# 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 3.302633004635573*${_u_distance}
variable latticeconst_converted equal 3.302633004635573*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30263300463557
Lattice spacing in x,y,z = 3.30263 3.30263 3.30263
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000314951 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36023.0889135607    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36023.0889135607/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36023.0889135607/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36023.0889135607/(1*1*${_u_distance})
variable      V0_metal equal 36023.0889135607/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36023.0889135607*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36023.0889135607 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.98371
  ghost atom cutoff = 5.98371
  binsize = 2.99186, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.98371
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16097.085   -16097.085       -16178       -16178       313.15       313.15    36023.089    36023.089    2399.2303    2399.2303 
    1000   -16018.337   -16018.337   -16095.467   -16095.467    298.50091    298.50091    35894.529    35894.529    159.23994    159.23994 
Loop time of 3.32429 on 1 procs for 1000 steps with 2000 atoms

Performance: 25.990 ns/day, 0.923 hours/ns, 300.816 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1754     | 3.1754     | 3.1754     |   0.0 | 95.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040245   | 0.040245   | 0.040245   |   0.0 |  1.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.099128   | 0.099128   | 0.099128   |   0.0 |  2.98
Other   |            | 0.009444   |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16018.337   -16018.337   -16095.467   -16095.467    298.50091    298.50091    35894.529    35894.529    159.23994    159.23994 
    2000   -16013.926   -16013.926   -16093.908   -16093.908    309.53549    309.53549    35928.009    35928.009   -1307.5085   -1307.5085 
Loop time of 3.71342 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.267 ns/day, 1.032 hours/ns, 269.294 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5263     | 3.5263     | 3.5263     |   0.0 | 94.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03814    | 0.03814    | 0.03814    |   0.0 |  1.03
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13948    | 0.13948    | 0.13948    |   0.0 |  3.76
Other   |            | 0.009509   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115984 ave 115984 max 115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16013.926   -16013.926   -16093.908   -16093.908    309.53549    309.53549    35928.009    35928.009   -1307.5085   -1307.5085 
    3000   -16019.443   -16019.443   -16103.373   -16103.373    324.81753    324.81753    35925.759    35925.759   -1109.2976   -1109.2976 
Loop time of 3.67489 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.511 ns/day, 1.021 hours/ns, 272.117 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4266     | 3.4266     | 3.4266     |   0.0 | 93.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018137   | 0.018137   | 0.018137   |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20057    | 0.20057    | 0.20057    |   0.0 |  5.46
Other   |            | 0.02953    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115980 ave 115980 max 115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.99
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16019.443   -16019.443   -16103.373   -16103.373    324.81753    324.81753    35925.759    35925.759   -1109.2976   -1109.2976 
    4000   -16014.327   -16014.327   -16095.767   -16095.767    315.18285    315.18285    35926.764    35926.764   -1354.3102   -1354.3102 
Loop time of 3.5611 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.262 ns/day, 0.989 hours/ns, 280.812 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3764     | 3.3764     | 3.3764     |   0.0 | 94.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017578   | 0.017578   | 0.017578   |   0.0 |  0.49
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.11783    | 0.11783    | 0.11783    |   0.0 |  3.31
Other   |            | 0.04923    |            |       |  1.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16014.327   -16014.327   -16095.767   -16095.767    315.18285    315.18285    35926.764    35926.764   -1354.3102   -1354.3102 
    5000   -16017.186   -16017.186    -16101.14    -16101.14    324.91151    324.91151     35922.14     35922.14   -566.21148   -566.21148 
Loop time of 3.65771 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.621 ns/day, 1.016 hours/ns, 273.395 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4265     | 3.4265     | 3.4265     |   0.0 | 93.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018042   | 0.018042   | 0.018042   |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20357    | 0.20357    | 0.20357    |   0.0 |  5.57
Other   |            | 0.009606   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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 = 302.810297392896, Press = 285.453200421963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16017.186   -16017.186    -16101.14    -16101.14    324.91151    324.91151     35922.14     35922.14   -566.21148   -566.21148 
    6000   -16013.338   -16013.338   -16100.529   -16100.529    337.43744    337.43744     35960.34     35960.34   -2889.2094   -2889.2094 
Loop time of 3.68571 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.442 ns/day, 1.024 hours/ns, 271.318 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.516      | 3.516      | 3.516      |   0.0 | 95.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017978   | 0.017978   | 0.017978   |   0.0 |  0.49
Output  | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 |   0.0 |  0.00
Modify  | 0.14198    | 0.14198    | 0.14198    |   0.0 |  3.85
Other   |            | 0.009701   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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 = 311.799644344381, Press = 0.659374258729682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16013.338   -16013.338   -16100.529   -16100.529    337.43744    337.43744     35960.34     35960.34   -2889.2094   -2889.2094 
    7000   -16015.924   -16015.924   -16097.856   -16097.856     317.0878     317.0878    35955.433    35955.433   -3009.8782   -3009.8782 
Loop time of 3.7019 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.339 ns/day, 1.028 hours/ns, 270.132 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4316     | 3.4316     | 3.4316     |   0.0 | 92.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01803    | 0.01803    | 0.01803    |   0.0 |  0.49
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.20253    | 0.20253    | 0.20253    |   0.0 |  5.47
Other   |            | 0.04971    |            |       |  1.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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 = 313.131632914755, Press = -33.6399480607907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16015.924   -16015.924   -16097.856   -16097.856     317.0878     317.0878    35955.433    35955.433   -3009.8782   -3009.8782 
    8000   -16015.543   -16015.543   -16098.975   -16098.975    322.88722    322.88722    35914.069    35914.069   -299.98336   -299.98336 
Loop time of 3.61203 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.920 ns/day, 1.003 hours/ns, 276.852 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4031     | 3.4031     | 3.4031     |   0.0 | 94.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037625   | 0.037625   | 0.037625   |   0.0 |  1.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16183    | 0.16183    | 0.16183    |   0.0 |  4.48
Other   |            | 0.009462   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115984 ave 115984 max 115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992
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 = 313.469498594141, Press = -10.5397857207519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16015.543   -16015.543   -16098.975   -16098.975    322.88722    322.88722    35914.069    35914.069   -299.98336   -299.98336 
    9000   -16019.705   -16019.705    -16100.82    -16100.82    313.92548    313.92548    35911.358    35911.358   -272.97969   -272.97969 
Loop time of 3.69206 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.402 ns/day, 1.026 hours/ns, 270.852 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5211     | 3.5211     | 3.5211     |   0.0 | 95.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018008   | 0.018008   | 0.018008   |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.12327    | 0.12327    | 0.12327    |   0.0 |  3.34
Other   |            | 0.02968    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115988 ave 115988 max 115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994
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 = 312.94885746976, Press = -1.18234746210896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16019.705   -16019.705    -16100.82    -16100.82    313.92548    313.92548    35911.358    35911.358   -272.97969   -272.97969 
   10000   -16015.645   -16015.645   -16096.399   -16096.399    312.52471    312.52471    35883.156    35883.156    974.95686    974.95686 
Loop time of 3.62229 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.852 ns/day, 1.006 hours/ns, 276.069 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.452      | 3.452      | 3.452      |   0.0 | 95.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017936   | 0.017936   | 0.017936   |   0.0 |  0.50
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14288    | 0.14288    | 0.14288    |   0.0 |  3.94
Other   |            | 0.009412   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115988 ave 115988 max 115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994
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 = 312.845085421554, Press = -8.42689654098849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16015.645   -16015.645   -16096.399   -16096.399    312.52471    312.52471    35883.156    35883.156    974.95686    974.95686 
   11000   -16014.306   -16014.306   -16095.373   -16095.373    313.73885    313.73885    35903.005    35903.005    522.57246    522.57246 
Loop time of 3.65524 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.637 ns/day, 1.015 hours/ns, 273.580 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4256     | 3.4256     | 3.4256     |   0.0 | 93.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037804   | 0.037804   | 0.037804   |   0.0 |  1.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18225    | 0.18225    | 0.18225    |   0.0 |  4.99
Other   |            | 0.009595   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115984 ave 115984 max 115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.953115685928, Press = -1.36151418708154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16014.306   -16014.306   -16095.373   -16095.373    313.73885    313.73885    35903.005    35903.005    522.57246    522.57246 
   12000   -16017.958   -16017.958   -16098.004   -16098.004    309.78681    309.78681    35901.866    35901.866   -86.093933   -86.093933 
Loop time of 3.68806 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.427 ns/day, 1.024 hours/ns, 271.146 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3747     | 3.3747     | 3.3747     |   0.0 | 91.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078355   | 0.078355   | 0.078355   |   0.0 |  2.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2053     | 0.2053     | 0.2053     |   0.0 |  5.57
Other   |            | 0.02966    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115980 ave 115980 max 115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.99
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 = 313.193929225882, Press = 0.236593983553206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16017.958   -16017.958   -16098.004   -16098.004    309.78681    309.78681    35901.866    35901.866   -86.093933   -86.093933 
   13000   -16013.439   -16013.439    -16096.41    -16096.41    321.10814    321.10814    35906.956    35906.956   -283.78406   -283.78406 
Loop time of 3.6356 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.765 ns/day, 1.010 hours/ns, 275.058 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4466     | 3.4466     | 3.4466     |   0.0 | 94.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037646   | 0.037646   | 0.037646   |   0.0 |  1.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14179    | 0.14179    | 0.14179    |   0.0 |  3.90
Other   |            | 0.009542   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115982 ave 115982 max 115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991
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 = 313.440896569841, Press = -0.225481837927403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16013.439   -16013.439    -16096.41    -16096.41    321.10814    321.10814    35906.956    35906.956   -283.78406   -283.78406 
   14000   -16019.571   -16019.571   -16100.069   -16100.069    311.53665    311.53665    35895.613    35895.613    417.92593    417.92593 
Loop time of 3.59374 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.042 ns/day, 0.998 hours/ns, 278.262 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3848     | 3.3848     | 3.3848     |   0.0 | 94.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037651   | 0.037651   | 0.037651   |   0.0 |  1.05
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14174    | 0.14174    | 0.14174    |   0.0 |  3.94
Other   |            | 0.02949    |            |       |  0.82

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115990 ave 115990 max 115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995
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 = 313.212812236098, Press = -0.254363427525572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16019.571   -16019.571   -16100.069   -16100.069    311.53665    311.53665    35895.613    35895.613    417.92593    417.92593 
   15000   -16016.133   -16016.133   -16097.221   -16097.221    313.81809    313.81809     35929.14     35929.14   -1419.5556   -1419.5556 
Loop time of 3.67294 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.523 ns/day, 1.020 hours/ns, 272.262 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5019     | 3.5019     | 3.5019     |   0.0 | 95.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018067   | 0.018067   | 0.018067   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14329    | 0.14329    | 0.14329    |   0.0 |  3.90
Other   |            | 0.009665   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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 = 313.076871795282, Press = 2.11867860953191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16016.133   -16016.133   -16097.221   -16097.221    313.81809    313.81809     35929.14     35929.14   -1419.5556   -1419.5556 
   16000   -16020.715   -16020.715   -16099.715   -16099.715    305.73732    305.73732    35964.991    35964.991   -3603.3985   -3603.3985 
Loop time of 3.71481 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.258 ns/day, 1.032 hours/ns, 269.193 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5037     | 3.5037     | 3.5037     |   0.0 | 94.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038      | 0.038      | 0.038      |   0.0 |  1.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16352    | 0.16352    | 0.16352    |   0.0 |  4.40
Other   |            | 0.009597   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115978 ave 115978 max 115978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115978
Ave neighs/atom = 57.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906316763146, Press = 0.838998998857234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16020.715   -16020.715   -16099.715   -16099.715    305.73732    305.73732    35964.991    35964.991   -3603.3985   -3603.3985 
   17000   -16018.774   -16018.774   -16099.189   -16099.189    311.21426    311.21426    35949.357    35949.357   -2430.7962   -2430.7962 
Loop time of 3.6947 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.385 ns/day, 1.026 hours/ns, 270.658 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5029     | 3.5029     | 3.5029     |   0.0 | 94.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017972   | 0.017972   | 0.017972   |   0.0 |  0.49
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.16407    | 0.16407    | 0.16407    |   0.0 |  4.44
Other   |            | 0.009717   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115988 ave 115988 max 115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994
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 = 312.917285581727, Press = -1.20626024400753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16018.774   -16018.774   -16099.189   -16099.189    311.21426    311.21426    35949.357    35949.357   -2430.7962   -2430.7962 
   18000   -16016.575   -16016.575   -16097.074   -16097.074    311.53994    311.53994    35907.174    35907.174   -366.99873   -366.99873 
Loop time of 3.64501 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.704 ns/day, 1.013 hours/ns, 274.347 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4758     | 3.4758     | 3.4758     |   0.0 | 95.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037752   | 0.037752   | 0.037752   |   0.0 |  1.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.12185    | 0.12185    | 0.12185    |   0.0 |  3.34
Other   |            | 0.00958    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115982 ave 115982 max 115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991
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 = 313.043413605977, Press = 1.06290196954724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16016.575   -16016.575   -16097.074   -16097.074    311.53994    311.53994    35907.174    35907.174   -366.99873   -366.99873 
   19000   -16019.077   -16019.077    -16100.92    -16100.92    316.74172    316.74172    35904.345    35904.345    37.415227    37.415227 
Loop time of 3.60546 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.964 ns/day, 1.002 hours/ns, 277.357 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4761     | 3.4761     | 3.4761     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017595   | 0.017595   | 0.017595   |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10235    | 0.10235    | 0.10235    |   0.0 |  2.84
Other   |            | 0.009391   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115990 ave 115990 max 115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995
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 = 313.082156074857, Press = 1.49864869551376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16019.077   -16019.077    -16100.92    -16100.92    316.74172    316.74172    35904.345    35904.345    37.415227    37.415227 
   20000   -16017.468   -16017.468   -16098.713   -16098.713    314.42414    314.42414    35927.439    35927.439   -1126.0943   -1126.0943 
Loop time of 3.66338 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.585 ns/day, 1.018 hours/ns, 272.972 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3405     | 3.3405     | 3.3405     |   0.0 | 91.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017999   | 0.017999   | 0.017999   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27493    | 0.27493    | 0.27493    |   0.0 |  7.50
Other   |            | 0.02988    |            |       |  0.82

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
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 = 313.034753155682, Press = 4.78692707051936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16017.468   -16017.468   -16098.713   -16098.713    314.42414    314.42414    35927.439    35927.439   -1126.0943   -1126.0943 
   21000   -16014.909   -16014.909   -16096.882   -16096.882    317.24288    317.24288    35933.391    35933.391   -1750.2494   -1750.2494 
Loop time of 3.65218 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.657 ns/day, 1.014 hours/ns, 273.809 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4011     | 3.4011     | 3.4011     |   0.0 | 93.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017775   | 0.017775   | 0.017775   |   0.0 |  0.49
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22378    | 0.22378    | 0.22378    |   0.0 |  6.13
Other   |            | 0.009505   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115990 ave 115990 max 115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.957444722134, Press = 5.36473888730844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16014.909   -16014.909   -16096.882   -16096.882    317.24288    317.24288    35933.391    35933.391   -1750.2494   -1750.2494 
   22000   -16018.312   -16018.312   -16099.229   -16099.229    313.15812    313.15812    35919.875    35919.875   -934.52534   -934.52534 
Loop time of 3.63863 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.745 ns/day, 1.011 hours/ns, 274.828 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4693     | 3.4693     | 3.4693     |   0.0 | 95.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017636   | 0.017636   | 0.017636   |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1423     | 0.1423     | 0.1423     |   0.0 |  3.91
Other   |            | 0.009332   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115992 ave 115992 max 115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989483130423, Press = 3.60233094826836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16018.312   -16018.312   -16099.229   -16099.229    313.15812    313.15812    35919.875    35919.875   -934.52534   -934.52534 
   23000    -16017.29    -16017.29   -16099.281   -16099.281    317.31391    317.31391     35932.12     35932.12   -1593.9641   -1593.9641 
Loop time of 3.68553 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.443 ns/day, 1.024 hours/ns, 271.331 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3645     | 3.3645     | 3.3645     |   0.0 | 91.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058195   | 0.058195   | 0.058195   |   0.0 |  1.58
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21325    | 0.21325    | 0.21325    |   0.0 |  5.79
Other   |            | 0.0496     |            |       |  1.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115980 ave 115980 max 115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.99
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 = 313.168311676227, Press = 1.40983171899125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -16017.29    -16017.29   -16099.281   -16099.281    317.31391    317.31391     35932.12     35932.12   -1593.9641   -1593.9641 
   24000   -16014.566   -16014.566   -16097.106   -16097.106    319.43699    319.43699    35920.681    35920.681    -736.6873    -736.6873 
Loop time of 3.66682 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.563 ns/day, 1.019 hours/ns, 272.716 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4556     | 3.4556     | 3.4556     |   0.0 | 94.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017906   | 0.017906   | 0.017906   |   0.0 |  0.49
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14371    | 0.14371    | 0.14371    |   0.0 |  3.92
Other   |            | 0.04957    |            |       |  1.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115990 ave 115990 max 115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995
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 = 313.194494546656, Press = 0.990212686929521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16014.566   -16014.566   -16097.106   -16097.106    319.43699    319.43699    35920.681    35920.681    -736.6873    -736.6873 
   25000    -16018.92    -16018.92   -16099.969   -16099.969    313.67074    313.67074    35918.016    35918.016    -836.3474    -836.3474 
Loop time of 3.71243 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.273 ns/day, 1.031 hours/ns, 269.366 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4039     | 3.4039     | 3.4039     |   0.0 | 91.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058143   | 0.058143   | 0.058143   |   0.0 |  1.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22073    | 0.22073    | 0.22073    |   0.0 |  5.95
Other   |            | 0.02959    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115990 ave 115990 max 115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995
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 = 313.121096026191, Press = 1.04569370399035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -16018.92    -16018.92   -16099.969   -16099.969    313.67074    313.67074    35918.016    35918.016    -836.3474    -836.3474 
   26000   -16016.752   -16016.752   -16097.046   -16097.046    310.74576    310.74576      35915.6      35915.6   -712.54463   -712.54463 
Loop time of 3.16569 on 1 procs for 1000 steps with 2000 atoms

Performance: 27.293 ns/day, 0.879 hours/ns, 315.887 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9141     | 2.9141     | 2.9141     |   0.0 | 92.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037488   | 0.037488   | 0.037488   |   0.0 |  1.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16234    | 0.16234    | 0.16234    |   0.0 |  5.13
Other   |            | 0.05175    |            |       |  1.63

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115988 ave 115988 max 115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994
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 = 313.057086511675, Press = -2.38320771571296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16016.752   -16016.752   -16097.046   -16097.046    310.74576    310.74576      35915.6      35915.6   -712.54463   -712.54463 
   27000   -16017.525   -16017.525   -16097.242   -16097.242    308.51521    308.51521    35892.324    35892.324    481.74187    481.74187 
Loop time of 3.62871 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.810 ns/day, 1.008 hours/ns, 275.580 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4989     | 3.4989     | 3.4989     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017675   | 0.017675   | 0.017675   |   0.0 |  0.49
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10277    | 0.10277    | 0.10277    |   0.0 |  2.83
Other   |            | 0.009321   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115988 ave 115988 max 115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994
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 = 312.906598744745, Press = -2.35933126547514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16017.525   -16017.525   -16097.242   -16097.242    308.51521    308.51521    35892.324    35892.324    481.74187    481.74187 
   28000   -16017.517   -16017.517   -16098.368   -16098.368    312.90193    312.90193    35901.094    35901.094    447.17425    447.17425 
Loop time of 3.65672 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.628 ns/day, 1.016 hours/ns, 273.469 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4172     | 3.4172     | 3.4172     |   0.0 | 93.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038043   | 0.038043   | 0.038043   |   0.0 |  1.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17205    | 0.17205    | 0.17205    |   0.0 |  4.71
Other   |            | 0.02945    |            |       |  0.81

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115986 ave 115986 max 115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.895755575285, Press = 0.807421819641669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16017.517   -16017.517   -16098.368   -16098.368    312.90193    312.90193    35901.094    35901.094    447.17425    447.17425 
   29000   -16015.407   -16015.407   -16097.036   -16097.036    315.91472    315.91472    35898.069    35898.069    291.70238    291.70238 
Loop time of 3.71196 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.276 ns/day, 1.031 hours/ns, 269.400 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4804     | 3.4804     | 3.4804     |   0.0 | 93.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018232   | 0.018232   | 0.018232   |   0.0 |  0.49
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18376    | 0.18376    | 0.18376    |   0.0 |  4.95
Other   |            | 0.02956    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115984 ave 115984 max 115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939489410869, Press = 1.51811352307396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16015.407   -16015.407   -16097.036   -16097.036    315.91472    315.91472    35898.069    35898.069    291.70238    291.70238 
   30000   -16019.819   -16019.819   -16098.237   -16098.237    303.48526    303.48526    35926.966    35926.966   -1436.1532   -1436.1532 
Loop time of 3.64423 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.709 ns/day, 1.012 hours/ns, 274.406 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5139     | 3.5139     | 3.5139     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017946   | 0.017946   | 0.017946   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10289    | 0.10289    | 0.10289    |   0.0 |  2.82
Other   |            | 0.009464   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115982 ave 115982 max 115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934433020304, Press = 0.715435017300829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16019.819   -16019.819   -16098.237   -16098.237    303.48526    303.48526    35926.966    35926.966   -1436.1532   -1436.1532 
   31000   -16016.998   -16016.998   -16098.589   -16098.589    315.76728    315.76728    35962.555    35962.555   -3355.3732   -3355.3732 
Loop time of 3.65186 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.659 ns/day, 1.014 hours/ns, 273.833 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.2696     | 3.2696     | 3.2696     |   0.0 | 89.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077862   | 0.077862   | 0.077862   |   0.0 |  2.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27458    | 0.27458    | 0.27458    |   0.0 |  7.52
Other   |            | 0.02978    |            |       |  0.82

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115988 ave 115988 max 115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
35903.8979186494

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0