34.546431 
    4000   -1399.6422   -1399.6422   -1481.6068   -1481.6068    317.21173    317.21173    243144.35    243144.35      24.1353      24.1353 
Loop time of 9.34036 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.250 ns/day, 2.595 hours/ns, 107.062 timesteps/s
22.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.606      | 8.606      | 8.606      |   0.0 | 92.14
Neigh   | 0.015053   | 0.015053   | 0.015053   |   0.0 |  0.16
Comm    | 0.16096    | 0.16096    | 0.16096    |   0.0 |  1.72
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.47694    | 0.47694    | 0.47694    |   0.0 |  5.11
Other   |            | 0.08134    |            |       |  0.87

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2736 ave 2736 max 2736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65462 ave 65462 max 65462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65462
Ave neighs/atom = 32.731
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1399.6422   -1399.6422   -1481.6068   -1481.6068    317.21173    317.21173    243144.35    243144.35      24.1353      24.1353 
    5000   -1400.2887   -1400.2887   -1480.4805   -1480.4805    310.35037    310.35037     244590.9     244590.9   -73.275189   -73.275189 
Loop time of 9.25928 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.331 ns/day, 2.572 hours/ns, 108.000 timesteps/s
22.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4926     | 8.4926     | 8.4926     |   0.0 | 91.72
Neigh   | 0.079501   | 0.079501   | 0.079501   |   0.0 |  0.86
Comm    | 0.19062    | 0.19062    | 0.19062    |   0.0 |  2.06
Output  | 0.040093   | 0.040093   | 0.040093   |   0.0 |  0.43
Modify  | 0.44484    | 0.44484    | 0.44484    |   0.0 |  4.80
Other   |            | 0.01165    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2769 ave 2769 max 2769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65442 ave 65442 max 65442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65442
Ave neighs/atom = 32.721
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.965187985925, Press = -29.1150064229349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1400.2887   -1400.2887   -1480.4805   -1480.4805    310.35037    310.35037     244590.9     244590.9   -73.275189   -73.275189 
    6000   -1402.5428   -1402.5428   -1482.6629   -1482.6629    310.07331    310.07331    243911.64    243911.64      -53.907      -53.907 
Loop time of 8.88583 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.723 ns/day, 2.468 hours/ns, 112.539 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3462     | 8.3462     | 8.3462     |   0.0 | 93.93
Neigh   | 0.08838    | 0.08838    | 0.08838    |   0.0 |  0.99
Comm    | 0.080479   | 0.080479   | 0.080479   |   0.0 |  0.91
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.32951    | 0.32951    | 0.32951    |   0.0 |  3.71
Other   |            | 0.04123    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2784 ave 2784 max 2784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65302 ave 65302 max 65302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65302
Ave neighs/atom = 32.651
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.029015184243, Press = -5.01141820667974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1402.5428   -1402.5428   -1482.6629   -1482.6629    310.07331    310.07331    243911.64    243911.64      -53.907      -53.907 
    7000   -1404.8779   -1404.8779   -1486.3954   -1486.3954     315.4814     315.4814     244230.2     244230.2   -86.789153   -86.789153 
Loop time of 8.76198 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.861 ns/day, 2.434 hours/ns, 114.129 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2523     | 8.2523     | 8.2523     |   0.0 | 94.18
Neigh   | 0.019289   | 0.019289   | 0.019289   |   0.0 |  0.22
Comm    | 0.020218   | 0.020218   | 0.020218   |   0.0 |  0.23
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.45894    | 0.45894    | 0.45894    |   0.0 |  5.24
Other   |            | 0.01119    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2781 ave 2781 max 2781 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64570 ave 64570 max 64570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64570
Ave neighs/atom = 32.285
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.568921966564, Press = -7.04042246893111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1404.8779   -1404.8779   -1486.3954   -1486.3954     315.4814     315.4814     244230.2     244230.2   -86.789153   -86.789153 
    8000     -1402.36     -1402.36   -1481.2244   -1481.2244    305.21307    305.21307    243611.24    243611.24    2.6028958    2.6028958 
Loop time of 9.08268 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.513 ns/day, 2.523 hours/ns, 110.100 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6999     | 8.6999     | 8.6999     |   0.0 | 95.79
Neigh   | 0.092535   | 0.092535   | 0.092535   |   0.0 |  1.02
Comm    | 0.050296   | 0.050296   | 0.050296   |   0.0 |  0.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22627    | 0.22627    | 0.22627    |   0.0 |  2.49
Other   |            | 0.0137     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2786 ave 2786 max 2786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65152 ave 65152 max 65152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65152
Ave neighs/atom = 32.576
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.63221676204, Press = -5.04408470359516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -1402.36     -1402.36   -1481.2244   -1481.2244    305.21307    305.21307    243611.24    243611.24    2.6028958    2.6028958 
    9000   -1402.8511   -1402.8511   -1483.3984   -1483.3984    311.72634    311.72634    242590.94    242590.94    70.479105    70.479105 
Loop time of 8.86109 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.750 ns/day, 2.461 hours/ns, 112.853 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.294      | 8.294      | 8.294      |   0.0 | 93.60
Neigh   | 0.089362   | 0.089362   | 0.089362   |   0.0 |  1.01
Comm    | 0.071691   | 0.071691   | 0.071691   |   0.0 |  0.81
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.39399    | 0.39399    | 0.39399    |   0.0 |  4.45
Other   |            | 0.01206    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2797 ave 2797 max 2797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65156 ave 65156 max 65156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65156
Ave neighs/atom = 32.578
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.940914485148, Press = -2.29254142067088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1402.8511   -1402.8511   -1483.3984   -1483.3984    311.72634    311.72634    242590.94    242590.94    70.479105    70.479105 
   10000    -1401.778    -1401.778   -1483.4604   -1483.4604     316.1193     316.1193    242877.82    242877.82    36.142496    36.142496 
Loop time of 8.69438 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.937 ns/day, 2.415 hours/ns, 115.017 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0143     | 8.0143     | 8.0143     |   0.0 | 92.18
Neigh   | 0.088137   | 0.088137   | 0.088137   |   0.0 |  1.01
Comm    | 0.12077    | 0.12077    | 0.12077    |   0.0 |  1.39
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.45962    | 0.45962    | 0.45962    |   0.0 |  5.29
Other   |            | 0.01148    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2808 ave 2808 max 2808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65706 ave 65706 max 65706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65706
Ave neighs/atom = 32.853
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.813864734864, Press = -0.579255680482142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -1401.778    -1401.778   -1483.4604   -1483.4604     316.1193     316.1193    242877.82    242877.82    36.142496    36.142496 
   11000   -1402.1438   -1402.1438   -1482.3309   -1482.3309    310.33223    310.33223     243554.9     243554.9  0.089933192  0.089933192 
Loop time of 9.01583 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.583 ns/day, 2.504 hours/ns, 110.916 timesteps/s
22.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4788     | 8.4788     | 8.4788     |   0.0 | 94.04
Neigh   | 0.058875   | 0.058875   | 0.058875   |   0.0 |  0.65
Comm    | 0.12003    | 0.12003    | 0.12003    |   0.0 |  1.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.34694    | 0.34694    | 0.34694    |   0.0 |  3.85
Other   |            | 0.01114    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2781 ave 2781 max 2781 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65462 ave 65462 max 65462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65462
Ave neighs/atom = 32.731
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010246792516, Press = -0.624654165362434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1402.1438   -1402.1438   -1482.3309   -1482.3309    310.33223    310.33223     243554.9     243554.9  0.089933192  0.089933192 
   12000   -1400.8214   -1400.8214   -1481.4006   -1481.4006    311.84985    311.84985    244240.87    244240.87   -33.947201   -33.947201 
Loop time of 8.25858 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.462 ns/day, 2.294 hours/ns, 121.086 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7596     | 7.7596     | 7.7596     |   0.0 | 93.96
Neigh   | 0.049467   | 0.049467   | 0.049467   |   0.0 |  0.60
Comm    | 0.079897   | 0.079897   | 0.079897   |   0.0 |  0.97
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35807    | 0.35807    | 0.35807    |   0.0 |  4.34
Other   |            | 0.01148    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2781 ave 2781 max 2781 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65268 ave 65268 max 65268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65268
Ave neighs/atom = 32.634
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.152339136529, Press = -0.57507404402759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1400.8214   -1400.8214   -1481.4006   -1481.4006    311.84985    311.84985    244240.87    244240.87   -33.947201   -33.947201 
   13000   -1402.1511   -1402.1511   -1483.5534   -1483.5534    315.03525    315.03525    244648.86    244648.86   -93.384311   -93.384311 
Loop time of 7.6782 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.253 ns/day, 2.133 hours/ns, 130.239 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1518     | 7.1518     | 7.1518     |   0.0 | 93.14
Neigh   | 0.088383   | 0.088383   | 0.088383   |   0.0 |  1.15
Comm    | 0.049676   | 0.049676   | 0.049676   |   0.0 |  0.65
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29713    | 0.29713    | 0.29713    |   0.0 |  3.87
Other   |            | 0.09121    |            |       |  1.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2780 ave 2780 max 2780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64814 ave 64814 max 64814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64814
Ave neighs/atom = 32.407
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.235607762135, Press = -0.760196776599953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1402.1511   -1402.1511   -1483.5534   -1483.5534    315.03525    315.03525    244648.86    244648.86   -93.384311   -93.384311 
   14000   -1407.8473   -1407.8473     -1487.31     -1487.31    307.52887    307.52887    244302.23    244302.23   -94.278742   -94.278742 
Loop time of 8.45889 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.214 ns/day, 2.350 hours/ns, 118.219 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7879     | 7.7879     | 7.7879     |   0.0 | 92.07
Neigh   | 0.078177   | 0.078177   | 0.078177   |   0.0 |  0.92
Comm    | 0.079859   | 0.079859   | 0.079859   |   0.0 |  0.94
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4317     | 0.4317     | 0.4317     |   0.0 |  5.10
Other   |            | 0.08123    |            |       |  0.96

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2824 ave 2824 max 2824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64924 ave 64924 max 64924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64924
Ave neighs/atom = 32.462
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.238152914047, Press = -0.558334311653691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1407.8473   -1407.8473     -1487.31     -1487.31    307.52887    307.52887    244302.23    244302.23   -94.278742   -94.278742 
   15000   -1404.6657   -1404.6657   -1482.5447   -1482.5447    301.39992    301.39992    244299.07    244299.07   -67.646052   -67.646052 
Loop time of 8.76706 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.855 ns/day, 2.435 hours/ns, 114.063 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3878     | 8.3878     | 8.3878     |   0.0 | 95.67
Neigh   | 0.099774   | 0.099774   | 0.099774   |   0.0 |  1.14
Comm    | 0.019569   | 0.019569   | 0.019569   |   0.0 |  0.22
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22868    | 0.22868    | 0.22868    |   0.0 |  2.61
Other   |            | 0.03119    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2772 ave 2772 max 2772 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64822 ave 64822 max 64822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64822
Ave neighs/atom = 32.411
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.335783323128, Press = -0.686338125894607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1404.6657   -1404.6657   -1482.5447   -1482.5447    301.39992    301.39992    244299.07    244299.07   -67.646052   -67.646052 
   16000   -1404.0519   -1404.0519   -1483.3352   -1483.3352    306.83471    306.83471     243131.3     243131.3     13.97386     13.97386 
Loop time of 7.97093 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.839 ns/day, 2.214 hours/ns, 125.456 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.601      | 7.601      | 7.601      |   0.0 | 95.36
Neigh   | 0.090982   | 0.090982   | 0.090982   |   0.0 |  1.14
Comm    | 0.060148   | 0.060148   | 0.060148   |   0.0 |  0.75
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20747    | 0.20747    | 0.20747    |   0.0 |  2.60
Other   |            | 0.01128    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2797 ave 2797 max 2797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65288 ave 65288 max 65288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65288
Ave neighs/atom = 32.644
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.438907004471, Press = -0.99991489950889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1404.0519   -1404.0519   -1483.3352   -1483.3352    306.83471    306.83471     243131.3     243131.3     13.97386     13.97386 
   17000   -1402.9282   -1402.9282   -1484.7906   -1484.7906    316.81608    316.81608    241664.22    241664.22    165.03362    165.03362 
Loop time of 7.87567 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.970 ns/day, 2.188 hours/ns, 126.973 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1151     | 7.1151     | 7.1151     |   0.0 | 90.34
Neigh   | 0.048738   | 0.048738   | 0.048738   |   0.0 |  0.62
Comm    | 0.12057    | 0.12057    | 0.12057    |   0.0 |  1.53
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.52972    | 0.52972    | 0.52972    |   0.0 |  6.73
Other   |            | 0.06147    |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2803 ave 2803 max 2803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65256 ave 65256 max 65256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65256
Ave neighs/atom = 32.628
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.540510563385, Press = -0.908883948095048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1402.9282   -1402.9282   -1484.7906   -1484.7906    316.81608    316.81608    241664.22    241664.22    165.03362    165.03362 
   18000   -1403.3656   -1403.3656   -1484.7944   -1484.7944     315.1376     315.1376    242460.57    242460.57    100.75519    100.75519 
Loop time of 8.63242 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.009 ns/day, 2.398 hours/ns, 115.842 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.19       | 8.19       | 8.19       |   0.0 | 94.87
Neigh   | 0.078929   | 0.078929   | 0.078929   |   0.0 |  0.91
Comm    | 0.08023    | 0.08023    | 0.08023    |   0.0 |  0.93
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24075    | 0.24075    | 0.24075    |   0.0 |  2.79
Other   |            | 0.04252    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2823 ave 2823 max 2823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65368 ave 65368 max 65368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65368
Ave neighs/atom = 32.684
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.570338956901, Press = 0.0284421474213452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1403.3656   -1403.3656   -1484.7944   -1484.7944     315.1376     315.1376    242460.57    242460.57    100.75519    100.75519 
   19000   -1405.5209   -1405.5209    -1485.728    -1485.728    310.40963    310.40963    242976.49    242976.49    23.140073    23.140073 
Loop time of 8.36917 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.324 ns/day, 2.325 hours/ns, 119.486 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9216     | 7.9216     | 7.9216     |   0.0 | 94.65
Neigh   | 0.057629   | 0.057629   | 0.057629   |   0.0 |  0.69
Comm    | 0.050263   | 0.050263   | 0.050263   |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2683     | 0.2683     | 0.2683     |   0.0 |  3.21
Other   |            | 0.07138    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2833 ave 2833 max 2833 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65550 ave 65550 max 65550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65550
Ave neighs/atom = 32.775
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.570439902363, Press = 0.0678069935893762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1405.5209   -1405.5209    -1485.728    -1485.728    310.40963    310.40963    242976.49    242976.49    23.140073    23.140073 
   20000   -1400.9055   -1400.9055   -1482.6002   -1482.6002    316.16707    316.16707    244490.24    244490.24   -60.815928   -60.815928 
Loop time of 8.05275 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.729 ns/day, 2.237 hours/ns, 124.181 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5748     | 7.5748     | 7.5748     |   0.0 | 94.06
Neigh   | 0.079885   | 0.079885   | 0.079885   |   0.0 |  0.99
Comm    | 0.049847   | 0.049847   | 0.049847   |   0.0 |  0.62
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33716    | 0.33716    | 0.33716    |   0.0 |  4.19
Other   |            | 0.01107    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2801 ave 2801 max 2801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64982 ave 64982 max 64982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64982
Ave neighs/atom = 32.491
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.648209093954, Press = -0.323205001399374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1400.9055   -1400.9055   -1482.6002   -1482.6002    316.16707    316.16707    244490.24    244490.24   -60.815928   -60.815928 
   21000   -1402.5707   -1402.5707   -1484.5299   -1484.5299    317.19086    317.19086     243033.2     243033.2    20.612421    20.612421 
Loop time of 8.42267 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.258 ns/day, 2.340 hours/ns, 118.727 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8612     | 7.8612     | 7.8612     |   0.0 | 93.33
Neigh   | 0.078287   | 0.078287   | 0.078287   |   0.0 |  0.93
Comm    | 0.020634   | 0.020634   | 0.020634   |   0.0 |  0.24
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39119    | 0.39119    | 0.39119    |   0.0 |  4.64
Other   |            | 0.07133    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2807 ave 2807 max 2807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65134 ave 65134 max 65134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65134
Ave neighs/atom = 32.567
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.560926498863, Press = -0.493060662787121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1402.5707   -1402.5707   -1484.5299   -1484.5299    317.19086    317.19086     243033.2     243033.2    20.612421    20.612421 
   22000   -1400.8575   -1400.8575   -1481.6567   -1481.6567    312.70133    312.70133    243244.36    243244.36    64.221613    64.221613 
Loop time of 7.86792 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.981 ns/day, 2.186 hours/ns, 127.098 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4299     | 7.4299     | 7.4299     |   0.0 | 94.43
Neigh   | 0.10922    | 0.10922    | 0.10922    |   0.0 |  1.39
Comm    | 0.019889   | 0.019889   | 0.019889   |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26758    | 0.26758    | 0.26758    |   0.0 |  3.40
Other   |            | 0.04128    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2823 ave 2823 max 2823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65052 ave 65052 max 65052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65052
Ave neighs/atom = 32.526
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.539927095945, Press = -0.364321852065022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1400.8575   -1400.8575   -1481.6567   -1481.6567    312.70133    312.70133    243244.36    243244.36    64.221613    64.221613 
   23000   -1401.8568   -1401.8568   -1483.1353   -1483.1353    314.55605    314.55605    242215.63    242215.63    101.25455    101.25455 
Loop time of 8.7471 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.878 ns/day, 2.430 hours/ns, 114.324 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3607     | 8.3607     | 8.3607     |   0.0 | 95.58
Neigh   | 0.0492     | 0.0492     | 0.0492     |   0.0 |  0.56
Comm    | 0.052719   | 0.052719   | 0.052719   |   0.0 |  0.60
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24258    | 0.24258    | 0.24258    |   0.0 |  2.77
Other   |            | 0.04188    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2816 ave 2816 max 2816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65682 ave 65682 max 65682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65682
Ave neighs/atom = 32.841
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.526210187269, Press = -0.204231115782929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1401.8568   -1401.8568   -1483.1353   -1483.1353    314.55605    314.55605    242215.63    242215.63    101.25455    101.25455 
   24000   -1405.1195   -1405.1195   -1484.7541   -1484.7541    308.19391    308.19391    243103.17    243103.17    8.8577914    8.8577914 
Loop time of 8.11647 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.645 ns/day, 2.255 hours/ns, 123.206 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6229     | 7.6229     | 7.6229     |   0.0 | 93.92
Neigh   | 0.10003    | 0.10003    | 0.10003    |   0.0 |  1.23
Comm    | 0.080657   | 0.080657   | 0.080657   |   0.0 |  0.99
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30042    | 0.30042    | 0.30042    |   0.0 |  3.70
Other   |            | 0.0124     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2787 ave 2787 max 2787 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65460 ave 65460 max 65460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65460
Ave neighs/atom = 32.73
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.488177029371, Press = 0.00426079455174662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1405.1195   -1405.1195   -1484.7541   -1484.7541    308.19391    308.19391    243103.17    243103.17    8.8577914    8.8577914 
   25000   -1403.9429   -1403.9429   -1484.1883   -1484.1883    310.55802    310.55802    243887.86    243887.86   -21.878082   -21.878082 
Loop time of 7.89616 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.942 ns/day, 2.193 hours/ns, 126.644 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3092     | 7.3092     | 7.3092     |   0.0 | 92.57
Neigh   | 0.048326   | 0.048326   | 0.048326   |   0.0 |  0.61
Comm    | 0.080087   | 0.080087   | 0.080087   |   0.0 |  1.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38734    | 0.38734    | 0.38734    |   0.0 |  4.91
Other   |            | 0.07119    |            |       |  0.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2797 ave 2797 max 2797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64942 ave 64942 max 64942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64942
Ave neighs/atom = 32.471
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.351798642127, Press = -0.19420272512677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -1403.9429   -1403.9429   -1484.1883   -1484.1883    310.55802    310.55802    243887.86    243887.86   -21.878082   -21.878082 
   26000   -1404.6854   -1404.6854    -1483.545    -1483.545    305.19484    305.19484    243463.78    243463.78    9.8609186    9.8609186 
Loop time of 7.45551 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.589 ns/day, 2.071 hours/ns, 134.129 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9489     | 6.9489     | 6.9489     |   0.0 | 93.20
Neigh   | 0.069293   | 0.069293   | 0.069293   |   0.0 |  0.93
Comm    | 0.11008    | 0.11008    | 0.11008    |   0.0 |  1.48
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23634    | 0.23634    | 0.23634    |   0.0 |  3.17
Other   |            | 0.09086    |            |       |  1.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2816 ave 2816 max 2816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65182 ave 65182 max 65182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65182
Ave neighs/atom = 32.591
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.345251599387, Press = -0.297180148074335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -1404.6854   -1404.6854    -1483.545    -1483.545    305.19484    305.19484    243463.78    243463.78    9.8609186    9.8609186 
   27000    -1402.853    -1402.853   -1483.4612   -1483.4612    311.96176    311.96176    242483.77    242483.77    55.220294    55.220294 
Loop time of 7.40413 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.669 ns/day, 2.057 hours/ns, 135.060 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8545     | 6.8545     | 6.8545     |   0.0 | 92.58
Neigh   | 0.10857    | 0.10857    | 0.10857    |   0.0 |  1.47
Comm    | 0.080601   | 0.080601   | 0.080601   |   0.0 |  1.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28879    | 0.28879    | 0.28879    |   0.0 |  3.90
Other   |            | 0.07164    |            |       |  0.97

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2832 ave 2832 max 2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65564 ave 65564 max 65564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65564
Ave neighs/atom = 32.782
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.449671215846, Press = -0.196165015628728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -1402.853    -1402.853   -1483.4612   -1483.4612    311.96176    311.96176    242483.77    242483.77    55.220294    55.220294 
   28000    -1401.168    -1401.168   -1480.6084   -1480.6084    307.44259    307.44259    243149.65    243149.65    46.918527    46.918527 
Loop time of 7.70583 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.212 ns/day, 2.141 hours/ns, 129.772 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2119     | 7.2119     | 7.2119     |   0.0 | 93.59
Neigh   | 0.15941    | 0.15941    | 0.15941    |   0.0 |  2.07
Comm    | 0.08061    | 0.08061    | 0.08061    |   0.0 |  1.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24291    | 0.24291    | 0.24291    |   0.0 |  3.15
Other   |            | 0.01092    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2802 ave 2802 max 2802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65518 ave 65518 max 65518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65518
Ave neighs/atom = 32.759
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.466786007481, Press = -0.110911826303642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -1401.168    -1401.168   -1480.6084   -1480.6084    307.44259    307.44259    243149.65    243149.65    46.918527    46.918527 
   29000   -1403.1577   -1403.1577   -1483.7559   -1483.7559    311.92346    311.92346    243176.15    243176.15    28.995995    28.995995 
Loop time of 7.5621 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.425 ns/day, 2.101 hours/ns, 132.238 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9642     | 6.9642     | 6.9642     |   0.0 | 92.09
Neigh   | 0.019248   | 0.019248   | 0.019248   |   0.0 |  0.25
Comm    | 0.079914   | 0.079914   | 0.079914   |   0.0 |  1.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.46755    | 0.46755    | 0.46755    |   0.0 |  6.18
Other   |            | 0.03118    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2786 ave 2786 max 2786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65670 ave 65670 max 65670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65670
Ave neighs/atom = 32.835
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.53028111367, Press = 0.0989851870446789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -1403.1577   -1403.1577   -1483.7559   -1483.7559    311.92346    311.92346    243176.15    243176.15    28.995995    28.995995 
   30000   -1403.7555   -1403.7555   -1484.2543   -1484.2543    311.53891    311.53891    244419.43    244419.43   -79.508052   -79.508052 
Loop time of 7.23317 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.945 ns/day, 2.009 hours/ns, 138.252 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8466     | 6.8466     | 6.8466     |   0.0 | 94.66
Neigh   | 0.01869    | 0.01869    | 0.01869    |   0.0 |  0.26
Comm    | 0.1101     | 0.1101     | 0.1101     |   0.0 |  1.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21633    | 0.21633    | 0.21633    |   0.0 |  2.99
Other   |            | 0.04146    |            |       |  0.57

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2778 ave 2778 max 2778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65612 ave 65612 max 65612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65612
Ave neighs/atom = 32.806
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.4087232662, Press = 0.0114002828052379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -1403.7555   -1403.7555   -1484.2543   -1484.2543    311.53891    311.53891    244419.43    244419.43   -79.508052   -79.508052 
   31000   -1405.2275   -1405.2275   -1485.7589   -1485.7589    311.66474    311.66474    244067.15    244067.15   -73.079157   -73.079157 
Loop time of 7.49937 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.521 ns/day, 2.083 hours/ns, 133.345 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9018     | 6.9018     | 6.9018     |   0.0 | 92.03
Neigh   | 0.078479   | 0.078479   | 0.078479   |   0.0 |  1.05
Comm    | 0.019949   | 0.019949   | 0.019949   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.43788    | 0.43788    | 0.43788    |   0.0 |  5.84
Other   |            | 0.06118    |            |       |  0.82

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2784 ave 2784 max 2784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  64820 ave 64820 max 64820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64820
Ave neighs/atom = 32.41
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.385998411018, Press = -0.322313037535936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -1405.2275   -1405.2275   -1485.7589   -1485.7589    311.66474    311.66474    244067.15    244067.15   -73.079157   -73.079157 
   32000   -1404.4298   -1404.4298   -1483.4026   -1483.4026    305.63295    305.63295    243200.88    243200.88    19.139484    19.139484 
Loop time of 7.47158 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.564 ns/day, 2.075 hours/ns, 133.840 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9733     | 6.9733     | 6.9733     |   0.0 | 93.33
Neigh   | 0.068933   | 0.068933   | 0.068933   |   0.0 |  0.92
Comm    | 0.049846   | 0.049846   | 0.049846   |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36844    | 0.36844    | 0.36844    |   0.0 |  4.93
Other   |            | 0.01107    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2840 ave 2840 max 2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65120 ave 65120 max 65120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65120
Ave neighs/atom = 32.56
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.333286990821, Press = -0.428269043431305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -1404.4298   -1404.4298   -1483.4026   -1483.4026    305.63295    305.63295    243200.88    243200.88    19.139484    19.139484 
   33000   -1402.3354   -1402.3354   -1482.6998   -1482.6998    311.01883    311.01883    243272.51    243272.51    33.829224    33.829224 
Loop time of 7.65658 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.284 ns/day, 2.127 hours/ns, 130.607 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1542     | 7.1542     | 7.1542     |   0.0 | 93.44
Neigh   | 0.040224   | 0.040224   | 0.040224   |   0.0 |  0.53
Comm    | 0.021124   | 0.021124   | 0.021124   |   0.0 |  0.28
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39943    | 0.39943    | 0.39943    |   0.0 |  5.22
Other   |            | 0.04161    |            |       |  0.54

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2802 ave 2802 max 2802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65300 ave 65300 max 65300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65300
Ave neighs/atom = 32.65
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.247560375513, Press = -0.374881365564112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -1402.3354   -1402.3354   -1482.6998   -1482.6998    311.01883    311.01883    243272.51    243272.51    33.829224    33.829224 
   34000   -1400.8371   -1400.8371   -1484.0784   -1484.0784    322.15216    322.15216    242628.36    242628.36    72.607946    72.607946 
Loop time of 7.7271 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.181 ns/day, 2.146 hours/ns, 129.415 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1563     | 7.1563     | 7.1563     |   0.0 | 92.61
Neigh   | 0.019605   | 0.019605   | 0.019605   |   0.0 |  0.25
Comm    | 0.13974    | 0.13974    | 0.13974    |   0.0 |  1.81
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.40026    | 0.40026    | 0.40026    |   0.0 |  5.18
Other   |            | 0.01121    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2770 ave 2770 max 2770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  65612 ave 65612 max 65612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65612
Ave neighs/atom = 32.806
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
243516.26576728

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0