# 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 4.063553899526596*${_u_distance}
variable latticeconst_converted equal 4.063553899526596*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0635538995266
Lattice spacing in x,y,z = 4.06355 4.06355 4.06355
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00046587 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67099.3130554549    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67099.3130554549*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67099.3130554549 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11710.611   -11710.611   -11841.467   -11841.467       253.15       253.15    67099.313    67099.313    2083.0238    2083.0238 
    1000    -11563.28    -11563.28   -11697.392   -11697.392    259.44914    259.44914    68410.678    68410.678    201.22652    201.22652 
Loop time of 118.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.730 ns/day, 32.872 hours/ns, 8.450 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.27     | 117.27     | 117.27     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23557    | 0.23557    | 0.23557    |   0.0 |  0.20
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.75505    | 0.75505    | 0.75505    |   0.0 |  0.64
Other   |            | 0.07953    |            |       |  0.07

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11563.28    -11563.28   -11697.392   -11697.392    259.44914    259.44914    68410.678    68410.678    201.22652    201.22652 
    2000   -11580.691   -11580.691   -11709.163   -11709.163    248.53718    248.53718    68252.394    68252.394    1002.1852    1002.1852 
Loop time of 126.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.223 hours/ns, 7.886 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.66     | 125.66     | 125.66     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14783    | 0.14783    | 0.14783    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.86601    | 0.86601    | 0.86601    |   0.0 |  0.68
Other   |            | 0.1295     |            |       |  0.10

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:  418700 ave 418700 max 418700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418700
Ave neighs/atom = 104.675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11580.691   -11580.691   -11709.163   -11709.163    248.53718    248.53718    68252.394    68252.394    1002.1852    1002.1852 
    3000   -11571.975   -11571.975   -11701.269   -11701.269    250.12889    250.12889    68326.009    68326.009    909.25765    909.25765 
Loop time of 125.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.786 hours/ns, 7.985 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.24     | 124.24     | 124.24     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037306   | 0.037306   | 0.037306   |   0.0 |  0.03
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.72972    | 0.72972    | 0.72972    |   0.0 |  0.58
Other   |            | 0.2195     |            |       |  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:  421410 ave 421410 max 421410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421410
Ave neighs/atom = 105.353
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11571.975   -11571.975   -11701.269   -11701.269    250.12889    250.12889    68326.009    68326.009    909.25765    909.25765 
    4000   -11574.979   -11574.979   -11706.075   -11706.075    253.61313    253.61313    68246.822    68246.822    1515.7419    1515.7419 
Loop time of 124.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.668 hours/ns, 8.013 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.86     | 123.86     | 123.86     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21741    | 0.21741    | 0.21741    |   0.0 |  0.17
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.5943     | 0.5943     | 0.5943     |   0.0 |  0.48
Other   |            | 0.1294     |            |       |  0.10

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:  419990 ave 419990 max 419990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419990
Ave neighs/atom = 104.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11574.979   -11574.979   -11706.075   -11706.075    253.61313    253.61313    68246.822    68246.822    1515.7419    1515.7419 
    5000   -11575.047   -11575.047   -11705.971   -11705.971    253.28322    253.28322      68340.7      68340.7    178.10678    178.10678 
Loop time of 131.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.443 hours/ns, 7.622 timesteps/s
20.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.18     | 130.18     | 130.18     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19862    | 0.19862    | 0.19862    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.67765    | 0.67765    | 0.67765    |   0.0 |  0.52
Other   |            | 0.1398     |            |       |  0.11

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:  421536 ave 421536 max 421536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421536
Ave neighs/atom = 105.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.491720352611, Press = -495.58389570784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11575.047   -11575.047   -11705.971   -11705.971    253.28322    253.28322      68340.7      68340.7    178.10678    178.10678 
    6000   -11573.964   -11573.964   -11704.866   -11704.866    253.23864    253.23864    68341.572    68341.572    285.09137    285.09137 
Loop time of 127.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.489 hours/ns, 7.827 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.69     | 126.69     | 126.69     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18383    | 0.18383    | 0.18383    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.7898     | 0.7898     | 0.7898     |   0.0 |  0.62
Other   |            | 0.09956    |            |       |  0.08

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:  419610 ave 419610 max 419610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419610
Ave neighs/atom = 104.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.305731163497, Press = -44.7569158303931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11573.964   -11573.964   -11704.866   -11704.866    253.23864    253.23864    68341.572    68341.572    285.09137    285.09137 
    7000   -11578.017   -11578.017   -11706.157   -11706.157    247.89674    247.89674    68384.948    68384.948   -490.96109   -490.96109 
Loop time of 125.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.829 hours/ns, 7.976 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.29     | 124.29     | 124.29     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22702    | 0.22702    | 0.22702    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.74909    | 0.74909    | 0.74909    |   0.0 |  0.60
Other   |            | 0.1194     |            |       |  0.10

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:  419458 ave 419458 max 419458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419458
Ave neighs/atom = 104.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.039248449933, Press = -18.8493900602183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11578.017   -11578.017   -11706.157   -11706.157    247.89674    247.89674    68384.948    68384.948   -490.96109   -490.96109 
    8000   -11571.802   -11571.802   -11706.388   -11706.388    260.36746    260.36746    68435.921    68435.921   -1179.2099   -1179.2099 
Loop time of 122.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.132 hours/ns, 8.138 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.9      | 121.9      | 121.9      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27737    | 0.27737    | 0.27737    |   0.0 |  0.23
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.5859     | 0.5859     | 0.5859     |   0.0 |  0.48
Other   |            | 0.1085     |            |       |  0.09

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:  418052 ave 418052 max 418052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418052
Ave neighs/atom = 104.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.203943996986, Press = -5.18252094679052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11571.802   -11571.802   -11706.388   -11706.388    260.36746    260.36746    68435.921    68435.921   -1179.2099   -1179.2099 
    9000   -11575.128   -11575.128   -11706.503   -11706.503    254.15468    254.15468    68369.403    68369.403   -290.44567   -290.44567 
Loop time of 122.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.123 hours/ns, 8.141 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.83     | 121.83     | 121.83     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14716    | 0.14716    | 0.14716    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.84795    | 0.84795    | 0.84795    |   0.0 |  0.69
Other   |            | 0.01909    |            |       |  0.02

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:  416700 ave 416700 max 416700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416700
Ave neighs/atom = 104.175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.083192936664, Press = -3.76725609777934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11575.128   -11575.128   -11706.503   -11706.503    254.15468    254.15468    68369.403    68369.403   -290.44567   -290.44567 
   10000   -11575.306   -11575.306   -11704.906   -11704.906    250.71951    250.71951    68372.609    68372.609   -123.99443   -123.99443 
Loop time of 123.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.259 hours/ns, 8.108 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.23     | 122.23     | 122.23     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3473     | 0.3473     | 0.3473     |   0.0 |  0.28
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.69121    | 0.69121    | 0.69121    |   0.0 |  0.56
Other   |            | 0.05939    |            |       |  0.05

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:  418384 ave 418384 max 418384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418384
Ave neighs/atom = 104.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.218203451889, Press = -4.10510056995793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11575.306   -11575.306   -11704.906   -11704.906    250.71951    250.71951    68372.609    68372.609   -123.99443   -123.99443 
   11000   -11575.786   -11575.786   -11705.908   -11705.908     251.7294     251.7294    68356.383    68356.383   -41.656082   -41.656082 
Loop time of 122.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.707 ns/day, 33.968 hours/ns, 8.178 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.5      | 121.5      | 121.5      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17702    | 0.17702    | 0.17702    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.58772    | 0.58772    | 0.58772    |   0.0 |  0.48
Other   |            | 0.01911    |            |       |  0.02

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:  418584 ave 418584 max 418584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418584
Ave neighs/atom = 104.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.132460993701, Press = -1.39676728251261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11575.786   -11575.786   -11705.908   -11705.908     251.7294     251.7294    68356.383    68356.383   -41.656082   -41.656082 
   12000   -11572.593   -11572.593   -11704.924   -11704.924    256.00406    256.00406    68330.297    68330.297    480.99125    480.99125 
Loop time of 121.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.727 hours/ns, 8.236 timesteps/s
22.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.17     | 120.17     | 120.17     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22658    | 0.22658    | 0.22658    |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.98728    | 0.98728    | 0.98728    |   0.0 |  0.81
Other   |            | 0.02958    |            |       |  0.02

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:  418706 ave 418706 max 418706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418706
Ave neighs/atom = 104.677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1874184115, Press = -2.76346211676152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11572.593   -11572.593   -11704.924   -11704.924    256.00406    256.00406    68330.297    68330.297    480.99125    480.99125 
   13000   -11579.634   -11579.634   -11708.827   -11708.827    249.93227    249.93227    68246.727    68246.727    1145.5334    1145.5334 
Loop time of 116.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.428 hours/ns, 8.566 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.66     | 115.66     | 115.66     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19734    | 0.19734    | 0.19734    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.75933    | 0.75933    | 0.75933    |   0.0 |  0.65
Other   |            | 0.1294     |            |       |  0.11

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:  419856 ave 419856 max 419856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419856
Ave neighs/atom = 104.964
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.130979675493, Press = -0.838779874018951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11579.634   -11579.634   -11708.827   -11708.827    249.93227    249.93227    68246.727    68246.727    1145.5334    1145.5334 
   14000   -11574.434   -11574.434   -11706.141   -11706.141    254.79686    254.79686    68278.573    68278.573    1034.0818    1034.0818 
Loop time of 111.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.080 hours/ns, 8.937 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.07     | 111.07     | 111.07     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13524    | 0.13524    | 0.13524    |   0.0 |  0.12
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.66793    | 0.66793    | 0.66793    |   0.0 |  0.60
Other   |            | 0.01926    |            |       |  0.02

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:  421294 ave 421294 max 421294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421294
Ave neighs/atom = 105.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.038576811811, Press = -2.86329312322634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11574.434   -11574.434   -11706.141   -11706.141    254.79686    254.79686    68278.573    68278.573    1034.0818    1034.0818 
   15000    -11577.67    -11577.67   -11706.768   -11706.768    249.74755    249.74755    68296.725    68296.725     682.1785     682.1785 
Loop time of 109.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.544 hours/ns, 9.094 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.02     | 109.02     | 109.02     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18719    | 0.18719    | 0.18719    |   0.0 |  0.17
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.64042    | 0.64042    | 0.64042    |   0.0 |  0.58
Other   |            | 0.1092     |            |       |  0.10

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:  421218 ave 421218 max 421218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421218
Ave neighs/atom = 105.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.033269988292, Press = -0.239396536711715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -11577.67    -11577.67   -11706.768   -11706.768    249.74755    249.74755    68296.725    68296.725     682.1785     682.1785 
   16000   -11571.323   -11571.323   -11704.144   -11704.144    256.95001    256.95001    68339.004    68339.004    394.13013    394.13013 
Loop time of 109.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.354 hours/ns, 9.151 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.49     | 108.49     | 108.49     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24779    | 0.24779    | 0.24779    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48147    | 0.48147    | 0.48147    |   0.0 |  0.44
Other   |            | 0.04952    |            |       |  0.05

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:  420718 ave 420718 max 420718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420718
Ave neighs/atom = 105.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098508666166, Press = -1.35107710854524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11571.323   -11571.323   -11704.144   -11704.144    256.95001    256.95001    68339.004    68339.004    394.13013    394.13013 
   17000    -11573.71    -11573.71   -11707.276   -11707.276    258.39275    258.39275    68364.996    68364.996    -308.3269    -308.3269 
Loop time of 107.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.727 hours/ns, 9.344 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.22     | 106.22     | 106.22     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12697    | 0.12697    | 0.12697    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.60894    | 0.60894    | 0.60894    |   0.0 |  0.57
Other   |            | 0.05935    |            |       |  0.06

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:  419288 ave 419288 max 419288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419288
Ave neighs/atom = 104.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.101658449702, Press = -3.31060456528321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11573.71    -11573.71   -11707.276   -11707.276    258.39275    258.39275    68364.996    68364.996    -308.3269    -308.3269 
   18000   -11574.557   -11574.557       -11704       -11704    250.41574    250.41574    68429.173    68429.173   -874.21821   -874.21821 
Loop time of 106.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.627 hours/ns, 9.376 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.69     | 105.69     | 105.69     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20738    | 0.20738    | 0.20738    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.61924    | 0.61924    | 0.61924    |   0.0 |  0.58
Other   |            | 0.1394     |            |       |  0.13

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:  418972 ave 418972 max 418972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418972
Ave neighs/atom = 104.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.165565527601, Press = -4.91900618331715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11574.557   -11574.557       -11704       -11704    250.41574    250.41574    68429.173    68429.173   -874.21821   -874.21821 
   19000   -11579.127   -11579.127   -11708.585   -11708.585    250.44555    250.44555    68320.008    68320.008    136.92779    136.92779 
Loop time of 106.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.479 hours/ns, 9.423 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.27     | 105.27     | 105.27     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18682    | 0.18682    | 0.18682    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55786    | 0.55786    | 0.55786    |   0.0 |  0.53
Other   |            | 0.1092     |            |       |  0.10

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:  417244 ave 417244 max 417244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417244
Ave neighs/atom = 104.311
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.047331807639, Press = -3.5865940856383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11579.127   -11579.127   -11708.585   -11708.585    250.44555    250.44555    68320.008    68320.008    136.92779    136.92779 
   20000   -11573.178   -11573.178   -11704.444   -11704.444    253.94352    253.94352    68383.587    68383.587   -271.48536   -271.48536 
Loop time of 106.266 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.518 hours/ns, 9.410 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.33     | 105.33     | 105.33     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23718    | 0.23718    | 0.23718    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.55788    | 0.55788    | 0.55788    |   0.0 |  0.52
Other   |            | 0.1393     |            |       |  0.13

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:  419528 ave 419528 max 419528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419528
Ave neighs/atom = 104.882
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.942470474754, Press = -1.66338531645426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11573.178   -11573.178   -11704.444   -11704.444    253.94352    253.94352    68383.587    68383.587   -271.48536   -271.48536 
   21000   -11577.731   -11577.731   -11705.781   -11705.781    247.72048    247.72048    68371.836    68371.836   -317.41047   -317.41047 
Loop time of 106.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.584 hours/ns, 9.389 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.73     | 105.73     | 105.73     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12722    | 0.12722    | 0.12722    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48866    | 0.48866    | 0.48866    |   0.0 |  0.46
Other   |            | 0.1595     |            |       |  0.15

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:  418382 ave 418382 max 418382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418382
Ave neighs/atom = 104.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.923697561843, Press = -2.85635843290823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11577.731   -11577.731   -11705.781   -11705.781    247.72048    247.72048    68371.836    68371.836   -317.41047   -317.41047 
   22000   -11576.741   -11576.741   -11706.181   -11706.181    250.40995    250.40995    68357.872    68357.872   -112.24838   -112.24838 
Loop time of 104.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.920 hours/ns, 9.605 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.43     | 103.43     | 103.43     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036907   | 0.036907   | 0.036907   |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.62945    | 0.62945    | 0.62945    |   0.0 |  0.60
Other   |            | 0.01923    |            |       |  0.02

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:  418868 ave 418868 max 418868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418868
Ave neighs/atom = 104.717
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.898769210259, Press = -0.0981930837696144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11576.741   -11576.741   -11706.181   -11706.181    250.40995    250.40995    68357.872    68357.872   -112.24838   -112.24838 
   23000   -11574.417   -11574.417   -11705.751   -11705.751    254.07513    254.07513    68295.451    68295.451     848.5861     848.5861 
Loop time of 102.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.446 hours/ns, 9.765 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.66     | 101.66     | 101.66     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096666   | 0.096666   | 0.096666   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54826    | 0.54826    | 0.54826    |   0.0 |  0.54
Other   |            | 0.09929    |            |       |  0.10

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:  418560 ave 418560 max 418560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418560
Ave neighs/atom = 104.64
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 = 252.887085194243, Press = 1.55473582828473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11574.417   -11574.417   -11705.751   -11705.751    254.07513    254.07513    68295.451    68295.451     848.5861     848.5861 
   24000   -11571.335   -11571.335   -11703.595   -11703.595    255.86745    255.86745    68369.921    68369.921    30.014994    30.014994 
Loop time of 102.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.846 ns/day, 28.381 hours/ns, 9.787 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.33     | 101.33     | 101.33     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12725    | 0.12725    | 0.12725    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.70072    | 0.70072    | 0.70072    |   0.0 |  0.69
Other   |            | 0.0194     |            |       |  0.02

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:  420580 ave 420580 max 420580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420580
Ave neighs/atom = 105.145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.992856046929, Press = -1.29345388328608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11571.335   -11571.335   -11703.595   -11703.595    255.86745    255.86745    68369.921    68369.921    30.014994    30.014994 
   25000   -11577.256   -11577.256   -11706.843   -11706.843    250.69417    250.69417    68390.549    68390.549   -684.99636   -684.99636 
Loop time of 101.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.063 hours/ns, 9.898 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.17     | 100.17     | 100.17     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12736    | 0.12736    | 0.12736    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.70916    | 0.70916    | 0.70916    |   0.0 |  0.70
Other   |            | 0.01922    |            |       |  0.02

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:  418864 ave 418864 max 418864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418864
Ave neighs/atom = 104.716
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.007734254006, Press = -1.4021237116504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11577.256   -11577.256   -11706.843   -11706.843    250.69417    250.69417    68390.549    68390.549   -684.99636   -684.99636 
   26000   -11570.942   -11570.942   -11703.176   -11703.176     255.8165     255.8165    68387.404    68387.404   -98.536021   -98.536021 
Loop time of 101.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.849 ns/day, 28.256 hours/ns, 9.831 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.86     | 100.86     | 100.86     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20746    | 0.20746    | 0.20746    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55887    | 0.55887    | 0.55887    |   0.0 |  0.55
Other   |            | 0.09935    |            |       |  0.10

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:  417974 ave 417974 max 417974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417974
Ave neighs/atom = 104.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057626802143, Press = -1.16948503810387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11570.942   -11570.942   -11703.176   -11703.176     255.8165     255.8165    68387.404    68387.404   -98.536021   -98.536021 
   27000   -11572.551   -11572.551   -11705.681   -11705.681    257.54817    257.54817    68433.592    68433.592   -1095.3933   -1095.3933 
Loop time of 100.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.037 hours/ns, 9.908 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.25     | 100.25     | 100.25     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16104    | 0.16104    | 0.16104    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43855    | 0.43855    | 0.43855    |   0.0 |  0.43
Other   |            | 0.07936    |            |       |  0.08

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:  418372 ave 418372 max 418372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418372
Ave neighs/atom = 104.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.051478330135, Press = -0.972243515176665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11572.551   -11572.551   -11705.681   -11705.681    257.54817    257.54817    68433.592    68433.592   -1095.3933   -1095.3933 
   28000   -11577.976   -11577.976   -11709.547   -11709.547    254.53386    254.53386    68415.678    68415.678   -1274.9742   -1274.9742 
Loop time of 101.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.850 ns/day, 28.224 hours/ns, 9.842 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.92     | 100.92     | 100.92     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06654    | 0.06654    | 0.06654    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53791    | 0.53791    | 0.53791    |   0.0 |  0.53
Other   |            | 0.07912    |            |       |  0.08

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:  416952 ave 416952 max 416952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416952
Ave neighs/atom = 104.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.009612240024, Press = -2.74499405093141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11577.976   -11577.976   -11709.547   -11709.547    254.53386    254.53386    68415.678    68415.678   -1274.9742   -1274.9742 
   29000   -11569.281   -11569.281   -11701.384   -11701.384    255.56247    255.56247    68504.137    68504.137   -1583.7982   -1583.7982 
Loop time of 102.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.428 hours/ns, 9.771 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.28     | 101.28     | 101.28     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20771    | 0.20771    | 0.20771    |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.8012     | 0.8012     | 0.8012     |   0.0 |  0.78
Other   |            | 0.04941    |            |       |  0.05

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:  416998 ave 416998 max 416998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416998
Ave neighs/atom = 104.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.056957899199, Press = -0.86388144214505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11569.281   -11569.281   -11701.384   -11701.384    255.56247    255.56247    68504.137    68504.137   -1583.7982   -1583.7982 
   30000   -11578.311   -11578.311   -11706.365   -11706.365    247.73029    247.73029     68387.95     68387.95   -585.87241   -585.87241 
Loop time of 110.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.778 hours/ns, 9.025 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110        | 110        | 110        |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21703    | 0.21703    | 0.21703    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4678     | 0.4678     | 0.4678     |   0.0 |  0.42
Other   |            | 0.1192     |            |       |  0.11

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:  415438 ave 415438 max 415438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415438
Ave neighs/atom = 103.859
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.07187915358, Press = -0.449245182073534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11578.311   -11578.311   -11706.365   -11706.365    247.73029    247.73029     68387.95     68387.95   -585.87241   -585.87241 
   31000   -11573.905   -11573.905   -11705.126   -11705.126    253.85709    253.85709    68419.889    68419.889   -841.67004   -841.67004 
Loop time of 114.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.706 hours/ns, 8.761 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.38     | 113.38     | 113.38     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10697    | 0.10697    | 0.10697    |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.62974    | 0.62974    | 0.62974    |   0.0 |  0.55
Other   |            | 0.01918    |            |       |  0.02

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:  418288 ave 418288 max 418288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418288
Ave neighs/atom = 104.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68354.825892245

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0