# 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 4.078000083565712*${_u_distance}
variable latticeconst_converted equal 4.078000083565712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07800008356571
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000339985 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.4867211144    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.4867211144*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.4867211144 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.99451
  ghost atom cutoff = 6.99451
  binsize = 3.49725, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.99451
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14983.972   -14983.972   -15156.181   -15156.181       333.15       333.15    67817.487    67817.487    2713.1346    2713.1346 
    1000   -14805.583   -14805.583   -14977.227   -14977.227    332.05661    332.05661      69653.8      69653.8   -1399.3249   -1399.3249 
Loop time of 12.5751 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.871 ns/day, 3.493 hours/ns, 79.522 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.117     | 12.117     | 12.117     |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059464   | 0.059464   | 0.059464   |   0.0 |  0.47
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.35837    | 0.35837    | 0.35837    |   0.0 |  2.85
Other   |            | 0.03997    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14805.583   -14805.583   -14977.227   -14977.227    332.05661    332.05661      69653.8      69653.8   -1399.3249   -1399.3249 
    2000   -14820.698   -14820.698   -14994.335   -14994.335    335.91291    335.91291    69419.053    69419.053    761.76564    761.76564 
Loop time of 14.8779 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.807 ns/day, 4.133 hours/ns, 67.214 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.399     | 14.399     | 14.399     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11999    | 0.11999    | 0.11999    |   0.0 |  0.81
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31913    | 0.31913    | 0.31913    |   0.0 |  2.15
Other   |            | 0.0402     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316624 ave 316624 max 316624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316624
Ave neighs/atom = 79.156
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14820.698   -14820.698   -14994.335   -14994.335    335.91291    335.91291    69419.053    69419.053    761.76564    761.76564 
    3000   -14811.926   -14811.926   -14987.401   -14987.401    339.46939    339.46939    69494.122    69494.122    114.28054    114.28054 
Loop time of 14.3927 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.003 ns/day, 3.998 hours/ns, 69.480 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.973     | 13.973     | 13.973     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.83
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27949    | 0.27949    | 0.27949    |   0.0 |  1.94
Other   |            | 0.02017    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316706 ave 316706 max 316706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316706
Ave neighs/atom = 79.1765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14811.926   -14811.926   -14987.401   -14987.401    339.46939    339.46939    69494.122    69494.122    114.28054    114.28054 
    4000   -14819.987   -14819.987   -14989.108   -14989.108    327.17743    327.17743    69512.791    69512.791   -767.22797   -767.22797 
Loop time of 13.4433 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.427 ns/day, 3.734 hours/ns, 74.387 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.065     | 13.065     | 13.065     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079685   | 0.079685   | 0.079685   |   0.0 |  0.59
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.25861    | 0.25861    | 0.25861    |   0.0 |  1.92
Other   |            | 0.04018    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316556 ave 316556 max 316556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316556
Ave neighs/atom = 79.139
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14819.987   -14819.987   -14989.108   -14989.108    327.17743    327.17743    69512.791    69512.791   -767.22797   -767.22797 
    5000   -14815.605   -14815.605   -14988.723   -14988.723    334.90946    334.90946    69462.998    69462.998    896.42372    896.42372 
Loop time of 12.8012 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.749 ns/day, 3.556 hours/ns, 78.118 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    | 12.302     | 12.302     | 12.302     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11933    | 0.11933    | 0.11933    |   0.0 |  0.93
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31957    | 0.31957    | 0.31957    |   0.0 |  2.50
Other   |            | 0.06005    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316740 ave 316740 max 316740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316740
Ave neighs/atom = 79.185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.94965485805, Press = -132.180729269603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14815.605   -14815.605   -14988.723   -14988.723    334.90946    334.90946    69462.998    69462.998    896.42372    896.42372 
    6000     -14818.4     -14818.4   -14990.448   -14990.448    332.83852    332.83852    69470.356    69470.356    279.81004    279.81004 
Loop time of 12.9516 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.671 ns/day, 3.598 hours/ns, 77.211 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.628     | 12.628     | 12.628     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06003    | 0.06003    | 0.06003    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24368    | 0.24368    | 0.24368    |   0.0 |  1.88
Other   |            | 0.02011    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316754 ave 316754 max 316754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316754
Ave neighs/atom = 79.1885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.819893420884, Press = -35.7966540907341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -14818.4     -14818.4   -14990.448   -14990.448    332.83852    332.83852    69470.356    69470.356    279.81004    279.81004 
    7000   -14819.057   -14819.057   -14991.552   -14991.552    333.70324    333.70324    69492.944    69492.944    -673.8543    -673.8543 
Loop time of 12.7865 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.757 ns/day, 3.552 hours/ns, 78.207 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    | 12.492     | 12.492     | 12.492     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071394   | 0.071394   | 0.071394   |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20282    | 0.20282    | 0.20282    |   0.0 |  1.59
Other   |            | 0.0201     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316804 ave 316804 max 316804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316804
Ave neighs/atom = 79.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.985832693376, Press = -16.7540857685414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14819.057   -14819.057   -14991.552   -14991.552    333.70324    333.70324    69492.944    69492.944    -673.8543    -673.8543 
    8000   -14817.154   -14817.154   -14989.257   -14989.257    332.94509    332.94509    69400.202    69400.202    2268.2965    2268.2965 
Loop time of 11.8054 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.319 ns/day, 3.279 hours/ns, 84.707 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.483     | 11.483     | 11.483     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039356   | 0.039356   | 0.039356   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24267    | 0.24267    | 0.24267    |   0.0 |  2.06
Other   |            | 0.04014    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316646 ave 316646 max 316646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316646
Ave neighs/atom = 79.1615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.24601009801, Press = -8.03909691845032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14817.154   -14817.154   -14989.257   -14989.257    332.94509    332.94509    69400.202    69400.202    2268.2965    2268.2965 
    9000   -14814.859   -14814.859   -14989.233   -14989.233    337.33809    337.33809    69439.057    69439.057    1515.5219    1515.5219 
Loop time of 9.77605 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.838 ns/day, 2.716 hours/ns, 102.291 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5101     | 9.5101     | 9.5101     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061996   | 0.061996   | 0.061996   |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18388    | 0.18388    | 0.18388    |   0.0 |  1.88
Other   |            | 0.02001    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316676 ave 316676 max 316676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316676
Ave neighs/atom = 79.169
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.864344903368, Press = -12.7181427444453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14814.859   -14814.859   -14989.233   -14989.233    337.33809    337.33809    69439.057    69439.057    1515.5219    1515.5219 
   10000   -14820.152   -14820.152   -14990.145   -14990.145    328.86285    328.86285    69501.346    69501.346   -512.78754   -512.78754 
Loop time of 12.7446 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.779 ns/day, 3.540 hours/ns, 78.465 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.306     | 12.306     | 12.306     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058974   | 0.058974   | 0.058974   |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.32007    | 0.32007    | 0.32007    |   0.0 |  2.51
Other   |            | 0.05991    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316778 ave 316778 max 316778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316778
Ave neighs/atom = 79.1945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.70562157304, Press = -3.4659633392089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14820.152   -14820.152   -14990.145   -14990.145    328.86285    328.86285    69501.346    69501.346   -512.78754   -512.78754 
   11000   -14820.674   -14820.674   -14992.265   -14992.265    331.95336    331.95336    69472.031    69472.031    -247.1189    -247.1189 
Loop time of 12.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.754 ns/day, 3.554 hours/ns, 78.168 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.381     | 12.381     | 12.381     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099281   | 0.099281   | 0.099281   |   0.0 |  0.78
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25227    | 0.25227    | 0.25227    |   0.0 |  1.97
Other   |            | 0.06005    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316590 ave 316590 max 316590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316590
Ave neighs/atom = 79.1475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.794027563771, Press = -11.055774665647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14820.674   -14820.674   -14992.265   -14992.265    331.95336    331.95336    69472.031    69472.031    -247.1189    -247.1189 
   12000   -14813.954   -14813.954   -14987.622   -14987.622    335.97153    335.97153    69536.132    69536.132   -763.70571   -763.70571 
Loop time of 11.0568 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.814 ns/day, 3.071 hours/ns, 90.442 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.738     | 10.738     | 10.738     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058534   | 0.058534   | 0.058534   |   0.0 |  0.53
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.22062    | 0.22062    | 0.22062    |   0.0 |  2.00
Other   |            | 0.04005    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316542 ave 316542 max 316542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316542
Ave neighs/atom = 79.1355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.725730922565, Press = -7.95280975994859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14813.954   -14813.954   -14987.622   -14987.622    335.97153    335.97153    69536.132    69536.132   -763.70571   -763.70571 
   13000   -14823.705   -14823.705   -14993.414   -14993.414     328.3145     328.3145    69425.001    69425.001    831.30121    831.30121 
Loop time of 9.2198 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.371 ns/day, 2.561 hours/ns, 108.462 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9184     | 8.9184     | 8.9184     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039155   | 0.039155   | 0.039155   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24225    | 0.24225    | 0.24225    |   0.0 |  2.63
Other   |            | 0.02001    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316486 ave 316486 max 316486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316486
Ave neighs/atom = 79.1215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.645619632479, Press = -8.30227120626961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14823.705   -14823.705   -14993.414   -14993.414     328.3145     328.3145    69425.001    69425.001    831.30121    831.30121 
   14000   -14817.443   -14817.443    -14988.38    -14988.38    330.68806    330.68806     69541.41     69541.41   -1160.5402   -1160.5402 
Loop time of 11.2868 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.655 ns/day, 3.135 hours/ns, 88.599 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.906     | 10.906     | 10.906     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05898    | 0.05898    | 0.05898    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26163    | 0.26163    | 0.26163    |   0.0 |  2.32
Other   |            | 0.05991    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316686 ave 316686 max 316686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316686
Ave neighs/atom = 79.1715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.553034027123, Press = -3.7807418754913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14817.443   -14817.443    -14988.38    -14988.38    330.68806    330.68806     69541.41     69541.41   -1160.5402   -1160.5402 
   15000   -14816.337   -14816.337   -14989.673   -14989.673    335.33094    335.33094    69496.826    69496.826   -114.13977   -114.13977 
Loop time of 12.5384 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.891 ns/day, 3.483 hours/ns, 79.755 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.135     | 12.135     | 12.135     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0797     | 0.0797     | 0.0797     |   0.0 |  0.64
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30343    | 0.30343    | 0.30343    |   0.0 |  2.42
Other   |            | 0.0202     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316562 ave 316562 max 316562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316562
Ave neighs/atom = 79.1405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.575196808586, Press = -0.824628524941674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14816.337   -14816.337   -14989.673   -14989.673    335.33094    335.33094    69496.826    69496.826   -114.13977   -114.13977 
   16000   -14820.272   -14820.272   -14991.763   -14991.763    331.75979    331.75979    69405.791    69405.791    1706.5538    1706.5538 
Loop time of 10.7319 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.051 ns/day, 2.981 hours/ns, 93.180 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.329     | 10.329     | 10.329     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13948    | 0.13948    | 0.13948    |   0.0 |  1.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2433     | 0.2433     | 0.2433     |   0.0 |  2.27
Other   |            | 0.02009    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316496 ave 316496 max 316496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316496
Ave neighs/atom = 79.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.522885047167, Press = -1.06204723115503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14820.272   -14820.272   -14991.763   -14991.763    331.75979    331.75979    69405.791    69405.791    1706.5538    1706.5538 
   17000   -14815.494   -14815.494   -14986.723   -14986.723    331.25511    331.25511    69467.063    69467.063    1167.6062    1167.6062 
Loop time of 12.4706 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.928 ns/day, 3.464 hours/ns, 80.189 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.987     | 11.987     | 11.987     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059632   | 0.059632   | 0.059632   |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3832     | 0.3832     | 0.3832     |   0.0 |  3.07
Other   |            | 0.04025    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316748 ave 316748 max 316748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316748
Ave neighs/atom = 79.187
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.554714161923, Press = -4.06384491540139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14815.494   -14815.494   -14986.723   -14986.723    331.25511    331.25511    69467.063    69467.063    1167.6062    1167.6062 
   18000   -14822.447   -14822.447   -14990.784   -14990.784    325.65936    325.65936     69431.51     69431.51    1380.8253    1380.8253 
Loop time of 9.21876 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.372 ns/day, 2.561 hours/ns, 108.474 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8985     | 8.8985     | 8.8985     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059088   | 0.059088   | 0.059088   |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24138    | 0.24138    | 0.24138    |   0.0 |  2.62
Other   |            | 0.01973    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316768 ave 316768 max 316768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316768
Ave neighs/atom = 79.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.528817225944, Press = -0.119451439121616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14822.447   -14822.447   -14990.784   -14990.784    325.65936    325.65936     69431.51     69431.51    1380.8253    1380.8253 
   19000   -14815.784   -14815.784   -14989.119   -14989.119    335.32699    335.32699    69468.387    69468.387    498.36702    498.36702 
Loop time of 11.2259 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.696 ns/day, 3.118 hours/ns, 89.079 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.923     | 10.923     | 10.923     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039582   | 0.039582   | 0.039582   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22327    | 0.22327    | 0.22327    |   0.0 |  1.99
Other   |            | 0.04014    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316726 ave 316726 max 316726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316726
Ave neighs/atom = 79.1815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.547640256895, Press = -3.25198291347318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14815.784   -14815.784   -14989.119   -14989.119    335.32699    335.32699    69468.387    69468.387    498.36702    498.36702 
   20000   -14814.476   -14814.476   -14989.466   -14989.466    338.52995    338.52995     69477.07     69477.07    297.85554    297.85554 
Loop time of 11.1651 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.738 ns/day, 3.101 hours/ns, 89.565 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.763     | 10.763     | 10.763     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099014   | 0.099014   | 0.099014   |   0.0 |  0.89
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24273    | 0.24273    | 0.24273    |   0.0 |  2.17
Other   |            | 0.05998    |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316592 ave 316592 max 316592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316592
Ave neighs/atom = 79.148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.521050326792, Press = -1.23759814453308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14814.476   -14814.476   -14989.466   -14989.466    338.52995    338.52995     69477.07     69477.07    297.85554    297.85554 
   21000   -14820.893   -14820.893   -14988.593   -14988.593    324.42643    324.42643    69458.403    69458.403    992.82083    992.82083 
Loop time of 11.6269 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.431 ns/day, 3.230 hours/ns, 86.008 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.224     | 11.224     | 11.224     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099464   | 0.099464   | 0.099464   |   0.0 |  0.86
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26326    | 0.26326    | 0.26326    |   0.0 |  2.26
Other   |            | 0.03997    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316806 ave 316806 max 316806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316806
Ave neighs/atom = 79.2015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.621551070145, Press = 1.14691705412815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14820.893   -14820.893   -14988.593   -14988.593    324.42643    324.42643    69458.403    69458.403    992.82083    992.82083 
   22000   -14816.585   -14816.585    -14987.91    -14987.91    331.44026    331.44026    69408.322    69408.322    2544.1449    2544.1449 
Loop time of 11.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.791 ns/day, 3.080 hours/ns, 90.179 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.733     | 10.733     | 10.733     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079281   | 0.079281   | 0.079281   |   0.0 |  0.71
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2218     | 0.2218     | 0.2218     |   0.0 |  2.00
Other   |            | 0.05511    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316780 ave 316780 max 316780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316780
Ave neighs/atom = 79.195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.753565392441, Press = -0.21976342782607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14816.585   -14816.585    -14987.91    -14987.91    331.44026    331.44026    69408.322    69408.322    2544.1449    2544.1449 
   23000   -14816.062   -14816.062   -14987.256   -14987.256    331.18549    331.18549    69535.751    69535.751    -767.2784    -767.2784 
Loop time of 10.1193 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.538 ns/day, 2.811 hours/ns, 98.821 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7187     | 9.7187     | 9.7187     |   0.0 | 96.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098832   | 0.098832   | 0.098832   |   0.0 |  0.98
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26148    | 0.26148    | 0.26148    |   0.0 |  2.58
Other   |            | 0.04024    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316812 ave 316812 max 316812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316812
Ave neighs/atom = 79.203
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.932874395375, Press = -1.3015223088821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14816.062   -14816.062   -14987.256   -14987.256    331.18549    331.18549    69535.751    69535.751    -767.2784    -767.2784 
   24000   -14819.934   -14819.934   -14991.189   -14991.189    331.30285    331.30285    69487.355    69487.355   -397.97437   -397.97437 
Loop time of 11.8774 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.274 ns/day, 3.299 hours/ns, 84.194 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.475     | 11.475     | 11.475     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059852   | 0.059852   | 0.059852   |   0.0 |  0.50
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.28239    | 0.28239    | 0.28239    |   0.0 |  2.38
Other   |            | 0.05993    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316706 ave 316706 max 316706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316706
Ave neighs/atom = 79.1765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.889264097297, Press = -0.981794403480412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14819.934   -14819.934   -14991.189   -14991.189    331.30285    331.30285    69487.355    69487.355   -397.97437   -397.97437 
   25000   -14816.202   -14816.202   -14988.246   -14988.246    332.83045    332.83045    69461.731    69461.731    938.13501    938.13501 
Loop time of 9.68021 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.925 ns/day, 2.689 hours/ns, 103.304 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3375     | 9.3375     | 9.3375     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079213   | 0.079213   | 0.079213   |   0.0 |  0.82
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22361    | 0.22361    | 0.22361    |   0.0 |  2.31
Other   |            | 0.03985    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316590 ave 316590 max 316590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316590
Ave neighs/atom = 79.1475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.010119416691, Press = -2.75336443326948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14816.202   -14816.202   -14988.246   -14988.246    332.83045    332.83045    69461.731    69461.731    938.13501    938.13501 
   26000   -14811.366   -14811.366   -14986.667   -14986.667     339.1314     339.1314    69532.192    69532.192   -545.28461   -545.28461 
Loop time of 8.28895 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.424 ns/day, 2.302 hours/ns, 120.642 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.946      | 7.946      | 7.946      |   0.0 | 95.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079446   | 0.079446   | 0.079446   |   0.0 |  0.96
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24318    | 0.24318    | 0.24318    |   0.0 |  2.93
Other   |            | 0.02025    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316666 ave 316666 max 316666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316666
Ave neighs/atom = 79.1665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.120382796264, Press = -3.43647332662737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14811.366   -14811.366   -14986.667   -14986.667     339.1314     339.1314    69532.192    69532.192   -545.28461   -545.28461 
   27000   -14816.906   -14816.906    -14990.49    -14990.49    335.80966    335.80966    69527.483    69527.483    -1454.903    -1454.903 
Loop time of 10.9315 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.904 ns/day, 3.037 hours/ns, 91.479 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.495     | 10.495     | 10.495     |   0.0 | 96.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079747   | 0.079747   | 0.079747   |   0.0 |  0.73
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33686    | 0.33686    | 0.33686    |   0.0 |  3.08
Other   |            | 0.02013    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316588 ave 316588 max 316588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316588
Ave neighs/atom = 79.147
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.200133663484, Press = -1.01312888407464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14816.906   -14816.906    -14990.49    -14990.49    335.80966    335.80966    69527.483    69527.483    -1454.903    -1454.903 
   28000    -14815.85    -14815.85   -14989.914   -14989.914    336.73804    336.73804    69466.356    69466.356    314.94357    314.94357 
Loop time of 8.91796 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.688 ns/day, 2.477 hours/ns, 112.133 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5728     | 8.5728     | 8.5728     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059455   | 0.059455   | 0.059455   |   0.0 |  0.67
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26546    | 0.26546    | 0.26546    |   0.0 |  2.98
Other   |            | 0.02016    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316510 ave 316510 max 316510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316510
Ave neighs/atom = 79.1275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
69488.2807161805

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0