# 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 4.090069212019444*${_u_distance}
variable latticeconst_converted equal 4.090069212019444*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09006921201944
Lattice spacing in x,y,z = 4.09007 4.09007 4.09007
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9007 40.9007 40.9007)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 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_WuTrinkle_2009_CuAg__MO_270337113239_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 68421.4024155245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68421.4024155245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68421.4024155245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68421.4024155245/(1*1*${_u_distance})
variable      V0_metal equal 68421.4024155245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68421.4024155245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68421.4024155245 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.998
  ghost atom cutoff = 7.998
  binsize = 3.999, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.998
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11269.131   -11269.131   -11399.988   -11399.988       253.15       253.15    68421.402    68421.402    2042.7673    2042.7673 
    1000    -11134.72    -11134.72   -11267.727   -11267.727     257.3118     257.3118    69436.351    69436.351    848.37608    848.37608 
Loop time of 24.4429 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.535 ns/day, 6.790 hours/ns, 40.912 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    | 23.847     | 23.847     | 23.847     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1185     | 0.1185     | 0.1185     |   0.0 |  0.48
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.45718    | 0.45718    | 0.45718    |   0.0 |  1.87
Other   |            | 0.0204     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11134.72    -11134.72   -11267.727   -11267.727     257.3118     257.3118    69436.351    69436.351    848.37608    848.37608 
    2000   -11145.811   -11145.811   -11274.534   -11274.534    249.02282    249.02282    69483.557    69483.557   -767.62425   -767.62425 
Loop time of 26.8783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.214 ns/day, 7.466 hours/ns, 37.205 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    | 26.292     | 26.292     | 26.292     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057962   | 0.057962   | 0.057962   |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44806    | 0.44806    | 0.44806    |   0.0 |  1.67
Other   |            | 0.08038    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535838 ave 535838 max 535838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535838
Ave neighs/atom = 133.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11145.811   -11145.811   -11274.534   -11274.534    249.02282    249.02282    69483.557    69483.557   -767.62425   -767.62425 
    3000   -11139.477   -11139.477   -11272.117   -11272.117    256.60073    256.60073    69406.152    69406.152    891.82595    891.82595 
Loop time of 29.7871 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.274 hours/ns, 33.572 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.149     | 29.149     | 29.149     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15866    | 0.15866    | 0.15866    |   0.0 |  0.53
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3581     | 0.3581     | 0.3581     |   0.0 |  1.20
Other   |            | 0.1211     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535894 ave 535894 max 535894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535894
Ave neighs/atom = 133.974
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11139.477   -11139.477   -11272.117   -11272.117    256.60073    256.60073    69406.152    69406.152    891.82595    891.82595 
    4000   -11142.596   -11142.596   -11273.292   -11273.292    252.84156    252.84156    69455.431    69455.431   -151.42016   -151.42016 
Loop time of 28.3205 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.051 ns/day, 7.867 hours/ns, 35.310 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.802     | 27.802     | 27.802     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079066   | 0.079066   | 0.079066   |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.39861    | 0.39861    | 0.39861    |   0.0 |  1.41
Other   |            | 0.04057    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535902 ave 535902 max 535902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535902
Ave neighs/atom = 133.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11142.596   -11142.596   -11273.292   -11273.292    252.84156    252.84156    69455.431    69455.431   -151.42016   -151.42016 
    5000   -11144.757   -11144.757   -11274.911   -11274.911    251.79202    251.79202    69473.368    69473.368   -556.71265   -556.71265 
Loop time of 28.8578 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.016 hours/ns, 34.653 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.382     | 28.382     | 28.382     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15838    | 0.15838    | 0.15838    |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29709    | 0.29709    | 0.29709    |   0.0 |  1.03
Other   |            | 0.02035    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535902 ave 535902 max 535902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535902
Ave neighs/atom = 133.976
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 = 249.142001031082, Press = 84.4225471651353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11144.757   -11144.757   -11274.911   -11274.911    251.79202    251.79202    69473.368    69473.368   -556.71265   -556.71265 
    6000   -11141.068   -11141.068   -11272.105   -11272.105     253.5005     253.5005    69407.842    69407.842    832.91621    832.91621 
Loop time of 29.7841 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.273 hours/ns, 33.575 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.122     | 29.122     | 29.122     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11866    | 0.11866    | 0.11866    |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50249    | 0.50249    | 0.50249    |   0.0 |  1.69
Other   |            | 0.04057    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535914 ave 535914 max 535914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535914
Ave neighs/atom = 133.978
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 = 253.043878123096, Press = -1.4240880808587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11141.068   -11141.068   -11272.105   -11272.105     253.5005     253.5005    69407.842    69407.842    832.91621    832.91621 
    7000   -11142.421   -11142.421   -11274.929   -11274.929    256.34529    256.34529    69374.726    69374.726    1006.1377    1006.1377 
Loop time of 29.1361 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.965 ns/day, 8.093 hours/ns, 34.322 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.576     | 28.576     | 28.576     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058169   | 0.058169   | 0.058169   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48142    | 0.48142    | 0.48142    |   0.0 |  1.65
Other   |            | 0.0203     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535992 ave 535992 max 535992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535992
Ave neighs/atom = 133.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.977696308505, Press = 13.8080971261081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11142.421   -11142.421   -11274.929   -11274.929    256.34529    256.34529    69374.726    69374.726    1006.1377    1006.1377 
    8000   -11140.985   -11140.985   -11271.176   -11271.176    251.86237    251.86237    69521.714    69521.714   -904.84001   -904.84001 
Loop time of 29.3567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.943 ns/day, 8.155 hours/ns, 34.064 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.786     | 28.786     | 28.786     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11846    | 0.11846    | 0.11846    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37233    | 0.37233    | 0.37233    |   0.0 |  1.27
Other   |            | 0.08032    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535978 ave 535978 max 535978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535978
Ave neighs/atom = 133.994
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 = 253.203550368236, Press = 1.9097236364053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11140.985   -11140.985   -11271.176   -11271.176    251.86237    251.86237    69521.714    69521.714   -904.84001   -904.84001 
    9000   -11141.463   -11141.463   -11272.434   -11272.434    253.37279    253.37279    69393.345    69393.345    975.32872    975.32872 
Loop time of 27.3159 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.163 ns/day, 7.588 hours/ns, 36.609 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    | 26.755     | 26.755     | 26.755     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11839    | 0.11839    | 0.11839    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42246    | 0.42246    | 0.42246    |   0.0 |  1.55
Other   |            | 0.02018    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535744 ave 535744 max 535744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535744
Ave neighs/atom = 133.936
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 = 253.212657707416, Press = 1.64035990306118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11141.463   -11141.463   -11272.434   -11272.434    253.37279    253.37279    69393.345    69393.345    975.32872    975.32872 
   10000   -11142.504   -11142.504   -11273.052   -11273.052    252.55404    252.55404    69456.498    69456.498     -96.5748     -96.5748 
Loop time of 26.5944 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.249 ns/day, 7.387 hours/ns, 37.602 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.036     | 26.036     | 26.036     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077968   | 0.077968   | 0.077968   |   0.0 |  0.29
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.44046    | 0.44046    | 0.44046    |   0.0 |  1.66
Other   |            | 0.04017    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535996 ave 535996 max 535996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535996
Ave neighs/atom = 133.999
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 = 253.047597500607, Press = 3.75293549250231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11142.504   -11142.504   -11273.052   -11273.052    252.55404    252.55404    69456.498    69456.498     -96.5748     -96.5748 
   11000   -11139.192   -11139.192   -11270.175   -11270.175    253.39482    253.39482    69515.855    69515.855   -664.83255   -664.83255 
Loop time of 27.4658 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.146 ns/day, 7.629 hours/ns, 36.409 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    | 26.846     | 26.846     | 26.846     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13812    | 0.13812    | 0.13812    |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44192    | 0.44192    | 0.44192    |   0.0 |  1.61
Other   |            | 0.04018    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535890 ave 535890 max 535890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535890
Ave neighs/atom = 133.972
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 = 253.084116543056, Press = -0.366697532930554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11139.192   -11139.192   -11270.175   -11270.175    253.39482    253.39482    69515.855    69515.855   -664.83255   -664.83255 
   12000   -11142.064   -11142.064   -11272.533   -11272.533    252.40282    252.40282    69433.994    69433.994    317.44046    317.44046 
Loop time of 27.4804 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.144 ns/day, 7.633 hours/ns, 36.390 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.87      | 26.87      | 26.87      |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068394   | 0.068394   | 0.068394   |   0.0 |  0.25
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.50182    | 0.50182    | 0.50182    |   0.0 |  1.83
Other   |            | 0.04041    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535770 ave 535770 max 535770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535770
Ave neighs/atom = 133.942
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 = 253.206216714296, Press = -3.31788038876469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11142.064   -11142.064   -11272.533   -11272.533    252.40282    252.40282    69433.994    69433.994    317.44046    317.44046 
   13000   -11140.954   -11140.954   -11272.217   -11272.217    253.93743    253.93743    69366.462    69366.462    1507.0351    1507.0351 
Loop time of 29.3363 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.945 ns/day, 8.149 hours/ns, 34.087 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.662     | 28.662     | 28.662     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11941    | 0.11941    | 0.11941    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4943     | 0.4943     | 0.4943     |   0.0 |  1.68
Other   |            | 0.06081    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535812 ave 535812 max 535812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535812
Ave neighs/atom = 133.953
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 = 253.169842750242, Press = 2.73147737694585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11140.954   -11140.954   -11272.217   -11272.217    253.93743    253.93743    69366.462    69366.462    1507.0351    1507.0351 
   14000   -11142.114   -11142.114   -11272.878   -11272.878    252.97151    252.97151    69530.444    69530.444   -1221.1061   -1221.1061 
Loop time of 31.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.507 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.16      | 31.16      | 31.16      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42126    | 0.42126    | 0.42126    |   0.0 |  1.33
Other   |            | 0.03998    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535928 ave 535928 max 535928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535928
Ave neighs/atom = 133.982
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 = 253.321180954392, Press = 2.79232416721337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11142.114   -11142.114   -11272.878   -11272.878    252.97151    252.97151    69530.444    69530.444   -1221.1061   -1221.1061 
   15000   -11140.781   -11140.781   -11273.066   -11273.066    255.91331    255.91331    69429.787    69429.787    377.36913    377.36913 
Loop time of 31.8203 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.159     | 31.159     | 31.159     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098824   | 0.098824   | 0.098824   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52245    | 0.52245    | 0.52245    |   0.0 |  1.64
Other   |            | 0.04024    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535852 ave 535852 max 535852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535852
Ave neighs/atom = 133.963
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 = 253.161897703294, Press = -1.7555701783721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11140.781   -11140.781   -11273.066   -11273.066    255.91331    255.91331    69429.787    69429.787    377.36913    377.36913 
   16000    -11146.07    -11146.07   -11274.439   -11274.439    248.33831    248.33831    69409.482    69409.482    411.94409    411.94409 
Loop time of 31.5738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.736 ns/day, 8.770 hours/ns, 31.672 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.943     | 30.943     | 30.943     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098859   | 0.098859   | 0.098859   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49188    | 0.49188    | 0.49188    |   0.0 |  1.56
Other   |            | 0.04025    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535886 ave 535886 max 535886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535886
Ave neighs/atom = 133.971
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 = 253.064958992417, Press = 2.18391021458989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -11146.07    -11146.07   -11274.439   -11274.439    248.33831    248.33831    69409.482    69409.482    411.94409    411.94409 
   17000   -11140.685   -11140.685   -11273.153   -11273.153    256.26867    256.26867    69463.599    69463.599   -234.88771   -234.88771 
Loop time of 30.2829 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.853 ns/day, 8.412 hours/ns, 33.022 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.731     | 29.731     | 29.731     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088328   | 0.088328   | 0.088328   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40372    | 0.40372    | 0.40372    |   0.0 |  1.33
Other   |            | 0.06028    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535846 ave 535846 max 535846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535846
Ave neighs/atom = 133.962
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 = 252.930409277816, Press = 1.62289588970911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11140.685   -11140.685   -11273.153   -11273.153    256.26867    256.26867    69463.599    69463.599   -234.88771   -234.88771 
   18000   -11143.301   -11143.301   -11273.728   -11273.728    252.32081    252.32081    69519.918    69519.918   -1182.7241   -1182.7241 
Loop time of 29.6991 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.909 ns/day, 8.250 hours/ns, 33.671 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.966     | 28.966     | 28.966     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18916    | 0.18916    | 0.18916    |   0.0 |  0.64
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48326    | 0.48326    | 0.48326    |   0.0 |  1.63
Other   |            | 0.06073    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535794 ave 535794 max 535794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535794
Ave neighs/atom = 133.948
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 = 252.91473839309, Press = 0.942677581961815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11143.301   -11143.301   -11273.728   -11273.728    252.32081    252.32081    69519.918    69519.918   -1182.7241   -1182.7241 
   19000   -11140.224   -11140.224   -11272.267   -11272.267    255.44493    255.44493    69470.518    69470.518     -223.663     -223.663 
Loop time of 31.1587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.655 hours/ns, 32.094 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.476     | 30.476     | 30.476     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078421   | 0.078421   | 0.078421   |   0.0 |  0.25
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.50329    | 0.50329    | 0.50329    |   0.0 |  1.62
Other   |            | 0.1005     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535856 ave 535856 max 535856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535856
Ave neighs/atom = 133.964
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.88549581568, Press = -0.376278334811323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11140.224   -11140.224   -11272.267   -11272.267    255.44493    255.44493    69470.518    69470.518     -223.663     -223.663 
   20000   -11145.248   -11145.248   -11276.314   -11276.314    253.55647    253.55647    69435.034    69435.034   -112.66064   -112.66064 
Loop time of 28.3596 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.047 ns/day, 7.878 hours/ns, 35.261 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.783     | 27.783     | 27.783     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1586     | 0.1586     | 0.1586     |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37772    | 0.37772    | 0.37772    |   0.0 |  1.33
Other   |            | 0.04033    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535944 ave 535944 max 535944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535944
Ave neighs/atom = 133.986
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 = 252.851317522271, Press = -0.403614477035819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11145.248   -11145.248   -11276.314   -11276.314    253.55647    253.55647    69435.034    69435.034   -112.66064   -112.66064 
   21000   -11141.153   -11141.153   -11273.287   -11273.287    255.62305    255.62305    69420.444    69420.444    398.70061    398.70061 
Loop time of 30.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.838 ns/day, 8.456 hours/ns, 32.849 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.771     | 29.771     | 29.771     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17695    | 0.17695    | 0.17695    |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41388    | 0.41388    | 0.41388    |   0.0 |  1.36
Other   |            | 0.08011    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536080 ave 536080 max 536080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536080
Ave neighs/atom = 134.02
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 = 252.924358144828, Press = 1.12256479534214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11141.153   -11141.153   -11273.287   -11273.287    255.62305    255.62305    69420.444    69420.444    398.70061    398.70061 
   22000   -11142.838   -11142.838    -11273.77    -11273.77    253.29585    253.29585    69473.189    69473.189   -476.14532   -476.14532 
Loop time of 29.2654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.952 ns/day, 8.129 hours/ns, 34.170 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    | 28.723     | 28.723     | 28.723     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038884   | 0.038884   | 0.038884   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48319    | 0.48319    | 0.48319    |   0.0 |  1.65
Other   |            | 0.02039    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535794 ave 535794 max 535794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535794
Ave neighs/atom = 133.948
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 = 252.872455812945, Press = 0.0732543260672721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11142.838   -11142.838    -11273.77    -11273.77    253.29585    253.29585    69473.189    69473.189   -476.14532   -476.14532 
   23000   -11140.069   -11140.069   -11273.093   -11273.093    257.34311    257.34311    69365.086    69365.086    1322.5181    1322.5181 
Loop time of 30.3245 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.977 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.83      | 29.83      | 29.83      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10944    | 0.10944    | 0.10944    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34406    | 0.34406    | 0.34406    |   0.0 |  1.13
Other   |            | 0.041      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  535816 ave 535816 max 535816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535816
Ave neighs/atom = 133.954
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 = 252.854200069442, Press = 0.585872251976343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11140.069   -11140.069   -11273.093   -11273.093    257.34311    257.34311    69365.086    69365.086    1322.5181    1322.5181 
   24000   -11145.602   -11145.602   -11274.043   -11274.043    248.47856    248.47856    69515.691    69515.691   -1252.1933   -1252.1933 
Loop time of 29.0183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.977 ns/day, 8.061 hours/ns, 34.461 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.339     | 28.339     | 28.339     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11548    | 0.11548    | 0.11548    |   0.0 |  0.40
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.46329    | 0.46329    | 0.46329    |   0.0 |  1.60
Other   |            | 0.1005     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536078 ave 536078 max 536078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536078
Ave neighs/atom = 134.019
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 = 252.811990978183, Press = 0.840463738761772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11145.602   -11145.602   -11274.043   -11274.043    248.47856    248.47856    69515.691    69515.691   -1252.1933   -1252.1933 
   25000   -11139.747   -11139.747   -11270.373   -11270.373    252.70461    252.70461    69457.454    69457.454    257.65742    257.65742 
Loop time of 30.7286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.536 hours/ns, 32.543 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.111     | 30.111     | 30.111     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13911    | 0.13911    | 0.13911    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43785    | 0.43785    | 0.43785    |   0.0 |  1.42
Other   |            | 0.04044    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535862 ave 535862 max 535862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535862
Ave neighs/atom = 133.965
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 = 252.882352137642, Press = 0.0754522478087632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11139.747   -11139.747   -11270.373   -11270.373    252.70461    252.70461    69457.454    69457.454    257.65742    257.65742 
   26000    -11144.89    -11144.89   -11273.792   -11273.792    249.36918    249.36918     69509.46     69509.46    -1032.472    -1032.472 
Loop time of 29.6527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.237 hours/ns, 33.724 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.971     | 28.971     | 28.971     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078736   | 0.078736   | 0.078736   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56291    | 0.56291    | 0.56291    |   0.0 |  1.90
Other   |            | 0.04049    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535858 ave 535858 max 535858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535858
Ave neighs/atom = 133.964
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.86392354439, Press = 0.614409238783772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -11144.89    -11144.89   -11273.792   -11273.792    249.36918    249.36918     69509.46     69509.46    -1032.472    -1032.472 
   27000    -11139.69    -11139.69   -11271.806   -11271.806    255.58865    255.58865    69496.692    69496.692   -557.47875   -557.47875 
Loop time of 30.9023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.584 hours/ns, 32.360 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.28      | 30.28      | 30.28      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13861    | 0.13861    | 0.13861    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40324    | 0.40324    | 0.40324    |   0.0 |  1.30
Other   |            | 0.08044    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535840 ave 535840 max 535840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535840
Ave neighs/atom = 133.96
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 = 252.905501927831, Press = 0.782861314389763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -11139.69    -11139.69   -11271.806   -11271.806    255.58865    255.58865    69496.692    69496.692   -557.47875   -557.47875 
   28000   -11143.843   -11143.843   -11272.087   -11272.087    248.09736    248.09736    69403.863    69403.863    867.64574    867.64574 
Loop time of 28.0978 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.075 ns/day, 7.805 hours/ns, 35.590 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    | 27.51      | 27.51      | 27.51      |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13801    | 0.13801    | 0.13801    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42924    | 0.42924    | 0.42924    |   0.0 |  1.53
Other   |            | 0.02078    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535930 ave 535930 max 535930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535930
Ave neighs/atom = 133.982
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 = 252.941443366826, Press = -0.956916372097047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11143.843   -11143.843   -11272.087   -11272.087    248.09736    248.09736    69403.863    69403.863    867.64574    867.64574 
   29000   -11142.738   -11142.738   -11272.332   -11272.332    250.70965    250.70965    69413.364    69413.364    656.20744    656.20744 
Loop time of 27.7444 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.114 ns/day, 7.707 hours/ns, 36.043 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    | 27.175     | 27.175     | 27.175     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10945    | 0.10945    | 0.10945    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41904    | 0.41904    | 0.41904    |   0.0 |  1.51
Other   |            | 0.04057    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536012 ave 536012 max 536012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536012
Ave neighs/atom = 134.003
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 = 252.96127226997, Press = 1.63616181846434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11142.738   -11142.738   -11272.332   -11272.332    250.70965    250.70965    69413.364    69413.364    656.20744    656.20744 
   30000   -11139.672   -11139.672   -11271.064   -11271.064    254.18612    254.18612    69422.524    69422.524     729.4942     729.4942 
Loop time of 27.8451 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.103 ns/day, 7.735 hours/ns, 35.913 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.433     | 27.433     | 27.433     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038245   | 0.038245   | 0.038245   |   0.0 |  0.14
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.33337    | 0.33337    | 0.33337    |   0.0 |  1.20
Other   |            | 0.04031    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536036 ave 536036 max 536036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536036
Ave neighs/atom = 134.009
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
69451.5405734832

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0