# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.090000152587891*${_u_distance}
variable latticeconst_converted equal 4.090000152587891*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09000015258789
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049305 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WilliamsMishinHamilton_2006_Ag__MO_131620013077_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68417.9366575167    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9366575167*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9366575167 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.791   -11227.791       -11400       -11400       333.15       333.15    68417.937    68417.937    2688.4628    2688.4628 
    1000   -11049.305   -11049.305   -11224.787   -11224.787    339.48171    339.48171    69874.073    69874.073   -181.58945   -181.58945 
Loop time of 29.0517 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.070 hours/ns, 34.421 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.37      | 28.37      | 28.37      |   0.0 | 97.65
Neigh   | 0.014854   | 0.014854   | 0.014854   |   0.0 |  0.05
Comm    | 0.058769   | 0.058769   | 0.058769   |   0.0 |  0.20
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.5383     | 0.5383     | 0.5383     |   0.0 |  1.85
Other   |            | 0.07006    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533046 ave 533046 max 533046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533046
Ave neighs/atom = 133.262
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11049.305   -11049.305   -11224.787   -11224.787    339.48171    339.48171    69874.073    69874.073   -181.58945   -181.58945 
    2000   -11065.495   -11065.495   -11234.599   -11234.599    327.14132    327.14132    69799.122    69799.122   -202.41286   -202.41286 
Loop time of 29.9067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.307 hours/ns, 33.437 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.38      | 29.38      | 29.38      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13887    | 0.13887    | 0.13887    |   0.0 |  0.46
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.34742    | 0.34742    | 0.34742    |   0.0 |  1.16
Other   |            | 0.04002    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533256 ave 533256 max 533256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533256
Ave neighs/atom = 133.314
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11065.495   -11065.495   -11234.599   -11234.599    327.14132    327.14132    69799.122    69799.122   -202.41286   -202.41286 
    3000   -11055.144   -11055.144   -11231.097   -11231.097     340.3935     340.3935    69776.359    69776.359    734.00265    734.00265 
Loop time of 29.9675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.883 ns/day, 8.324 hours/ns, 33.369 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.396     | 29.396     | 29.396     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098897   | 0.098897   | 0.098897   |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43181    | 0.43181    | 0.43181    |   0.0 |  1.44
Other   |            | 0.0404     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534268 ave 534268 max 534268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534268
Ave neighs/atom = 133.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11055.144   -11055.144   -11231.097   -11231.097     340.3935     340.3935    69776.359    69776.359    734.00265    734.00265 
    4000   -11060.375   -11060.375   -11233.823   -11233.823    335.54721    335.54721    69803.062    69803.062   -71.624247   -71.624247 
Loop time of 30.2952 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.415 hours/ns, 33.009 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.858     | 29.858     | 29.858     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049095   | 0.049095   | 0.049095   |   0.0 |  0.16
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3476     | 0.3476     | 0.3476     |   0.0 |  1.15
Other   |            | 0.04083    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533956 ave 533956 max 533956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533956
Ave neighs/atom = 133.489
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11060.375   -11060.375   -11233.823   -11233.823    335.54721    335.54721    69803.062    69803.062   -71.624247   -71.624247 
    5000   -11064.139   -11064.139   -11233.738   -11233.738    328.10089    328.10089    69792.245    69792.245    51.920458    51.920458 
Loop time of 29.3023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.949 ns/day, 8.140 hours/ns, 34.127 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.692     | 28.692     | 28.692     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099588   | 0.099588   | 0.099588   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46974    | 0.46974    | 0.46974    |   0.0 |  1.60
Other   |            | 0.04046    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 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:  534108 ave 534108 max 534108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534108
Ave neighs/atom = 133.527
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 = 330.906451935726, Press = -495.551508431795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11064.139   -11064.139   -11233.738   -11233.738    328.10089    328.10089    69792.245    69792.245    51.920458    51.920458 
    6000   -11055.681   -11055.681   -11231.263   -11231.263    339.67616    339.67616     69898.36     69898.36   -1206.7921   -1206.7921 
Loop time of 29.9327 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.886 ns/day, 8.315 hours/ns, 33.408 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.448     | 29.448     | 29.448     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038923   | 0.038923   | 0.038923   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36498    | 0.36498    | 0.36498    |   0.0 |  1.22
Other   |            | 0.08035    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534110 ave 534110 max 534110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534110
Ave neighs/atom = 133.528
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 = 333.033233557049, Press = -33.6120708048118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11055.681   -11055.681   -11231.263   -11231.263    339.67616    339.67616     69898.36     69898.36   -1206.7921   -1206.7921 
    7000   -11063.258   -11063.258   -11236.134   -11236.134    334.44132    334.44132    69738.851    69738.851    527.28886    527.28886 
Loop time of 30.6614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.818 ns/day, 8.517 hours/ns, 32.614 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.009     | 30.009     | 30.009     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11895    | 0.11895    | 0.11895    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51331    | 0.51331    | 0.51331    |   0.0 |  1.67
Other   |            | 0.02027    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533892 ave 533892 max 533892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533892
Ave neighs/atom = 133.473
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 = 332.900449230159, Press = -3.19679976537052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11063.258   -11063.258   -11236.134   -11236.134    334.44132    334.44132    69738.851    69738.851    527.28886    527.28886 
    8000   -11056.805   -11056.805   -11232.488   -11232.488    339.87168    339.87168    69933.322    69933.322   -1958.4314   -1958.4314 
Loop time of 30.2128 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.392 hours/ns, 33.099 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.721     | 29.721     | 29.721     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079048   | 0.079048   | 0.079048   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37283    | 0.37283    | 0.37283    |   0.0 |  1.23
Other   |            | 0.04018    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534098 ave 534098 max 534098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534098
Ave neighs/atom = 133.524
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 = 332.663045607316, Press = -10.1706091697053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11056.805   -11056.805   -11232.488   -11232.488    339.87168    339.87168    69933.322    69933.322   -1958.4314   -1958.4314 
    9000   -11060.315   -11060.315    -11230.24    -11230.24    328.73093    328.73093    69734.903    69734.903    1404.4888    1404.4888 
Loop time of 30.4071 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.841 ns/day, 8.446 hours/ns, 32.887 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.786     | 29.786     | 29.786     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088765   | 0.088765   | 0.088765   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49231    | 0.49231    | 0.49231    |   0.0 |  1.62
Other   |            | 0.0402     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533812 ave 533812 max 533812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533812
Ave neighs/atom = 133.453
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 = 332.678631145728, Press = -5.81538336447791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11060.315   -11060.315    -11230.24    -11230.24    328.73093    328.73093    69734.903    69734.903    1404.4888    1404.4888 
   10000   -11058.279   -11058.279   -11230.494   -11230.494    333.16264    333.16264    69805.926    69805.926    253.47919    253.47919 
Loop time of 30.2439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.401 hours/ns, 33.065 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.463     | 29.463     | 29.463     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11901    | 0.11901    | 0.11901    |   0.0 |  0.39
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.60128    | 0.60128    | 0.60128    |   0.0 |  1.99
Other   |            | 0.0604     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  534178 ave 534178 max 534178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534178
Ave neighs/atom = 133.544
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 = 332.910807438553, Press = -6.11766140415294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11058.279   -11058.279   -11230.494   -11230.494    333.16264    333.16264    69805.926    69805.926    253.47919    253.47919 
   11000    -11060.74    -11060.74   -11229.793   -11229.793    327.04586    327.04586    69836.033    69836.033   -166.22283   -166.22283 
Loop time of 29.5555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.210 hours/ns, 33.835 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.894     | 28.894     | 28.894     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13942    | 0.13942    | 0.13942    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50213    | 0.50213    | 0.50213    |   0.0 |  1.70
Other   |            | 0.0202     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533836 ave 533836 max 533836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533836
Ave neighs/atom = 133.459
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 = 333.308028890632, Press = -0.641270540580618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11060.74    -11060.74   -11229.793   -11229.793    327.04586    327.04586    69836.033    69836.033   -166.22283   -166.22283 
   12000   -11059.107   -11059.107   -11233.125   -11233.125    336.64995    336.64995    69793.952    69793.952    128.04431    128.04431 
Loop time of 30.0047 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.880 ns/day, 8.335 hours/ns, 33.328 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.35      | 29.35      | 29.35      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13199    | 0.13199    | 0.13199    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46241    | 0.46241    | 0.46241    |   0.0 |  1.54
Other   |            | 0.05997    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533982 ave 533982 max 533982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533982
Ave neighs/atom = 133.495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.3392054028, Press = -11.4700709190376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11059.107   -11059.107   -11233.125   -11233.125    336.64995    336.64995    69793.952    69793.952    128.04431    128.04431 
   13000   -11062.867   -11062.867     -11233.9     -11233.9    330.87526    330.87526    69880.566    69880.566   -1288.1728   -1288.1728 
Loop time of 30.8088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.558 hours/ns, 32.458 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.046     | 30.046     | 30.046     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17929    | 0.17929    | 0.17929    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49261    | 0.49261    | 0.49261    |   0.0 |  1.60
Other   |            | 0.09069    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  534192 ave 534192 max 534192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534192
Ave neighs/atom = 133.548
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 = 333.364573877857, Press = 2.19461203313447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11062.867   -11062.867     -11233.9     -11233.9    330.87526    330.87526    69880.566    69880.566   -1288.1728   -1288.1728 
   14000   -11053.837   -11053.837   -11229.229   -11229.229     339.3082     339.3082    69765.095    69765.095    1142.7695    1142.7695 
Loop time of 30.0218 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.878 ns/day, 8.339 hours/ns, 33.309 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.23      | 29.23      | 29.23      |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15905    | 0.15905    | 0.15905    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5921     | 0.5921     | 0.5921     |   0.0 |  1.97
Other   |            | 0.04017    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533866 ave 533866 max 533866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533866
Ave neighs/atom = 133.466
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 = 333.475945880137, Press = -3.79197516662564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11053.837   -11053.837   -11229.229   -11229.229     339.3082     339.3082    69765.095    69765.095    1142.7695    1142.7695 
   15000   -11060.335   -11060.335   -11233.733   -11233.733    335.45111    335.45111    69849.751    69849.751    -881.7033    -881.7033 
Loop time of 30.1323 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.867 ns/day, 8.370 hours/ns, 33.187 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.57      | 29.57      | 29.57      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079207   | 0.079207   | 0.079207   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42253    | 0.42253    | 0.42253    |   0.0 |  1.40
Other   |            | 0.06031    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  534006 ave 534006 max 534006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534006
Ave neighs/atom = 133.501
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 = 333.607182174775, Press = -5.98825774548505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11060.335   -11060.335   -11233.733   -11233.733    335.45111    335.45111    69849.751    69849.751    -881.7033    -881.7033 
   16000   -11056.656   -11056.656   -11231.066   -11231.066    337.40739    337.40739    69770.881    69770.881    735.26505    735.26505 
Loop time of 29.6113 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.918 ns/day, 8.225 hours/ns, 33.771 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.03      | 29.03      | 29.03      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078604   | 0.078604   | 0.078604   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46258    | 0.46258    | 0.46258    |   0.0 |  1.56
Other   |            | 0.04002    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533850 ave 533850 max 533850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533850
Ave neighs/atom = 133.463
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 = 333.599157645556, Press = 0.636302642476032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11056.656   -11056.656   -11231.066   -11231.066    337.40739    337.40739    69770.881    69770.881    735.26505    735.26505 
   17000   -11059.641   -11059.641   -11229.138   -11229.138    327.90331    327.90331    69814.371    69814.371    201.23266    201.23266 
Loop time of 28.3142 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.051 ns/day, 7.865 hours/ns, 35.318 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.773     | 27.773     | 27.773     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11873    | 0.11873    | 0.11873    |   0.0 |  0.42
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.40197    | 0.40197    | 0.40197    |   0.0 |  1.42
Other   |            | 0.02067    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533900 ave 533900 max 533900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533900
Ave neighs/atom = 133.475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.696608575164, Press = -2.51853138294661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11059.641   -11059.641   -11229.138   -11229.138    327.90331    327.90331    69814.371    69814.371    201.23266    201.23266 
   18000   -11058.097   -11058.097   -11230.952   -11230.952    334.40108    334.40108    69851.401    69851.401   -506.15761   -506.15761 
Loop time of 30.4214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.840 ns/day, 8.450 hours/ns, 32.872 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.738     | 29.738     | 29.738     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13975    | 0.13975    | 0.13975    |   0.0 |  0.46
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50336    | 0.50336    | 0.50336    |   0.0 |  1.65
Other   |            | 0.04041    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  534072 ave 534072 max 534072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534072
Ave neighs/atom = 133.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.625609816941, Press = 3.05968394893425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11058.097   -11058.097   -11230.952   -11230.952    334.40108    334.40108    69851.401    69851.401   -506.15761   -506.15761 
   19000   -11067.009   -11067.009   -11236.151   -11236.151    327.21478    327.21478    69782.604    69782.604   -114.84286   -114.84286 
Loop time of 28.8624 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.017 hours/ns, 34.647 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.331     | 28.331     | 28.331     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11961    | 0.11961    | 0.11961    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37223    | 0.37223    | 0.37223    |   0.0 |  1.29
Other   |            | 0.04001    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  533984 ave 533984 max 533984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533984
Ave neighs/atom = 133.496
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 = 333.639761237458, Press = -4.30088198999503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11067.009   -11067.009   -11236.151   -11236.151    327.21478    327.21478    69782.604    69782.604   -114.84286   -114.84286 
   20000   -11060.886   -11060.886   -11230.957   -11230.957     329.0125     329.0125    69809.193    69809.193    80.898822    80.898822 
Loop time of 28.7676 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.003 ns/day, 7.991 hours/ns, 34.761 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.252     | 28.252     | 28.252     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11909    | 0.11909    | 0.11909    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33627    | 0.33627    | 0.33627    |   0.0 |  1.17
Other   |            | 0.0603     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  534290 ave 534290 max 534290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534290
Ave neighs/atom = 133.572
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 = 333.52084080703, Press = -0.836362110408646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11060.886   -11060.886   -11230.957   -11230.957     329.0125     329.0125    69809.193    69809.193    80.898822    80.898822 
   21000   -11056.687   -11056.687   -11229.907   -11229.907     335.1047     335.1047    69811.035    69811.035    297.91903    297.91903 
Loop time of 29.2139 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.957 ns/day, 8.115 hours/ns, 34.230 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.67      | 28.67      | 28.67      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098809   | 0.098809   | 0.098809   |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39575    | 0.39575    | 0.39575    |   0.0 |  1.35
Other   |            | 0.04932    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  533854 ave 533854 max 533854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533854
Ave neighs/atom = 133.464
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 = 333.60444534132, Press = -2.14861240527199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11056.687   -11056.687   -11229.907   -11229.907     335.1047     335.1047    69811.035    69811.035    297.91903    297.91903 
   22000   -11063.977   -11063.977   -11234.798   -11234.798    330.46415    330.46415    69747.676    69747.676    621.67296    621.67296 
Loop time of 29.5369 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.925 ns/day, 8.205 hours/ns, 33.856 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.663     | 28.663     | 28.663     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27105    | 0.27105    | 0.27105    |   0.0 |  0.92
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54257    | 0.54257    | 0.54257    |   0.0 |  1.84
Other   |            | 0.0603     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533876 ave 533876 max 533876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533876
Ave neighs/atom = 133.469
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 = 333.556411635833, Press = -2.52524959209118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11063.977   -11063.977   -11234.798   -11234.798    330.46415    330.46415    69747.676    69747.676    621.67296    621.67296 
   23000    -11057.35    -11057.35   -11234.568   -11234.568    342.84012    342.84012    69937.606    69937.606    -2262.161    -2262.161 
Loop time of 29.4157 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.937 ns/day, 8.171 hours/ns, 33.995 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.823     | 28.823     | 28.823     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09858    | 0.09858    | 0.09858    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45354    | 0.45354    | 0.45354    |   0.0 |  1.54
Other   |            | 0.04035    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534174 ave 534174 max 534174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534174
Ave neighs/atom = 133.543
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 = 333.431476360258, Press = -1.69008658417194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -11057.35    -11057.35   -11234.568   -11234.568    342.84012    342.84012    69937.606    69937.606    -2262.161    -2262.161 
   24000   -11060.611   -11060.611   -11232.708   -11232.708    332.93327    332.93327    69682.079    69682.079    1960.3451    1960.3451 
Loop time of 28.1743 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.067 ns/day, 7.826 hours/ns, 35.493 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.67      | 27.67      | 27.67      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079293   | 0.079293   | 0.079293   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40404    | 0.40404    | 0.40404    |   0.0 |  1.43
Other   |            | 0.02082    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533682 ave 533682 max 533682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533682
Ave neighs/atom = 133.421
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 = 333.425710613444, Press = -0.13098198579422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11060.611   -11060.611   -11232.708   -11232.708    332.93327    332.93327    69682.079    69682.079    1960.3451    1960.3451 
   25000   -11056.356   -11056.356   -11229.769   -11229.769    335.47918    335.47918    69852.361    69852.361   -407.31911   -407.31911 
Loop time of 28.2875 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.054 ns/day, 7.858 hours/ns, 35.351 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.726     | 27.726     | 27.726     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13881    | 0.13881    | 0.13881    |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38199    | 0.38199    | 0.38199    |   0.0 |  1.35
Other   |            | 0.04041    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534306 ave 534306 max 534306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534306
Ave neighs/atom = 133.577
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 = 333.429821451845, Press = -2.71105565313922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11056.356   -11056.356   -11229.769   -11229.769    335.47918    335.47918    69852.361    69852.361   -407.31911   -407.31911 
   26000   -11056.128   -11056.128   -11232.559   -11232.559    341.31645    341.31645    69755.753    69755.753    833.77292    833.77292 
Loop time of 27.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.178 ns/day, 7.552 hours/ns, 36.784 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    | 26.684     | 26.684     | 26.684     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058697   | 0.058697   | 0.058697   |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40234    | 0.40234    | 0.40234    |   0.0 |  1.48
Other   |            | 0.04061    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 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:  533702 ave 533702 max 533702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533702
Ave neighs/atom = 133.425
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 = 333.428143293576, Press = -0.22196024939144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11056.128   -11056.128   -11232.559   -11232.559    341.31645    341.31645    69755.753    69755.753    833.77292    833.77292 
   27000   -11064.334   -11064.334   -11233.448   -11233.448      327.162      327.162    69792.995    69792.995    72.656934    72.656934 
Loop time of 25.0169 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.973 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.435     | 24.435     | 24.435     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058769   | 0.058769   | 0.058769   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48254    | 0.48254    | 0.48254    |   0.0 |  1.93
Other   |            | 0.04007    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534096 ave 534096 max 534096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534096
Ave neighs/atom = 133.524
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 = 333.329306772423, Press = -1.30644928256574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11064.334   -11064.334   -11233.448   -11233.448      327.162      327.162    69792.995    69792.995    72.656934    72.656934 
   28000   -11059.477   -11059.477   -11231.645   -11231.645    333.07049    333.07049    69801.126    69801.126     193.9642     193.9642 
Loop time of 25.2253 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.425 ns/day, 7.007 hours/ns, 39.643 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    | 24.784     | 24.784     | 24.784     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098603   | 0.098603   | 0.098603   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32231    | 0.32231    | 0.32231    |   0.0 |  1.28
Other   |            | 0.01998    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533968 ave 533968 max 533968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533968
Ave neighs/atom = 133.492
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 = 333.340711224874, Press = 0.356921719827828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11059.477   -11059.477   -11231.645   -11231.645    333.07049    333.07049    69801.126    69801.126     193.9642     193.9642 
   29000   -11061.607   -11061.607   -11234.859   -11234.859    335.16817    335.16817    69680.702    69680.702    1787.3006    1787.3006 
Loop time of 25.5028 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.388 ns/day, 7.084 hours/ns, 39.211 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.859     | 24.859     | 24.859     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085235   | 0.085235   | 0.085235   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51808    | 0.51808    | 0.51808    |   0.0 |  2.03
Other   |            | 0.04013    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  534150 ave 534150 max 534150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534150
Ave neighs/atom = 133.537
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 = 333.275630971911, Press = -2.00645554444345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11061.607   -11061.607   -11234.859   -11234.859    335.16817    335.16817    69680.702    69680.702    1787.3006    1787.3006 
   30000     -11058.4     -11058.4   -11231.475   -11231.475    334.82688    334.82688    69862.869    69862.869   -755.33528   -755.33528 
Loop time of 25.6759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.365 ns/day, 7.132 hours/ns, 38.947 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.044     | 25.044     | 25.044     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13845    | 0.13845    | 0.13845    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42128    | 0.42128    | 0.42128    |   0.0 |  1.64
Other   |            | 0.07162    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534550 ave 534550 max 534550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534550
Ave neighs/atom = 133.637
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 = 333.259555313901, Press = 0.896880117048851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000     -11058.4     -11058.4   -11231.475   -11231.475    334.82688    334.82688    69862.869    69862.869   -755.33528   -755.33528 
   31000   -11063.913   -11063.913   -11233.964   -11233.964    328.97482    328.97482    69725.676    69725.676    1045.3425    1045.3425 
Loop time of 24.6406 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.845 hours/ns, 40.583 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.218     | 24.218     | 24.218     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038116   | 0.038116   | 0.038116   |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36415    | 0.36415    | 0.36415    |   0.0 |  1.48
Other   |            | 0.02026    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  533906 ave 533906 max 533906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533906
Ave neighs/atom = 133.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.237596165382, Press = -1.57936867390965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11063.913   -11063.913   -11233.964   -11233.964    328.97482    328.97482    69725.676    69725.676    1045.3425    1045.3425 
   32000   -11050.879   -11050.879    -11227.86    -11227.86    342.38239    342.38239     69842.16     69842.16    98.369053    98.369053 
Loop time of 26.8606 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.217 ns/day, 7.461 hours/ns, 37.229 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    | 26.349     | 26.349     | 26.349     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078211   | 0.078211   | 0.078211   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.393      | 0.393      | 0.393      |   0.0 |  1.46
Other   |            | 0.04028    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534262 ave 534262 max 534262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534262
Ave neighs/atom = 133.565
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 = 333.257918010732, Press = -1.08529346592262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11050.879   -11050.879    -11227.86    -11227.86    342.38239    342.38239     69842.16     69842.16    98.369053    98.369053 
   33000   -11061.748   -11061.748   -11233.294   -11233.294    331.86736    331.86736    69788.057    69788.057    188.20662    188.20662 
Loop time of 24.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.464 ns/day, 6.929 hours/ns, 40.088 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.494     | 24.494     | 24.494     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1082     | 0.1082     | 0.1082     |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32209    | 0.32209    | 0.32209    |   0.0 |  1.29
Other   |            | 0.02016    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533886 ave 533886 max 533886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533886
Ave neighs/atom = 133.471
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 = 333.302665440548, Press = -0.519606201423121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11061.748   -11061.748   -11233.294   -11233.294    331.86736    331.86736    69788.057    69788.057    188.20662    188.20662 
   34000   -11058.092   -11058.092   -11230.299   -11230.299    333.14556    333.14556    69886.115    69886.115   -989.47386   -989.47386 
Loop time of 25.1707 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.433 ns/day, 6.992 hours/ns, 39.729 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.714     | 24.714     | 24.714     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058374   | 0.058374   | 0.058374   |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37826    | 0.37826    | 0.37826    |   0.0 |  1.50
Other   |            | 0.02038    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534058 ave 534058 max 534058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534058
Ave neighs/atom = 133.514
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 = 333.324853311807, Press = -0.751757445734194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -11058.092   -11058.092   -11230.299   -11230.299    333.14556    333.14556    69886.115    69886.115   -989.47386   -989.47386 
   35000    -11057.34    -11057.34    -11232.61    -11232.61     339.0713     339.0713    69717.071    69717.071    1451.4821    1451.4821 
Loop time of 25.1398 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.437 ns/day, 6.983 hours/ns, 39.778 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.755     | 24.755     | 24.755     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073278   | 0.073278   | 0.073278   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27127    | 0.27127    | 0.27127    |   0.0 |  1.08
Other   |            | 0.0401     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533554 ave 533554 max 533554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533554
Ave neighs/atom = 133.388
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 = 333.303909893138, Press = -1.64453923882274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -11057.34    -11057.34    -11232.61    -11232.61     339.0713     339.0713    69717.071    69717.071    1451.4821    1451.4821 
   36000   -11060.298   -11060.298   -11234.996   -11234.996    337.96528    337.96528    69856.709    69856.709    -1110.958    -1110.958 
Loop time of 24.8727 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.909 hours/ns, 40.205 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.232     | 24.232     | 24.232     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11845    | 0.11845    | 0.11845    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46228    | 0.46228    | 0.46228    |   0.0 |  1.86
Other   |            | 0.06025    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534050 ave 534050 max 534050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534050
Ave neighs/atom = 133.512
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
69809.3578604215

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0