# 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 3.52422046661377*${_u_distance}
variable latticeconst_converted equal 3.52422046661377*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422046661377
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470877 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43771.2759820641    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.2759820641*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.2759820641 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17684.457   -17684.457    -17835.99    -17835.99       293.15       293.15    43771.276    43771.276    3697.5736    3697.5736 
    1000   -17519.158   -17519.158   -17684.676   -17684.676    320.20501    320.20501    44400.479    44400.479   -2580.3027   -2580.3027 
Loop time of 15.3204 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.640 ns/day, 4.256 hours/ns, 65.272 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    | 14.804     | 14.804     | 14.804     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1184     | 0.1184     | 0.1184     |   0.0 |  0.77
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35792    | 0.35792    | 0.35792    |   0.0 |  2.34
Other   |            | 0.04032    |            |       |  0.26

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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17519.158   -17519.158   -17684.676   -17684.676    320.20501    320.20501    44400.479    44400.479   -2580.3027   -2580.3027 
    2000   -17531.658   -17531.658   -17685.545   -17685.545    297.70429    297.70429    44352.052    44352.052   -863.54513   -863.54513 
Loop time of 15.2641 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.660 ns/day, 4.240 hours/ns, 65.513 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.701     | 14.701     | 14.701     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078113   | 0.078113   | 0.078113   |   0.0 |  0.51
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45092    | 0.45092    | 0.45092    |   0.0 |  2.95
Other   |            | 0.03436    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343664 ave 343664 max 343664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343664
Ave neighs/atom = 85.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17531.658   -17531.658   -17685.545   -17685.545    297.70429    297.70429    44352.052    44352.052   -863.54513   -863.54513 
    3000   -17526.982   -17526.982   -17681.748   -17681.748    299.40547    299.40547    44327.476    44327.476    508.86383    508.86383 
Loop time of 15.8326 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.457 ns/day, 4.398 hours/ns, 63.161 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.357     | 15.357     | 15.357     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079965   | 0.079965   | 0.079965   |   0.0 |  0.51
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31617    | 0.31617    | 0.31617    |   0.0 |  2.00
Other   |            | 0.07982    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343640 ave 343640 max 343640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343640
Ave neighs/atom = 85.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17526.982   -17526.982   -17681.748   -17681.748    299.40547    299.40547    44327.476    44327.476    508.86383    508.86383 
    4000    -17528.56    -17528.56   -17683.556   -17683.556    299.85085    299.85085    44348.019    44348.019    -366.4699    -366.4699 
Loop time of 16.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.393 ns/day, 4.450 hours/ns, 62.422 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.435     | 15.435     | 15.435     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11834    | 0.11834    | 0.11834    |   0.0 |  0.74
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38724    | 0.38724    | 0.38724    |   0.0 |  2.42
Other   |            | 0.07974    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343704 ave 343704 max 343704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343704
Ave neighs/atom = 85.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17528.56    -17528.56   -17683.556   -17683.556    299.85085    299.85085    44348.019    44348.019    -366.4699    -366.4699 
    5000   -17529.413   -17529.413    -17685.94    -17685.94    302.81186    302.81186     44357.88     44357.88   -1123.1015   -1123.1015 
Loop time of 16.0301 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.390 ns/day, 4.453 hours/ns, 62.382 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.562     | 15.562     | 15.562     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09843    | 0.09843    | 0.09843    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33306    | 0.33306    | 0.33306    |   0.0 |  2.08
Other   |            | 0.03625    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343648 ave 343648 max 343648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343648
Ave neighs/atom = 85.912
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 = 294.460246752724, Press = 632.261222224287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17529.413   -17529.413    -17685.94    -17685.94    302.81186    302.81186     44357.88     44357.88   -1123.1015   -1123.1015 
    6000   -17527.146   -17527.146   -17679.564   -17679.564    294.86281    294.86281    44396.251    44396.251   -2204.8749   -2204.8749 
Loop time of 15.1716 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.695 ns/day, 4.214 hours/ns, 65.913 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.655     | 14.655     | 14.655     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07839    | 0.07839    | 0.07839    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39837    | 0.39837    | 0.39837    |   0.0 |  2.63
Other   |            | 0.0397     |            |       |  0.26

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:  343626 ave 343626 max 343626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343626
Ave neighs/atom = 85.9065
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 = 292.574750556769, Press = -19.2406030336659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17527.146   -17527.146   -17679.564   -17679.564    294.86281    294.86281    44396.251    44396.251   -2204.8749   -2204.8749 
    7000   -17531.126   -17531.126   -17682.344   -17682.344    292.54069    292.54069    44292.329    44292.329    2073.1334    2073.1334 
Loop time of 15.6719 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.513 ns/day, 4.353 hours/ns, 63.808 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.071     | 15.071     | 15.071     |   0.0 | 96.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15845    | 0.15845    | 0.15845    |   0.0 |  1.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40313    | 0.40313    | 0.40313    |   0.0 |  2.57
Other   |            | 0.03954    |            |       |  0.25

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:  343644 ave 343644 max 343644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343644
Ave neighs/atom = 85.911
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 = 293.087123655808, Press = 7.82300649280861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17531.126   -17531.126   -17682.344   -17682.344    292.54069    292.54069    44292.329    44292.329    2073.1334    2073.1334 
    8000   -17527.628   -17527.628   -17679.084   -17679.084    293.00152    293.00152    44330.342    44330.342    785.27937    785.27937 
Loop time of 15.1133 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.717 ns/day, 4.198 hours/ns, 66.167 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.573     | 14.573     | 14.573     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078225   | 0.078225   | 0.078225   |   0.0 |  0.52
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.40214    | 0.40214    | 0.40214    |   0.0 |  2.66
Other   |            | 0.0596     |            |       |  0.39

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:  343708 ave 343708 max 343708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343708
Ave neighs/atom = 85.927
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 = 292.968880170144, Press = 27.4271109217523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17527.628   -17527.628   -17679.084   -17679.084    293.00152    293.00152    44330.342    44330.342    785.27937    785.27937 
    9000   -17529.601   -17529.601   -17676.719   -17676.719    284.60863    284.60863    44368.682    44368.682   -694.85003   -694.85003 
Loop time of 15.6059 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.536 ns/day, 4.335 hours/ns, 64.078 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.026     | 15.026     | 15.026     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11809    | 0.11809    | 0.11809    |   0.0 |  0.76
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41836    | 0.41836    | 0.41836    |   0.0 |  2.68
Other   |            | 0.04387    |            |       |  0.28

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:  343628 ave 343628 max 343628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343628
Ave neighs/atom = 85.907
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 = 293.046152953601, Press = 12.1386535041414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17529.601   -17529.601   -17676.719   -17676.719    284.60863    284.60863    44368.682    44368.682   -694.85003   -694.85003 
   10000   -17526.082   -17526.082   -17678.506   -17678.506    294.87549    294.87549    44323.036    44323.036    1283.4442    1283.4442 
Loop time of 15.5826 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.545 ns/day, 4.329 hours/ns, 64.174 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.944     | 14.944     | 14.944     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098346   | 0.098346   | 0.098346   |   0.0 |  0.63
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.44107    | 0.44107    | 0.44107    |   0.0 |  2.83
Other   |            | 0.09961    |            |       |  0.64

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:  343616 ave 343616 max 343616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343616
Ave neighs/atom = 85.904
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 = 293.01634325584, Press = 2.96936433687268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17526.082   -17526.082   -17678.506   -17678.506    294.87549    294.87549    44323.036    44323.036    1283.4442    1283.4442 
   11000    -17533.49    -17533.49   -17683.945   -17683.945    291.06605    291.06605    44336.807    44336.807    -155.8944    -155.8944 
Loop time of 15.5181 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.568 ns/day, 4.311 hours/ns, 64.441 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.075     | 15.075     | 15.075     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05804    | 0.05804    | 0.05804    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34514    | 0.34514    | 0.34514    |   0.0 |  2.22
Other   |            | 0.04033    |            |       |  0.26

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:  343598 ave 343598 max 343598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343598
Ave neighs/atom = 85.8995
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 = 292.852332906721, Press = 7.41174982675323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17533.49    -17533.49   -17683.945   -17683.945    291.06605    291.06605    44336.807    44336.807    -155.8944    -155.8944 
   12000   -17529.917   -17529.917   -17678.858   -17678.858    288.13652    288.13652    44377.599    44377.599   -1293.0171   -1293.0171 
Loop time of 16.0415 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.386 ns/day, 4.456 hours/ns, 62.338 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.387     | 15.387     | 15.387     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12792    | 0.12792    | 0.12792    |   0.0 |  0.80
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50741    | 0.50741    | 0.50741    |   0.0 |  3.16
Other   |            | 0.01954    |            |       |  0.12

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:  343674 ave 343674 max 343674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343674
Ave neighs/atom = 85.9185
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 = 292.936744051201, Press = 8.37421027758514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17529.917   -17529.917   -17678.858   -17678.858    288.13652    288.13652    44377.599    44377.599   -1293.0171   -1293.0171 
   13000   -17533.123   -17533.123   -17680.328   -17680.328    284.77761    284.77761    44333.597    44333.597    353.34473    353.34473 
Loop time of 15.9785 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.407 ns/day, 4.438 hours/ns, 62.584 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.479     | 15.479     | 15.479     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098475   | 0.098475   | 0.098475   |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3616     | 0.3616     | 0.3616     |   0.0 |  2.26
Other   |            | 0.03957    |            |       |  0.25

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:  343564 ave 343564 max 343564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343564
Ave neighs/atom = 85.891
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 = 293.038356487978, Press = -2.75140067103783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17533.123   -17533.123   -17680.328   -17680.328    284.77761    284.77761    44333.597    44333.597    353.34473    353.34473 
   14000   -17527.417   -17527.417   -17682.748   -17682.748    300.49765    300.49765    44274.322    44274.322    2979.1199    2979.1199 
Loop time of 16.0165 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.394 ns/day, 4.449 hours/ns, 62.436 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.473     | 15.473     | 15.473     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078125   | 0.078125   | 0.078125   |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4451     | 0.4451     | 0.4451     |   0.0 |  2.78
Other   |            | 0.01973    |            |       |  0.12

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:  343622 ave 343622 max 343622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343622
Ave neighs/atom = 85.9055
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 = 292.863660442613, Press = 5.76677504866031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17527.417   -17527.417   -17682.748   -17682.748    300.49765    300.49765    44274.322    44274.322    2979.1199    2979.1199 
   15000   -17531.777   -17531.777   -17680.947   -17680.947    288.58045    288.58045    44363.251    44363.251   -931.77205   -931.77205 
Loop time of 15.8839 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.439 ns/day, 4.412 hours/ns, 62.957 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.33      | 15.33      | 15.33      |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098589   | 0.098589   | 0.098589   |   0.0 |  0.62
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43492    | 0.43492    | 0.43492    |   0.0 |  2.74
Other   |            | 0.01987    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343706 ave 343706 max 343706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343706
Ave neighs/atom = 85.9265
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 = 292.800830791813, Press = 6.54641682023588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17531.777   -17531.777   -17680.947   -17680.947    288.58045    288.58045    44363.251    44363.251   -931.77205   -931.77205 
   16000   -17526.133   -17526.133   -17681.666   -17681.666    300.88943    300.88943    44358.201    44358.201   -464.56017   -464.56017 
Loop time of 14.9468 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.780 ns/day, 4.152 hours/ns, 66.904 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.268     | 14.268     | 14.268     |   0.0 | 95.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15818    | 0.15818    | 0.15818    |   0.0 |  1.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44091    | 0.44091    | 0.44091    |   0.0 |  2.95
Other   |            | 0.07977    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343620 ave 343620 max 343620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343620
Ave neighs/atom = 85.905
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 = 292.782921110531, Press = 2.30140555863523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17526.133   -17526.133   -17681.666   -17681.666    300.88943    300.88943    44358.201    44358.201   -464.56017   -464.56017 
   17000    -17530.93    -17530.93    -17682.23    -17682.23    292.70011    292.70011    44328.096    44328.096    560.96033    560.96033 
Loop time of 15.1099 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.718 ns/day, 4.197 hours/ns, 66.182 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.602     | 14.602     | 14.602     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058177   | 0.058177   | 0.058177   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38992    | 0.38992    | 0.38992    |   0.0 |  2.58
Other   |            | 0.05963    |            |       |  0.39

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:  343674 ave 343674 max 343674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343674
Ave neighs/atom = 85.9185
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 = 292.767720375374, Press = 5.8401845944729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17530.93    -17530.93    -17682.23    -17682.23    292.70011    292.70011    44328.096    44328.096    560.96033    560.96033 
   18000    -17526.31    -17526.31    -17677.98    -17677.98    293.41652    293.41652    44355.549    44355.549    -13.45546    -13.45546 
Loop time of 15.3813 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.617 ns/day, 4.273 hours/ns, 65.014 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.912     | 14.912     | 14.912     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047766   | 0.047766   | 0.047766   |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36173    | 0.36173    | 0.36173    |   0.0 |  2.35
Other   |            | 0.05943    |            |       |  0.39

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:  343628 ave 343628 max 343628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343628
Ave neighs/atom = 85.907
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 = 292.826216865046, Press = 3.40259114102984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17526.31    -17526.31    -17677.98    -17677.98    293.41652    293.41652    44355.549    44355.549    -13.45546    -13.45546 
   19000   -17529.261   -17529.261   -17680.647   -17680.647    292.86753    292.86753    44367.508    44367.508   -948.15316   -948.15316 
Loop time of 15.2082 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.681 ns/day, 4.225 hours/ns, 65.754 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.637     | 14.637     | 14.637     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15854    | 0.15854    | 0.15854    |   0.0 |  1.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37145    | 0.37145    | 0.37145    |   0.0 |  2.44
Other   |            | 0.04077    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343572 ave 343572 max 343572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343572
Ave neighs/atom = 85.893
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 = 292.893041891714, Press = 0.376198818387413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17529.261   -17529.261   -17680.647   -17680.647    292.86753    292.86753    44367.508    44367.508   -948.15316   -948.15316 
   20000   -17530.217   -17530.217   -17682.652   -17682.652    294.89538    294.89538    44311.626    44311.626    1307.7495    1307.7495 
Loop time of 15.1448 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.705 ns/day, 4.207 hours/ns, 66.029 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.535     | 14.535     | 14.535     |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098347   | 0.098347   | 0.098347   |   0.0 |  0.65
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4421     | 0.4421     | 0.4421     |   0.0 |  2.92
Other   |            | 0.06961    |            |       |  0.46

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:  343652 ave 343652 max 343652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343652
Ave neighs/atom = 85.913
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 = 293.033218220373, Press = 1.65467086310495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17530.217   -17530.217   -17682.652   -17682.652    294.89538    294.89538    44311.626    44311.626    1307.7495    1307.7495 
   21000   -17527.326   -17527.326   -17677.822   -17677.822     291.1448     291.1448    44359.223    44359.223   -371.10058   -371.10058 
Loop time of 14.5993 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.918 ns/day, 4.055 hours/ns, 68.496 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.18      | 14.18      | 14.18      |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078083   | 0.078083   | 0.078083   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32187    | 0.32187    | 0.32187    |   0.0 |  2.20
Other   |            | 0.01948    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343706 ave 343706 max 343706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343706
Ave neighs/atom = 85.9265
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 = 292.983252102794, Press = 4.44449059101471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17527.326   -17527.326   -17677.822   -17677.822     291.1448     291.1448    44359.223    44359.223   -371.10058   -371.10058 
   22000   -17533.066   -17533.066   -17682.315   -17682.315    288.73214    288.73214     44366.11     44366.11   -1191.8811   -1191.8811 
Loop time of 15.2245 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.675 ns/day, 4.229 hours/ns, 65.683 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.773     | 14.773     | 14.773     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057937   | 0.057937   | 0.057937   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3537     | 0.3537     | 0.3537     |   0.0 |  2.32
Other   |            | 0.0395     |            |       |  0.26

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:  343610 ave 343610 max 343610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343610
Ave neighs/atom = 85.9025
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 = 292.903436080883, Press = -0.050400588936204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17533.066   -17533.066   -17682.315   -17682.315    288.73214    288.73214     44366.11     44366.11   -1191.8811   -1191.8811 
   23000   -17526.907   -17526.907   -17679.473   -17679.473    295.14867    295.14867    44291.632    44291.632    2515.6734    2515.6734 
Loop time of 14.4694 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.971 ns/day, 4.019 hours/ns, 69.111 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.879     | 13.879     | 13.879     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098096   | 0.098096   | 0.098096   |   0.0 |  0.68
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43249    | 0.43249    | 0.43249    |   0.0 |  2.99
Other   |            | 0.05971    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343620 ave 343620 max 343620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343620
Ave neighs/atom = 85.905
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 = 292.886465736305, Press = 1.15980147255826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17526.907   -17526.907   -17679.473   -17679.473    295.14867    295.14867    44291.632    44291.632    2515.6734    2515.6734 
   24000   -17523.701   -17523.701   -17678.728   -17678.728    299.90991    299.90991    44370.809    44370.809    -883.7504    -883.7504 
Loop time of 13.8347 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.245 ns/day, 3.843 hours/ns, 72.282 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.333     | 13.333     | 13.333     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081094   | 0.081094   | 0.081094   |   0.0 |  0.59
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40101    | 0.40101    | 0.40101    |   0.0 |  2.90
Other   |            | 0.01952    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343668 ave 343668 max 343668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343668
Ave neighs/atom = 85.917
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 = 292.920058861474, Press = 4.04209432936482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17523.701   -17523.701   -17678.728   -17678.728    299.90991    299.90991    44370.809    44370.809    -883.7504    -883.7504 
   25000   -17529.195   -17529.195   -17677.983   -17677.983    287.84014    287.84014    44362.588    44362.588   -463.68246   -463.68246 
Loop time of 14.1595 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.102 ns/day, 3.933 hours/ns, 70.624 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.621     | 13.621     | 13.621     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11815    | 0.11815    | 0.11815    |   0.0 |  0.83
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36086    | 0.36086    | 0.36086    |   0.0 |  2.55
Other   |            | 0.05952    |            |       |  0.42

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:  343674 ave 343674 max 343674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343674
Ave neighs/atom = 85.9185
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 = 293.02800340305, Press = 0.850818045112204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17529.195   -17529.195   -17677.983   -17677.983    287.84014    287.84014    44362.588    44362.588   -463.68246   -463.68246 
   26000    -17527.31    -17527.31   -17677.382   -17677.382    290.32522    290.32522    44326.992    44326.992    1282.5868    1282.5868 
Loop time of 14.2571 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.060 ns/day, 3.960 hours/ns, 70.141 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    | 13.767     | 13.767     | 13.767     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077819   | 0.077819   | 0.077819   |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39307    | 0.39307    | 0.39307    |   0.0 |  2.76
Other   |            | 0.01931    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343676 ave 343676 max 343676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343676
Ave neighs/atom = 85.919
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 = 293.03458049058, Press = 1.70150318750943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17527.31    -17527.31   -17677.382   -17677.382    290.32522    290.32522    44326.992    44326.992    1282.5868    1282.5868 
   27000   -17525.928   -17525.928   -17680.635   -17680.635    299.29167    299.29167    44359.845    44359.845    -598.2966    -598.2966 
Loop time of 13.4288 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.434 ns/day, 3.730 hours/ns, 74.467 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    | 12.869     | 12.869     | 12.869     |   0.0 | 95.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037508   | 0.037508   | 0.037508   |   0.0 |  0.28
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48326    | 0.48326    | 0.48326    |   0.0 |  3.60
Other   |            | 0.03939    |            |       |  0.29

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:  343642 ave 343642 max 343642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343642
Ave neighs/atom = 85.9105
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 = 293.087356655193, Press = 2.80950961053162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17525.928   -17525.928   -17680.635   -17680.635    299.29167    299.29167    44359.845    44359.845    -598.2966    -598.2966 
   28000   -17527.639   -17527.639   -17680.144   -17680.144    295.03201    295.03201    44379.006    44379.006   -1365.7928   -1365.7928 
Loop time of 13.5104 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.395 ns/day, 3.753 hours/ns, 74.017 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.951     | 12.951     | 12.951     |   0.0 | 95.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057704   | 0.057704   | 0.057704   |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46211    | 0.46211    | 0.46211    |   0.0 |  3.42
Other   |            | 0.03959    |            |       |  0.29

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:  343696 ave 343696 max 343696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343696
Ave neighs/atom = 85.924
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 = 293.027914188704, Press = -1.52428246693128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17527.639   -17527.639   -17680.144   -17680.144    295.03201    295.03201    44379.006    44379.006   -1365.7928   -1365.7928 
   29000   -17533.313   -17533.313   -17683.473   -17683.473    290.49417    290.49417    44267.072    44267.072    3104.2561    3104.2561 
Loop time of 13.8658 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.231 ns/day, 3.852 hours/ns, 72.120 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    | 13.305     | 13.305     | 13.305     |   0.0 | 95.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058321   | 0.058321   | 0.058321   |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48237    | 0.48237    | 0.48237    |   0.0 |  3.48
Other   |            | 0.01968    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343652 ave 343652 max 343652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343652
Ave neighs/atom = 85.913
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 = 292.998437011359, Press = 1.99100681732443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17533.313   -17533.313   -17683.473   -17683.473    290.49417    290.49417    44267.072    44267.072    3104.2561    3104.2561 
   30000   -17528.101   -17528.101   -17678.978   -17678.978    291.88121    291.88121    44372.802    44372.802   -980.32889   -980.32889 
Loop time of 13.4567 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.421 ns/day, 3.738 hours/ns, 74.313 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    | 13.019     | 13.019     | 13.019     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077546   | 0.077546   | 0.077546   |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34012    | 0.34012    | 0.34012    |   0.0 |  2.53
Other   |            | 0.01945    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343674 ave 343674 max 343674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343674
Ave neighs/atom = 85.9185
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 = 292.955516554224, Press = 2.4189300669651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17528.101   -17528.101   -17678.978   -17678.978    291.88121    291.88121    44372.802    44372.802   -980.32889   -980.32889 
   31000   -17530.426   -17530.426   -17681.716   -17681.716    292.68066    292.68066    44354.795    44354.795   -483.32781   -483.32781 
Loop time of 13.3004 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.496 ns/day, 3.695 hours/ns, 75.186 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.802     | 12.802     | 12.802     |   0.0 | 96.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096622   | 0.096622   | 0.096622   |   0.0 |  0.73
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36169    | 0.36169    | 0.36169    |   0.0 |  2.72
Other   |            | 0.03958    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343570 ave 343570 max 343570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343570
Ave neighs/atom = 85.8925
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44346.043852093

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0