# 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 4.08964262008667*${_u_distance}
variable latticeconst_converted equal 4.08964262008667*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08964262008667
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000337839 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 EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005
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 68399.9957062992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9957062992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9957062992 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11269.142   -11269.142   -11399.998   -11399.998       253.15       253.15    68399.996    68399.996    2043.4259    2043.4259 
    1000   -11121.768   -11121.768   -11257.799   -11257.799    263.16283    263.16283    69632.902    69632.902    1102.8859    1102.8859 
Loop time of 30.9038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.584 hours/ns, 32.358 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.283     | 30.283     | 30.283     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11122    | 0.11122    | 0.11122    |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44837    | 0.44837    | 0.44837    |   0.0 |  1.45
Other   |            | 0.06109    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11121.768   -11121.768   -11257.799   -11257.799    263.16283    263.16283    69632.902    69632.902    1102.8859    1102.8859 
    2000   -11138.994   -11138.994   -11267.657   -11267.657    248.90649    248.90649    69612.412    69612.412     104.4883     104.4883 
Loop time of 31.7459 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.205     | 31.205     | 31.205     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1314     | 0.1314     | 0.1314     |   0.0 |  0.41
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34853    | 0.34853    | 0.34853    |   0.0 |  1.10
Other   |            | 0.06142    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  562510 ave 562510 max 562510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562510
Ave neighs/atom = 140.627
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11138.994   -11138.994   -11267.657   -11267.657    248.90649    248.90649    69612.412    69612.412     104.4883     104.4883 
    3000   -11128.646   -11128.646    -11259.69    -11259.69    253.51376    253.51376    69677.155    69677.155    60.709008    60.709008 
Loop time of 31.9769 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.882 hours/ns, 31.273 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.366     | 31.366     | 31.366     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17222    | 0.17222    | 0.17222    |   0.0 |  0.54
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41685    | 0.41685    | 0.41685    |   0.0 |  1.30
Other   |            | 0.02137    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561782 ave 561782 max 561782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561782
Ave neighs/atom = 140.446
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11128.646   -11128.646    -11259.69    -11259.69    253.51376    253.51376    69677.155    69677.155    60.709008    60.709008 
    4000   -11136.886   -11136.886   -11268.407   -11268.407    254.43671    254.43671    69677.972    69677.972   -897.60366   -897.60366 
Loop time of 31.7936 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.718 ns/day, 8.832 hours/ns, 31.453 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.291     | 31.291     | 31.291     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15149    | 0.15149    | 0.15149    |   0.0 |  0.48
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32937    | 0.32937    | 0.32937    |   0.0 |  1.04
Other   |            | 0.02119    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  561720 ave 561720 max 561720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561720
Ave neighs/atom = 140.43
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11136.886   -11136.886   -11268.407   -11268.407    254.43671    254.43671    69677.972    69677.972   -897.60366   -897.60366 
    5000   -11128.553   -11128.553   -11261.681   -11261.681    257.54446    257.54446    69692.112    69692.112   -321.91032   -321.91032 
Loop time of 30.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.793 ns/day, 8.594 hours/ns, 32.324 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.408     | 30.408     | 30.408     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091098   | 0.091098   | 0.091098   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41679    | 0.41679    | 0.41679    |   0.0 |  1.35
Other   |            | 0.02104    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561538 ave 561538 max 561538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561538
Ave neighs/atom = 140.385
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 = 255.912224556716, Press = -38.2108147325996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11128.553   -11128.553   -11261.681   -11261.681    257.54446    257.54446    69692.112    69692.112   -321.91032   -321.91032 
    6000   -11136.671   -11136.671   -11266.399   -11266.399    250.96675    250.96675     69585.08     69585.08    604.69901    604.69901 
Loop time of 30.1226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.868 ns/day, 8.367 hours/ns, 33.198 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.408     | 29.408     | 29.408     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2015     | 0.2015     | 0.2015     |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43236    | 0.43236    | 0.43236    |   0.0 |  1.44
Other   |            | 0.08117    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  561706 ave 561706 max 561706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561706
Ave neighs/atom = 140.427
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 = 253.674395058023, Press = -16.9737757716087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11136.671   -11136.671   -11266.399   -11266.399    250.96675    250.96675     69585.08     69585.08    604.69901    604.69901 
    7000   -11129.427   -11129.427   -11263.601   -11263.601    259.56935    259.56935     69596.24     69596.24     913.8197     913.8197 
Loop time of 29.4432 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.934 ns/day, 8.179 hours/ns, 33.964 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.894     | 28.894     | 28.894     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18552    | 0.18552    | 0.18552    |   0.0 |  0.63
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32228    | 0.32228    | 0.32228    |   0.0 |  1.09
Other   |            | 0.04091    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561840 ave 561840 max 561840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561840
Ave neighs/atom = 140.46
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 = 253.308276111958, Press = 0.650068897695516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11129.427   -11129.427   -11263.601   -11263.601    259.56935    259.56935     69596.24     69596.24     913.8197     913.8197 
    8000   -11134.546   -11134.546   -11265.724   -11265.724    253.77302    253.77302    69582.932    69582.932    832.45985    832.45985 
Loop time of 29.5221 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.927 ns/day, 8.201 hours/ns, 33.873 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.889     | 28.889     | 28.889     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11136    | 0.11136    | 0.11136    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47089    | 0.47089    | 0.47089    |   0.0 |  1.60
Other   |            | 0.05115    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  562070 ave 562070 max 562070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562070
Ave neighs/atom = 140.518
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 = 253.456926869971, Press = 4.18192333561642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11134.546   -11134.546   -11265.724   -11265.724    253.77302    253.77302    69582.932    69582.932    832.45985    832.45985 
    9000   -11131.898   -11131.898   -11265.611   -11265.611    258.67649    258.67649    69568.236    69568.236    1018.5214    1018.5214 
Loop time of 30.7401 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.811 ns/day, 8.539 hours/ns, 32.531 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.185     | 30.185     | 30.185     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091512   | 0.091512   | 0.091512   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38244    | 0.38244    | 0.38244    |   0.0 |  1.24
Other   |            | 0.08114    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  561810 ave 561810 max 561810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561810
Ave neighs/atom = 140.452
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 = 253.474860404116, Press = -3.07880494434539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11131.898   -11131.898   -11265.611   -11265.611    258.67649    258.67649    69568.236    69568.236    1018.5214    1018.5214 
   10000   -11133.298   -11133.298   -11263.513   -11263.513    251.91088    251.91088    69635.849    69635.849    222.87063    222.87063 
Loop time of 30.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.808 ns/day, 8.547 hours/ns, 32.499 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.294     | 30.294     | 30.294     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071231   | 0.071231   | 0.071231   |   0.0 |  0.23
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.32312    | 0.32312    | 0.32312    |   0.0 |  1.05
Other   |            | 0.08121    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  561848 ave 561848 max 561848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561848
Ave neighs/atom = 140.462
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 = 253.230377580572, Press = 2.29644337316816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11133.298   -11133.298   -11263.513   -11263.513    251.91088    251.91088    69635.849    69635.849    222.87063    222.87063 
   11000    -11131.77    -11131.77    -11262.21    -11262.21    252.34467    252.34467    69658.076    69658.076    39.642857    39.642857 
Loop time of 30.6212 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.822 ns/day, 8.506 hours/ns, 32.657 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.073     | 30.073     | 30.073     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091771   | 0.091771   | 0.091771   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43479    | 0.43479    | 0.43479    |   0.0 |  1.42
Other   |            | 0.02165    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561590 ave 561590 max 561590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561590
Ave neighs/atom = 140.398
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 = 253.32923772257, Press = 0.807420504660512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11131.77    -11131.77    -11262.21    -11262.21    252.34467    252.34467    69658.076    69658.076    39.642857    39.642857 
   12000   -11137.857   -11137.857   -11265.484   -11265.484    246.90367    246.90367    69616.015    69616.015    227.81457    227.81457 
Loop time of 30.9501 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.792 ns/day, 8.597 hours/ns, 32.310 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.455     | 30.455     | 30.455     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091364   | 0.091364   | 0.091364   |   0.0 |  0.30
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36251    | 0.36251    | 0.36251    |   0.0 |  1.17
Other   |            | 0.04116    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  561798 ave 561798 max 561798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561798
Ave neighs/atom = 140.45
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 = 253.117525769659, Press = -1.52509411204601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11137.857   -11137.857   -11265.484   -11265.484    246.90367    246.90367    69616.015    69616.015    227.81457    227.81457 
   13000   -11131.876   -11131.876   -11262.646   -11262.646    252.98319    252.98319    69638.456    69638.456    321.63108    321.63108 
Loop time of 29.8273 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.897 ns/day, 8.285 hours/ns, 33.526 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.434     | 29.434     | 29.434     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061829   | 0.061829   | 0.061829   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25016    | 0.25016    | 0.25016    |   0.0 |  0.84
Other   |            | 0.0814     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  561902 ave 561902 max 561902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561902
Ave neighs/atom = 140.476
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 = 252.943307268872, Press = -3.80320877010949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11131.876   -11131.876   -11262.646   -11262.646    252.98319    252.98319    69638.456    69638.456    321.63108    321.63108 
   14000    -11133.54    -11133.54   -11263.986   -11263.986     252.3563     252.3563    69568.731    69568.731    1202.3829    1202.3829 
Loop time of 30.4855 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.834 ns/day, 8.468 hours/ns, 32.802 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.827     | 29.827     | 29.827     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49431    | 0.49431    | 0.49431    |   0.0 |  1.62
Other   |            | 0.04127    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  561888 ave 561888 max 561888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561888
Ave neighs/atom = 140.472
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 = 253.108209924823, Press = 0.878835128386604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -11133.54    -11133.54   -11263.986   -11263.986     252.3563     252.3563    69568.731    69568.731    1202.3829    1202.3829 
   15000   -11133.262   -11133.262   -11262.649   -11262.649    250.30865    250.30865    69647.633    69647.633    202.98754    202.98754 
Loop time of 30.2622 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.855 ns/day, 8.406 hours/ns, 33.044 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.647     | 29.647     | 29.647     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17143    | 0.17143    | 0.17143    |   0.0 |  0.57
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42307    | 0.42307    | 0.42307    |   0.0 |  1.40
Other   |            | 0.02109    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  562050 ave 562050 max 562050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562050
Ave neighs/atom = 140.512
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 = 253.114824958708, Press = 1.77649390749254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11133.262   -11133.262   -11262.649   -11262.649    250.30865    250.30865    69647.633    69647.633    202.98754    202.98754 
   16000   -11130.138   -11130.138    -11263.94    -11263.94    258.84804    258.84804    69711.964    69711.964   -822.93497   -822.93497 
Loop time of 29.7441 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.262 hours/ns, 33.620 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.168     | 29.168     | 29.168     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19146    | 0.19146    | 0.19146    |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36293    | 0.36293    | 0.36293    |   0.0 |  1.22
Other   |            | 0.02126    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  561778 ave 561778 max 561778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561778
Ave neighs/atom = 140.445
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 = 253.115738494628, Press = 0.889329411382281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11130.138   -11130.138    -11263.94    -11263.94    258.84804    258.84804    69711.964    69711.964   -822.93497   -822.93497 
   17000   -11139.473   -11139.473   -11265.984   -11265.984    244.74333    244.74333    69636.314    69636.314   -56.307018   -56.307018 
Loop time of 30.1803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.863 ns/day, 8.383 hours/ns, 33.134 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.404     | 29.404     | 29.404     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1312     | 0.1312     | 0.1312     |   0.0 |  0.43
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.60332    | 0.60332    | 0.60332    |   0.0 |  2.00
Other   |            | 0.04129    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  561528 ave 561528 max 561528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561528
Ave neighs/atom = 140.382
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 = 253.072730164623, Press = -0.632024117862796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11139.473   -11139.473   -11265.984   -11265.984    244.74333    244.74333    69636.314    69636.314   -56.307018   -56.307018 
   18000    -11130.12    -11130.12   -11261.221   -11261.221    253.62427    253.62427    69651.331    69651.331    317.20863    317.20863 
Loop time of 29.847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.895 ns/day, 8.291 hours/ns, 33.504 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.328     | 29.328     | 29.328     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13129    | 0.13129    | 0.13129    |   0.0 |  0.44
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.32592    | 0.32592    | 0.32592    |   0.0 |  1.09
Other   |            | 0.06144    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  561980 ave 561980 max 561980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561980
Ave neighs/atom = 140.495
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 = 253.058351177245, Press = 1.16916185575217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -11130.12    -11130.12   -11261.221   -11261.221    253.62427    253.62427    69651.331    69651.331    317.20863    317.20863 
   19000       -11134       -11134   -11263.304   -11263.304    250.14715    250.14715    69671.643    69671.643   -277.37959   -277.37959 
Loop time of 29.5637 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.212 hours/ns, 33.825 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.888     | 28.888     | 28.888     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44272    | 0.44272    | 0.44272    |   0.0 |  1.50
Other   |            | 0.08202    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561900 ave 561900 max 561900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561900
Ave neighs/atom = 140.475
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 = 253.079319728561, Press = 2.2544202489191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000       -11134       -11134   -11263.304   -11263.304    250.14715    250.14715    69671.643    69671.643   -277.37959   -277.37959 
   20000   -11137.464   -11137.464   -11268.198   -11268.198    252.91436    252.91436    69689.852    69689.852   -1019.9305   -1019.9305 
Loop time of 30.3119 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.850 ns/day, 8.420 hours/ns, 32.990 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.606     | 29.606     | 29.606     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14175    | 0.14175    | 0.14175    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5228     | 0.5228     | 0.5228     |   0.0 |  1.72
Other   |            | 0.04103    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  561788 ave 561788 max 561788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561788
Ave neighs/atom = 140.447
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
69649.4396275655

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0