# 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 4.073291137814522*${_u_distance}
variable latticeconst_converted equal 4.073291137814522*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07329113781452
Lattice spacing in x,y,z = 4.07329 4.07329 4.07329
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7329 40.7329 40.7329)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000509024 secs

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

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


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 67582.8273956904    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*1*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67582.8273956904*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67582.8273956904 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.3491
  ghost atom cutoff = 12.3491
  binsize = 6.17455, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.3491
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11854.884   -11854.884   -12016.754   -12016.754       313.15       313.15    67582.827    67582.827    2558.2767    2558.2767 
    1000     -11679.9     -11679.9   -11846.163   -11846.163    321.64733    321.64733    68454.318    68454.318   -1175.0573   -1175.0573 
Loop time of 38.4898 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.692 hours/ns, 25.981 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.201     | 38.201     | 38.201     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089202   | 0.089202   | 0.089202   |   0.0 |  0.23
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17489    | 0.17489    | 0.17489    |   0.0 |  0.45
Other   |            | 0.02473    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  1.832e+06 ave 1.832e+06 max 1.832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832000
Ave neighs/atom = 458
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -11679.9     -11679.9   -11846.163   -11846.163    321.64733    321.64733    68454.318    68454.318   -1175.0573   -1175.0573 
    2000   -11694.459   -11694.459    -11857.58    -11857.58    315.56878    315.56878    68322.525    68322.525    122.05531    122.05531 
Loop time of 35.3736 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.826 hours/ns, 28.270 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.11      | 35.11      | 35.11      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079648   | 0.079648   | 0.079648   |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.16116    | 0.16116    | 0.16116    |   0.0 |  0.46
Other   |            | 0.02229    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13408 ave 13408 max 13408 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:  1.80572e+06 ave 1.80572e+06 max 1.80572e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1805722
Ave neighs/atom = 451.43
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11694.459   -11694.459    -11857.58    -11857.58    315.56878    315.56878    68322.525    68322.525    122.05531    122.05531 
    3000    -11688.19    -11688.19   -11852.027   -11852.027    316.95405    316.95405    68359.036    68359.036   -114.49147   -114.49147 
Loop time of 39.4094 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.192 ns/day, 10.947 hours/ns, 25.375 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.126     | 39.126     | 39.126     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086674   | 0.086674   | 0.086674   |   0.0 |  0.22
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.17287    | 0.17287    | 0.17287    |   0.0 |  0.44
Other   |            | 0.02399    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13509 ave 13509 max 13509 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:  1.80966e+06 ave 1.80966e+06 max 1.80966e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809660
Ave neighs/atom = 452.415
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -11688.19    -11688.19   -11852.027   -11852.027    316.95405    316.95405    68359.036    68359.036   -114.49147   -114.49147 
    4000   -11688.554   -11688.554    -11848.82    -11848.82    310.04538    310.04538    68403.028    68403.028   -677.95911   -677.95911 
Loop time of 90.7203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.952 ns/day, 25.200 hours/ns, 11.023 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.04      | 90.04      | 90.04      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15247    | 0.15247    | 0.15247    |   0.0 |  0.17
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.45481    | 0.45481    | 0.45481    |   0.0 |  0.50
Other   |            | 0.07299    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13507 ave 13507 max 13507 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:  1.80813e+06 ave 1.80813e+06 max 1.80813e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808130
Ave neighs/atom = 452.033
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11688.554   -11688.554    -11848.82    -11848.82    310.04538    310.04538    68403.028    68403.028   -677.95911   -677.95911 
    5000   -11692.807   -11692.807   -11852.669   -11852.669    309.26347    309.26347      68266.1      68266.1    1175.5896    1175.5896 
Loop time of 92.6838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.932 ns/day, 25.745 hours/ns, 10.789 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.062     | 92.062     | 92.062     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21618    | 0.21618    | 0.21618    |   0.0 |  0.23
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.37415    | 0.37415    | 0.37415    |   0.0 |  0.40
Other   |            | 0.03111    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13477 ave 13477 max 13477 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:  1.80724e+06 ave 1.80724e+06 max 1.80724e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1807240
Ave neighs/atom = 451.81
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 = 310.639620356872, Press = -48.2887930002476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11692.807   -11692.807   -11852.669   -11852.669    309.26347    309.26347      68266.1      68266.1    1175.5896    1175.5896 
    6000   -11688.821   -11688.821   -11851.512   -11851.512    314.73758    314.73758    68431.195    68431.195   -1169.7707   -1169.7707 
Loop time of 83.8112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.031 ns/day, 23.281 hours/ns, 11.932 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.232     | 83.232     | 83.232     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17377    | 0.17377    | 0.17377    |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.37438    | 0.37438    | 0.37438    |   0.0 |  0.45
Other   |            | 0.03084    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13566 ave 13566 max 13566 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:  1.81082e+06 ave 1.81082e+06 max 1.81082e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810816
Ave neighs/atom = 452.704
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.35631538823, Press = 6.53665599143443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11688.821   -11688.821   -11851.512   -11851.512    314.73758    314.73758    68431.195    68431.195   -1169.7707   -1169.7707 
    7000   -11689.551   -11689.551   -11852.512   -11852.512    315.25937    315.25937      68290.4      68290.4    888.55559    888.55559 
Loop time of 119.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.099 hours/ns, 8.392 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.25     | 118.25     | 118.25     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29731    | 0.29731    | 0.29731    |   0.0 |  0.25
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.55634    | 0.55634    | 0.55634    |   0.0 |  0.47
Other   |            | 0.05563    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13532 ave 13532 max 13532 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:  1.80678e+06 ave 1.80678e+06 max 1.80678e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1806784
Ave neighs/atom = 451.696
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.916576893979, Press = -8.95723504800902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11689.551   -11689.551   -11852.512   -11852.512    315.25937    315.25937      68290.4      68290.4    888.55559    888.55559 
    8000   -11688.969   -11688.969    -11851.14    -11851.14    313.73166    313.73166    68394.565    68394.565   -615.24057   -615.24057 
Loop time of 109.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.316 hours/ns, 9.163 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.26     | 108.26     | 108.26     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24615    | 0.24615    | 0.24615    |   0.0 |  0.23
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.56995    | 0.56995    | 0.56995    |   0.0 |  0.52
Other   |            | 0.06478    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13573 ave 13573 max 13573 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:  1.80982e+06 ave 1.80982e+06 max 1.80982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809816
Ave neighs/atom = 452.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.97046437947, Press = 3.33022866145972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11688.969   -11688.969    -11851.14    -11851.14    313.73166    313.73166    68394.565    68394.565   -615.24057   -615.24057 
    9000   -11691.049   -11691.049   -11852.045   -11852.045    311.45765    311.45765    68341.409    68341.409    105.25176    105.25176 
Loop time of 108.83 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.231 hours/ns, 9.189 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108        | 108        | 108        |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23415    | 0.23415    | 0.23415    |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48465    | 0.48465    | 0.48465    |   0.0 |  0.45
Other   |            | 0.1151     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13441 ave 13441 max 13441 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:  1.80739e+06 ave 1.80739e+06 max 1.80739e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1807390
Ave neighs/atom = 451.848
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.916105219293, Press = -1.39617805358596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11691.049   -11691.049   -11852.045   -11852.045    311.45765    311.45765    68341.409    68341.409    105.25176    105.25176 
   10000   -11688.189   -11688.189   -11851.522   -11851.522    315.97872    315.97872    68360.397    68360.397   -101.70964   -101.70964 
Loop time of 111.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.901 hours/ns, 8.989 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.46     | 110.46     | 110.46     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22725    | 0.22725    | 0.22725    |   0.0 |  0.20
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44171    | 0.44171    | 0.44171    |   0.0 |  0.40
Other   |            | 0.1142     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13481 ave 13481 max 13481 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:  1.80844e+06 ave 1.80844e+06 max 1.80844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808436
Ave neighs/atom = 452.109
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.908608649679, Press = -3.44672243248269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11688.189   -11688.189   -11851.522   -11851.522    315.97872    315.97872    68360.397    68360.397   -101.70964   -101.70964 
   11000   -11693.171   -11693.171   -11854.929   -11854.929     312.9328     312.9328    68351.086    68351.086   -170.44313   -170.44313 
Loop time of 110.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.663 hours/ns, 9.059 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.62     | 109.62     | 109.62     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20451    | 0.20451    | 0.20451    |   0.0 |  0.19
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.502      | 0.502      | 0.502      |   0.0 |  0.45
Other   |            | 0.0628     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13482 ave 13482 max 13482 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:  1.80821e+06 ave 1.80821e+06 max 1.80821e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808206
Ave neighs/atom = 452.051
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.753076874539, Press = 5.5023483164694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11693.171   -11693.171   -11854.929   -11854.929     312.9328     312.9328    68351.086    68351.086   -170.44313   -170.44313 
   12000   -11687.289   -11687.289    -11850.98    -11850.98    316.67071    316.67071    68369.512    68369.512    -179.9623    -179.9623 
Loop time of 102.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.845 ns/day, 28.408 hours/ns, 9.778 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.51     | 101.51     | 101.51     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2169     | 0.2169     | 0.2169     |   0.0 |  0.21
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.48196    | 0.48196    | 0.48196    |   0.0 |  0.47
Other   |            | 0.06082    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13529 ave 13529 max 13529 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:  1.80884e+06 ave 1.80884e+06 max 1.80884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808844
Ave neighs/atom = 452.211
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.829048945709, Press = -8.61122526441526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11687.289   -11687.289    -11850.98    -11850.98    316.67071    316.67071    68369.512    68369.512    -179.9623    -179.9623 
   13000   -11691.031   -11691.031   -11851.716   -11851.716    310.85503    310.85503    68331.127    68331.127    300.11211    300.11211 
Loop time of 96.8404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.900 hours/ns, 10.326 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.114     | 96.114     | 96.114     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24829    | 0.24829    | 0.24829    |   0.0 |  0.26
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.41582    | 0.41582    | 0.41582    |   0.0 |  0.43
Other   |            | 0.06268    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13578 ave 13578 max 13578 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:  1.80812e+06 ave 1.80812e+06 max 1.80812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808118
Ave neighs/atom = 452.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.865853411671, Press = 2.96738001383139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11691.031   -11691.031   -11851.716   -11851.716    310.85503    310.85503    68331.127    68331.127    300.11211    300.11211 
   14000     -11686.5     -11686.5   -11849.827   -11849.827    315.96787    315.96787    68364.963    68364.963   -59.767579   -59.767579 
Loop time of 101.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.155 hours/ns, 9.866 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.68     | 100.68     | 100.68     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17437    | 0.17437    | 0.17437    |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.4463     | 0.4463     | 0.4463     |   0.0 |  0.44
Other   |            | 0.06147    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13623 ave 13623 max 13623 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:  1.8095e+06 ave 1.8095e+06 max 1.8095e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809498
Ave neighs/atom = 452.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.981467138565, Press = -3.83140302247579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -11686.5     -11686.5   -11849.827   -11849.827    315.96787    315.96787    68364.963    68364.963   -59.767579   -59.767579 
   15000   -11692.025   -11692.025   -11853.491   -11853.491    312.36849    312.36849    68336.755    68336.755    121.96053    121.96053 
Loop time of 112.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.178 hours/ns, 8.909 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.56     | 111.56     | 111.56     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23343    | 0.23343    | 0.23343    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37592    | 0.37592    | 0.37592    |   0.0 |  0.33
Other   |            | 0.06969    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13543 ave 13543 max 13543 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:  1.80846e+06 ave 1.80846e+06 max 1.80846e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808464
Ave neighs/atom = 452.116
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930559731941, Press = 0.583767536339692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11692.025   -11692.025   -11853.491   -11853.491    312.36849    312.36849    68336.755    68336.755    121.96053    121.96053 
   16000   -11692.007   -11692.007   -11854.223   -11854.223    313.81668    313.81668    68341.677    68341.677      14.7495      14.7495 
Loop time of 97.9326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.203 hours/ns, 10.211 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.22      | 97.22      | 97.22      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19319    | 0.19319    | 0.19319    |   0.0 |  0.20
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.44939    | 0.44939    | 0.44939    |   0.0 |  0.46
Other   |            | 0.06973    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13541 ave 13541 max 13541 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:  1.80896e+06 ave 1.80896e+06 max 1.80896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808958
Ave neighs/atom = 452.24
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.794128235585, Press = -0.836517983775524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11692.007   -11692.007   -11854.223   -11854.223    313.81668    313.81668    68341.677    68341.677      14.7495      14.7495 
   17000   -11689.568   -11689.568   -11853.361   -11853.361    316.86959    316.86959     68377.31     68377.31   -446.16074   -446.16074 
Loop time of 106.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.595 hours/ns, 9.386 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.68     | 105.68     | 105.68     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27129    | 0.27129    | 0.27129    |   0.0 |  0.25
Output  | 0.013081   | 0.013081   | 0.013081   |   0.0 |  0.01
Modify  | 0.51785    | 0.51785    | 0.51785    |   0.0 |  0.49
Other   |            | 0.05698    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13497 ave 13497 max 13497 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:  1.80906e+06 ave 1.80906e+06 max 1.80906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809064
Ave neighs/atom = 452.266
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.711087935994, Press = -0.0110117931935576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11689.568   -11689.568   -11853.361   -11853.361    316.86959    316.86959     68377.31     68377.31   -446.16074   -446.16074 
   18000   -11690.319   -11690.319   -11852.118   -11852.118    313.01116    313.01116    68309.415    68309.415    607.50902    607.50902 
Loop time of 109.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.434 hours/ns, 9.127 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.81     | 108.81     | 108.81     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25144    | 0.25144    | 0.25144    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46633    | 0.46633    | 0.46633    |   0.0 |  0.43
Other   |            | 0.03662    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13435 ave 13435 max 13435 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:  1.80781e+06 ave 1.80781e+06 max 1.80781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1807812
Ave neighs/atom = 451.953
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.784880875541, Press = -0.212891941170887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11690.319   -11690.319   -11852.118   -11852.118    313.01116    313.01116    68309.415    68309.415    607.50902    607.50902 
   19000    -11690.57    -11690.57   -11852.269   -11852.269    312.81654    312.81654    68430.443    68430.443   -1190.9254   -1190.9254 
Loop time of 110.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.784 ns/day, 30.624 hours/ns, 9.071 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.39     | 109.39     | 109.39     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21523    | 0.21523    | 0.21523    |   0.0 |  0.20
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.57298    | 0.57298    | 0.57298    |   0.0 |  0.52
Other   |            | 0.06557    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13583 ave 13583 max 13583 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:  1.80946e+06 ave 1.80946e+06 max 1.80946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809464
Ave neighs/atom = 452.366
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.884690018258, Press = -1.88424105805819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -11690.57    -11690.57   -11852.269   -11852.269    312.81654    312.81654    68430.443    68430.443   -1190.9254   -1190.9254 
   20000   -11694.977   -11694.977   -11854.067   -11854.067    307.77025    307.77025    68250.863    68250.863    1296.3933    1296.3933 
Loop time of 101.149 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.097 hours/ns, 9.886 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.3      | 100.3      | 100.3      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26909    | 0.26909    | 0.26909    |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.52109    | 0.52109    | 0.52109    |   0.0 |  0.52
Other   |            | 0.05946    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13550 ave 13550 max 13550 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:  1.80684e+06 ave 1.80684e+06 max 1.80684e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1806838
Ave neighs/atom = 451.709
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.900428919244, Press = 1.32101740891319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11694.977   -11694.977   -11854.067   -11854.067    307.77025    307.77025    68250.863    68250.863    1296.3933    1296.3933 
   21000   -11692.304   -11692.304   -11853.709   -11853.709    312.24886    312.24886    68428.536    68428.536   -1263.4894   -1263.4894 
Loop time of 99.4264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.618 hours/ns, 10.058 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.666     | 98.666     | 98.666     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19773    | 0.19773    | 0.19773    |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.50586    | 0.50586    | 0.50586    |   0.0 |  0.51
Other   |            | 0.05673    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13670 ave 13670 max 13670 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:  1.81133e+06 ave 1.81133e+06 max 1.81133e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811328
Ave neighs/atom = 452.832
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.884529143452, Press = -1.16909881422892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11692.304   -11692.304   -11853.709   -11853.709    312.24886    312.24886    68428.536    68428.536   -1263.4894   -1263.4894 
   22000   -11689.812   -11689.812   -11853.202   -11853.202    316.08745    316.08745    68282.697    68282.697    946.59951    946.59951 
Loop time of 110.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.800 hours/ns, 9.019 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.05     | 110.05     | 110.05     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25859    | 0.25859    | 0.25859    |   0.0 |  0.23
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.50167    | 0.50167    | 0.50167    |   0.0 |  0.45
Other   |            | 0.0701     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13597 ave 13597 max 13597 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:  1.80713e+06 ave 1.80713e+06 max 1.80713e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1807132
Ave neighs/atom = 451.783
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.852162228149, Press = -0.10575823567707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11689.812   -11689.812   -11853.202   -11853.202    316.08745    316.08745    68282.697    68282.697    946.59951    946.59951 
   23000   -11693.656   -11693.656   -11853.907   -11853.907    310.01547    310.01547    68376.308    68376.308   -522.15582   -522.15582 
Loop time of 104.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.926 hours/ns, 9.603 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.31     | 103.31     | 103.31     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2057     | 0.2057     | 0.2057     |   0.0 |  0.20
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.50559    | 0.50559    | 0.50559    |   0.0 |  0.49
Other   |            | 0.1138     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13532 ave 13532 max 13532 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:  1.81051e+06 ave 1.81051e+06 max 1.81051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810506
Ave neighs/atom = 452.627
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 = 312.873600419041, Press = -0.470486304153872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11693.656   -11693.656   -11853.907   -11853.907    310.01547    310.01547    68376.308    68376.308   -522.15582   -522.15582 
   24000   -11689.828   -11689.828   -11852.709   -11852.709    315.10535    315.10535    68346.202    68346.202    60.055363    60.055363 
Loop time of 102.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.497 hours/ns, 9.748 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.87     | 101.87     | 101.87     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21049    | 0.21049    | 0.21049    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.47972    | 0.47972    | 0.47972    |   0.0 |  0.47
Other   |            | 0.03008    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13501 ave 13501 max 13501 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:  1.80836e+06 ave 1.80836e+06 max 1.80836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808356
Ave neighs/atom = 452.089
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.955852931211, Press = -0.53299753138998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11689.828   -11689.828   -11852.709   -11852.709    315.10535    315.10535    68346.202    68346.202    60.055363    60.055363 
   25000   -11687.107   -11687.107    -11852.08    -11852.08    319.15038    319.15038    68372.888    68372.888   -308.73216   -308.73216 
Loop time of 102.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.845 ns/day, 28.396 hours/ns, 9.782 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.36     | 101.36     | 101.36     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32027    | 0.32027    | 0.32027    |   0.0 |  0.31
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.51669    | 0.51669    | 0.51669    |   0.0 |  0.51
Other   |            | 0.03057    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13523 ave 13523 max 13523 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:  1.80894e+06 ave 1.80894e+06 max 1.80894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808944
Ave neighs/atom = 452.236
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68350.8651316164

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0