# 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 4.061213478446007*${_u_distance}
variable latticeconst_converted equal 4.061213478446007*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06121347844601
Lattice spacing in x,y,z = 4.06121 4.06121 4.06121
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00108504 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004
pair_coeff * * Al 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66983.4414171395    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66983.4414171395*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66983.4414171395 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 = 9.80032
  ghost atom cutoff = 9.80032
  binsize = 4.90016, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.80032
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10639.793   -10639.793   -10801.664   -10801.664       313.15       313.15    66983.441    66983.441    2581.1687    2581.1687 
    1000   -10462.554   -10462.554   -10628.593   -10628.593    321.21365    321.21365    68226.559    68226.559   -1686.3801   -1686.3801 
Loop time of 35.1048 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.751 hours/ns, 28.486 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.592     | 34.592     | 34.592     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14894    | 0.14894    | 0.14894    |   0.0 |  0.42
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.33622    | 0.33622    | 0.33622    |   0.0 |  0.96
Other   |            | 0.02739    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10462.554   -10462.554   -10628.593   -10628.593    321.21365    321.21365    68226.559    68226.559   -1686.3801   -1686.3801 
    2000   -10476.754   -10476.754   -10631.848   -10631.848    300.04024    300.04024    67948.281    67948.281    722.49402    722.49402 
Loop time of 35.4447 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.846 hours/ns, 28.213 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.967     | 34.967     | 34.967     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10386    | 0.10386    | 0.10386    |   0.0 |  0.29
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.2979     | 0.2979     | 0.2979     |   0.0 |  0.84
Other   |            | 0.07541    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  896418 ave 896418 max 896418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896418
Ave neighs/atom = 224.105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10476.754   -10476.754   -10631.848   -10631.848    300.04024    300.04024    67948.281    67948.281    722.49402    722.49402 
    3000   -10470.784   -10470.784   -10633.338   -10633.338    314.47148    314.47148    68040.739    68040.739    -191.9935    -191.9935 
Loop time of 34.6717 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.631 hours/ns, 28.842 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.214     | 34.214     | 34.214     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11045    | 0.11045    | 0.11045    |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31966    | 0.31966    | 0.31966    |   0.0 |  0.92
Other   |            | 0.02709    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898630 ave 898630 max 898630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898630
Ave neighs/atom = 224.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10470.784   -10470.784   -10633.338   -10633.338    314.47148    314.47148    68040.739    68040.739    -191.9935    -191.9935 
    4000     -10470.4     -10470.4    -10634.99    -10634.99    318.40974    318.40974    68002.836    68002.836    121.83817    121.83817 
Loop time of 39.0811 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.211 ns/day, 10.856 hours/ns, 25.588 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.591     | 38.591     | 38.591     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12767    | 0.12767    | 0.12767    |   0.0 |  0.33
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.32202    | 0.32202    | 0.32202    |   0.0 |  0.82
Other   |            | 0.03995    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897892 ave 897892 max 897892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897892
Ave neighs/atom = 224.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -10470.4     -10470.4    -10634.99    -10634.99    318.40974    318.40974    68002.836    68002.836    121.83817    121.83817 
    5000   -10474.771   -10474.771   -10635.591   -10635.591    311.11718    311.11718    68056.474    68056.474   -519.79716   -519.79716 
Loop time of 38.0824 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.269 ns/day, 10.578 hours/ns, 26.259 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.676     | 37.676     | 37.676     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076364   | 0.076364   | 0.076364   |   0.0 |  0.20
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.28944    | 0.28944    | 0.28944    |   0.0 |  0.76
Other   |            | 0.04008    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898108 ave 898108 max 898108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898108
Ave neighs/atom = 224.527
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.465886021245, Press = -101.469101779806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10474.771   -10474.771   -10635.591   -10635.591    311.11718    311.11718    68056.474    68056.474   -519.79716   -519.79716 
    6000    -10468.91    -10468.91   -10631.282   -10631.282    314.11832    314.11832    67986.169    67986.169    494.22352    494.22352 
Loop time of 37.9676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.276 ns/day, 10.547 hours/ns, 26.338 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.387     | 37.387     | 37.387     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10248    | 0.10248    | 0.10248    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.4014     | 0.4014     | 0.4014     |   0.0 |  1.06
Other   |            | 0.07618    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897656 ave 897656 max 897656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897656
Ave neighs/atom = 224.414
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.790775625203, Press = -14.7075881408817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -10468.91    -10468.91   -10631.282   -10631.282    314.11832    314.11832    67986.169    67986.169    494.22352    494.22352 
    7000   -10475.032   -10475.032   -10635.039   -10635.039     309.5439     309.5439    68032.657    68032.657   -237.63358   -237.63358 
Loop time of 33.0178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.617 ns/day, 9.172 hours/ns, 30.287 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.593     | 32.593     | 32.593     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095961   | 0.095961   | 0.095961   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30042    | 0.30042    | 0.30042    |   0.0 |  0.91
Other   |            | 0.02821    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898096 ave 898096 max 898096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898096
Ave neighs/atom = 224.524
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.054687358545, Press = 7.26619172245757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10475.032   -10475.032   -10635.039   -10635.039     309.5439     309.5439    68032.657    68032.657   -237.63358   -237.63358 
    8000   -10471.396   -10471.396   -10633.922   -10633.922    314.41776    314.41776    68024.812    68024.812   -64.491446   -64.491446 
Loop time of 42.1507 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.050 ns/day, 11.709 hours/ns, 23.724 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.524     | 41.524     | 41.524     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12824    | 0.12824    | 0.12824    |   0.0 |  0.30
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.44754    | 0.44754    | 0.44754    |   0.0 |  1.06
Other   |            | 0.05094    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897802 ave 897802 max 897802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897802
Ave neighs/atom = 224.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.099958236645, Press = -20.0046569116553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10471.396   -10471.396   -10633.922   -10633.922    314.41776    314.41776    68024.812    68024.812   -64.491446   -64.491446 
    9000   -10476.301   -10476.301   -10637.953   -10637.953    312.72736    312.72736    67951.036    67951.036    387.06924    387.06924 
Loop time of 32.5961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.651 ns/day, 9.054 hours/ns, 30.678 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.2       | 32.2       | 32.2       |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080753   | 0.080753   | 0.080753   |   0.0 |  0.25
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28803    | 0.28803    | 0.28803    |   0.0 |  0.88
Other   |            | 0.02731    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898008 ave 898008 max 898008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898008
Ave neighs/atom = 224.502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.697086165299, Press = 8.866125093486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10476.301   -10476.301   -10637.953   -10637.953    312.72736    312.72736    67951.036    67951.036    387.06924    387.06924 
   10000   -10469.173   -10469.173   -10630.413   -10630.413    311.92948    311.92948    68061.846    68061.846   -271.02096   -271.02096 
Loop time of 32.8796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.628 ns/day, 9.133 hours/ns, 30.414 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.411     | 32.411     | 32.411     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08387    | 0.08387    | 0.08387    |   0.0 |  0.26
Output  | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
Modify  | 0.33722    | 0.33722    | 0.33722    |   0.0 |  1.03
Other   |            | 0.0476     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898332 ave 898332 max 898332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898332
Ave neighs/atom = 224.583
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.691889794815, Press = -4.40486716651125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10469.173   -10469.173   -10630.413   -10630.413    311.92948    311.92948    68061.846    68061.846   -271.02096   -271.02096 
   11000   -10474.761   -10474.761   -10634.761   -10634.761    309.52924    309.52924    67984.022    67984.022     236.7747     236.7747 
Loop time of 35.1394 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.459 ns/day, 9.761 hours/ns, 28.458 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.696     | 34.696     | 34.696     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084333   | 0.084333   | 0.084333   |   0.0 |  0.24
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.31861    | 0.31861    | 0.31861    |   0.0 |  0.91
Other   |            | 0.04006    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897638 ave 897638 max 897638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897638
Ave neighs/atom = 224.41
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.781542625052, Press = -2.23068433210558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10474.761   -10474.761   -10634.761   -10634.761    309.52924    309.52924    67984.022    67984.022     236.7747     236.7747 
   12000   -10470.868   -10470.868   -10631.337   -10631.337    310.43813    310.43813    68032.817    68032.817   -34.901893   -34.901893 
Loop time of 48.8782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.577 hours/ns, 20.459 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.155     | 48.155     | 48.155     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12703    | 0.12703    | 0.12703    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49579    | 0.49579    | 0.49579    |   0.0 |  1.01
Other   |            | 0.09992    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898262 ave 898262 max 898262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898262
Ave neighs/atom = 224.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.595437073053, Press = -0.295134691036733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10470.868   -10470.868   -10631.337   -10631.337    310.43813    310.43813    68032.817    68032.817   -34.901893   -34.901893 
   13000   -10475.517   -10475.517   -10636.025   -10636.025    310.51392    310.51392    67976.789    67976.789    251.90072    251.90072 
Loop time of 31.9457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.874 hours/ns, 31.303 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.514     | 31.514     | 31.514     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072248   | 0.072248   | 0.072248   |   0.0 |  0.23
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32071    | 0.32071    | 0.32071    |   0.0 |  1.00
Other   |            | 0.03842    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897856 ave 897856 max 897856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897856
Ave neighs/atom = 224.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.486107118472, Press = -3.47548289055458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10475.517   -10475.517   -10636.025   -10636.025    310.51392    310.51392    67976.789    67976.789    251.90072    251.90072 
   14000   -10469.118   -10469.118   -10630.867   -10630.867    312.91499    312.91499    68032.023    68032.023    36.809482    36.809482 
Loop time of 31.1437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.774 ns/day, 8.651 hours/ns, 32.109 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.768     | 30.768     | 30.768     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083715   | 0.083715   | 0.083715   |   0.0 |  0.27
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.24166    | 0.24166    | 0.24166    |   0.0 |  0.78
Other   |            | 0.05061    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898080 ave 898080 max 898080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898080
Ave neighs/atom = 224.52
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.760292079805, Press = 2.43142771415145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10469.118   -10469.118   -10630.867   -10630.867    312.91499    312.91499    68032.023    68032.023    36.809482    36.809482 
   15000   -10470.336   -10470.336    -10632.78    -10632.78    314.25929    314.25929    68026.351    68026.351   -67.536649   -67.536649 
Loop time of 42.1879 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.647     | 41.647     | 41.647     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14176    | 0.14176    | 0.14176    |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35772    | 0.35772    | 0.35772    |   0.0 |  0.85
Other   |            | 0.04085    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898024 ave 898024 max 898024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898024
Ave neighs/atom = 224.506
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.845794273778, Press = -4.20161990284275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10470.336   -10470.336    -10632.78    -10632.78    314.25929    314.25929    68026.351    68026.351   -67.536649   -67.536649 
   16000   -10473.352   -10473.352   -10634.171   -10634.171    311.11518    311.11518    67959.698    67959.698    534.03174    534.03174 
Loop time of 47.2907 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.827 ns/day, 13.136 hours/ns, 21.146 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.699     | 46.699     | 46.699     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13177    | 0.13177    | 0.13177    |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41793    | 0.41793    | 0.41793    |   0.0 |  0.88
Other   |            | 0.04205    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897946 ave 897946 max 897946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897946
Ave neighs/atom = 224.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.919401643558, Press = 2.18016688885896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10473.352   -10473.352   -10634.171   -10634.171    311.11518    311.11518    67959.698    67959.698    534.03174    534.03174 
   17000   -10469.186   -10469.186   -10633.947   -10633.947    318.74064    318.74064    68084.314    68084.314   -644.11693   -644.11693 
Loop time of 36.9946 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.335 ns/day, 10.276 hours/ns, 27.031 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.558     | 36.558     | 36.558     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088041   | 0.088041   | 0.088041   |   0.0 |  0.24
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.74
Other   |            | 0.07588    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898528 ave 898528 max 898528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898528
Ave neighs/atom = 224.632
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.7724980217, Press = -2.2990892042956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10469.186   -10469.186   -10633.947   -10633.947    318.74064    318.74064    68084.314    68084.314   -644.11693   -644.11693 
   18000   -10471.836   -10471.836   -10635.021   -10635.021    315.69364    315.69364    67954.574    67954.574    589.48712    589.48712 
Loop time of 35.4576 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.437 ns/day, 9.849 hours/ns, 28.203 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.016     | 35.016     | 35.016     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10303    | 0.10303    | 0.10303    |   0.0 |  0.29
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.31126    | 0.31126    | 0.31126    |   0.0 |  0.88
Other   |            | 0.02687    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897624 ave 897624 max 897624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897624
Ave neighs/atom = 224.406
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.847941827615, Press = 1.07450159134199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10471.836   -10471.836   -10635.021   -10635.021    315.69364    315.69364    67954.574    67954.574    589.48712    589.48712 
   19000   -10472.507   -10472.507    -10634.35    -10634.35    313.09629    313.09629     68092.19     68092.19   -785.50976   -785.50976 
Loop time of 35.1652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.457 ns/day, 9.768 hours/ns, 28.437 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.655     | 34.655     | 34.655     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1152     | 0.1152     | 0.1152     |   0.0 |  0.33
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36748    | 0.36748    | 0.36748    |   0.0 |  1.05
Other   |            | 0.02733    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898302 ave 898302 max 898302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898302
Ave neighs/atom = 224.576
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.90842541386, Press = -1.83449346001708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10472.507   -10472.507    -10634.35    -10634.35    313.09629    313.09629     68092.19     68092.19   -785.50976   -785.50976 
   20000   -10463.854   -10463.854    -10631.76    -10631.76     324.8269     324.8269    67959.893    67959.893    736.47676    736.47676 
Loop time of 34.0574 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.537 ns/day, 9.460 hours/ns, 29.362 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.592     | 33.592     | 33.592     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15275    | 0.15275    | 0.15275    |   0.0 |  0.45
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27287    | 0.27287    | 0.27287    |   0.0 |  0.80
Other   |            | 0.03979    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897562 ave 897562 max 897562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897562
Ave neighs/atom = 224.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966201795809, Press = 0.305820636892832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10463.854   -10463.854    -10631.76    -10631.76     324.8269     324.8269    67959.893    67959.893    736.47676    736.47676 
   21000   -10474.004   -10474.004   -10636.642   -10636.642    314.63334    314.63334     68112.75     68112.75   -1119.4313   -1119.4313 
Loop time of 33.2358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.600 ns/day, 9.232 hours/ns, 30.088 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.753     | 32.753     | 32.753     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071205   | 0.071205   | 0.071205   |   0.0 |  0.21
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.38402    | 0.38402    | 0.38402    |   0.0 |  1.16
Other   |            | 0.02732    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898560 ave 898560 max 898560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898560
Ave neighs/atom = 224.64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.064584818345, Press = -1.09319854245415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10474.004   -10474.004   -10636.642   -10636.642    314.63334    314.63334     68112.75     68112.75   -1119.4313   -1119.4313 
   22000   -10469.723   -10469.723   -10633.461   -10633.461    316.76205    316.76205    67944.192    67944.192    760.69142    760.69142 
Loop time of 35.8379 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.955 hours/ns, 27.903 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.321     | 35.321     | 35.321     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097274   | 0.097274   | 0.097274   |   0.0 |  0.27
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.37912    | 0.37912    | 0.37912    |   0.0 |  1.06
Other   |            | 0.03997    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897654 ave 897654 max 897654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897654
Ave neighs/atom = 224.413
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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
68017.2216462439

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0