# 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 3.587871603667736*${_u_distance}
variable latticeconst_converted equal 3.587871603667736*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58787160366774
Lattice spacing in x,y,z = 3.58787 3.58787 3.58787
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000509977 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46186.0348249129    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*1*${_u_distance})
variable      V0_metal equal 46186.0348249129/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46186.0348249129*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46186.0348249129 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.23106
  ghost atom cutoff = 8.23106
  binsize = 4.11553, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.23106
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -13934.1     -13934.1   -14085.633   -14085.633       293.15       293.15    46186.035    46186.035     3504.363     3504.363 
    1000   -13766.679   -13766.679   -13919.834   -13919.834    296.28735    296.28735    47041.282    47041.282   -245.14527   -245.14527 
Loop time of 99.5025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.640 hours/ns, 10.050 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    | 98.951     | 98.951     | 98.951     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17192    | 0.17192    | 0.17192    |   0.0 |  0.17
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31836    | 0.31836    | 0.31836    |   0.0 |  0.32
Other   |            | 0.0614     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13766.679   -13766.679   -13919.834   -13919.834    296.28735    296.28735    47041.282    47041.282   -245.14527   -245.14527 
    2000   -13783.395   -13783.395   -13931.139   -13931.139    285.82038    285.82038    46966.993    46966.993    272.02603    272.02603 
Loop time of 96.6337 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.843 hours/ns, 10.348 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.253     | 96.253     | 96.253     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072424   | 0.072424   | 0.072424   |   0.0 |  0.07
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.26714    | 0.26714    | 0.26714    |   0.0 |  0.28
Other   |            | 0.04131    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793626 ave 793626 max 793626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793626
Ave neighs/atom = 198.406
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13783.395   -13783.395   -13931.139   -13931.139    285.82038    285.82038    46966.993    46966.993    272.02603    272.02603 
    3000   -13772.157   -13772.157   -13922.758   -13922.758    291.34705    291.34705    47052.676    47052.676    -1012.036    -1012.036 
Loop time of 84.5878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.497 hours/ns, 11.822 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.116     | 84.116     | 84.116     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17299    | 0.17299    | 0.17299    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25734    | 0.25734    | 0.25734    |   0.0 |  0.30
Other   |            | 0.04131    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794492 ave 794492 max 794492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794492
Ave neighs/atom = 198.623
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13772.157   -13772.157   -13922.758   -13922.758    291.34705    291.34705    47052.676    47052.676    -1012.036    -1012.036 
    4000   -13782.091   -13782.091   -13932.231   -13932.231    290.45472    290.45472    46931.891    46931.891    1279.4035    1279.4035 
Loop time of 98.1917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.275 hours/ns, 10.184 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    | 97.775     | 97.775     | 97.775     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091542   | 0.091542   | 0.091542   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.26408    | 0.26408    | 0.26408    |   0.0 |  0.27
Other   |            | 0.06119    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793420 ave 793420 max 793420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793420
Ave neighs/atom = 198.355
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13782.091   -13782.091   -13932.231   -13932.231    290.45472    290.45472    46931.891    46931.891    1279.4035    1279.4035 
    5000   -13773.677   -13773.677   -13924.026   -13924.026    290.85978    290.85978    47042.047    47042.047    -892.5314    -892.5314 
Loop time of 98.2244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.285 hours/ns, 10.181 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    | 97.814     | 97.814     | 97.814     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07133    | 0.07133    | 0.07133    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31863    | 0.31863    | 0.31863    |   0.0 |  0.32
Other   |            | 0.02082    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795120 ave 795120 max 795120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795120
Ave neighs/atom = 198.78
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 = 297.338018756564, Press = 146.043264823158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13773.677   -13773.677   -13924.026   -13924.026    290.85978    290.85978    47042.047    47042.047    -892.5314    -892.5314 
    6000   -13780.089   -13780.089   -13931.232   -13931.232    292.39615    292.39615    46964.247    46964.247     403.7635     403.7635 
Loop time of 97.5695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.103 hours/ns, 10.249 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    | 97.208     | 97.208     | 97.208     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051793   | 0.051793   | 0.051793   |   0.0 |  0.05
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25901    | 0.25901    | 0.25901    |   0.0 |  0.27
Other   |            | 0.05103    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793650 ave 793650 max 793650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793650
Ave neighs/atom = 198.412
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.094284209901, Press = -1.31526304915863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13780.089   -13780.089   -13931.232   -13931.232    292.39615    292.39615    46964.247    46964.247     403.7635     403.7635 
    7000   -13775.652   -13775.652   -13925.924   -13925.924    290.71099    290.71099    47016.343    47016.343   -373.43749   -373.43749 
Loop time of 93.9425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.920 ns/day, 26.095 hours/ns, 10.645 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.511     | 93.511     | 93.511     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27908    | 0.27908    | 0.27908    |   0.0 |  0.30
Other   |            | 0.02083    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794388 ave 794388 max 794388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794388
Ave neighs/atom = 198.597
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.406367593545, Press = 11.8573690373509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13775.652   -13775.652   -13925.924   -13925.924    290.71099    290.71099    47016.343    47016.343   -373.43749   -373.43749 
    8000   -13775.801   -13775.801   -13929.877   -13929.877    298.07023    298.07023    46977.605    46977.605     349.8138     349.8138 
Loop time of 103.318 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.836 ns/day, 28.699 hours/ns, 9.679 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.8      | 102.8      | 102.8      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091954   | 0.091954   | 0.091954   |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34112    | 0.34112    | 0.34112    |   0.0 |  0.33
Other   |            | 0.08098    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793708 ave 793708 max 793708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793708
Ave neighs/atom = 198.427
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.164779414563, Press = -9.55089998374722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13775.801   -13775.801   -13929.877   -13929.877    298.07023    298.07023    46977.605    46977.605     349.8138     349.8138 
    9000   -13778.492   -13778.492   -13929.904   -13929.904    292.91665    292.91665    47018.527    47018.527   -975.82764   -975.82764 
Loop time of 105.671 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.353 hours/ns, 9.463 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.2      | 105.2      | 105.2      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33764    | 0.33764    | 0.33764    |   0.0 |  0.32
Other   |            | 0.02076    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794488 ave 794488 max 794488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794488
Ave neighs/atom = 198.622
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.363910729879, Press = 13.4717567826428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13778.492   -13778.492   -13929.904   -13929.904    292.91665    292.91665    47018.527    47018.527   -975.82764   -975.82764 
   10000   -13782.229   -13782.229   -13929.521   -13929.521    284.94728    284.94728    46974.258    46974.258    327.82704    327.82704 
Loop time of 107.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.750 hours/ns, 9.337 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17132    | 0.17132    | 0.17132    |   0.0 |  0.16
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.29802    | 0.29802    | 0.29802    |   0.0 |  0.28
Other   |            | 0.04253    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794128 ave 794128 max 794128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794128
Ave neighs/atom = 198.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.995998385028, Press = -6.69997825730799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13782.229   -13782.229   -13929.521   -13929.521    284.94728    284.94728    46974.258    46974.258    327.82704    327.82704 
   11000   -13776.723   -13776.723   -13928.065   -13928.065    292.78155    292.78155    46992.052    46992.052     56.61021     56.61021 
Loop time of 127.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.388 hours/ns, 7.849 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    | 126.83     | 126.83     | 126.83     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36778    | 0.36778    | 0.36778    |   0.0 |  0.29
Other   |            | 0.0662     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794324 ave 794324 max 794324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794324
Ave neighs/atom = 198.581
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.9326011742, Press = 6.6609953331666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13776.723   -13776.723   -13928.065   -13928.065    292.78155    292.78155    46992.052    46992.052     56.61021     56.61021 
   12000   -13780.694   -13780.694   -13928.556   -13928.556    286.04815    286.04815    46992.843    46992.843   -43.330459   -43.330459 
Loop time of 126.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.242 hours/ns, 7.882 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    | 126.2      | 126.2      | 126.2      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1513     | 0.1513     | 0.1513     |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49662    | 0.49662    | 0.49662    |   0.0 |  0.39
Other   |            | 0.02082    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794252 ave 794252 max 794252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794252
Ave neighs/atom = 198.563
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.834848390836, Press = -3.16835491037954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13780.694   -13780.694   -13928.556   -13928.556    286.04815    286.04815    46992.843    46992.843   -43.330459   -43.330459 
   13000   -13774.056   -13774.056   -13926.586   -13926.586    295.07926    295.07926    46952.737    46952.737    1443.5595    1443.5595 
Loop time of 121.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.794 hours/ns, 8.220 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.15     | 121.15     | 121.15     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10096    | 0.10096    | 0.10096    |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35754    | 0.35754    | 0.35754    |   0.0 |  0.29
Other   |            | 0.05088    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794352 ave 794352 max 794352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794352
Ave neighs/atom = 198.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.966728421571, Press = 3.30295964057241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13774.056   -13774.056   -13926.586   -13926.586    295.07926    295.07926    46952.737    46952.737    1443.5595    1443.5595 
   14000   -13777.303   -13777.303   -13927.254   -13927.254    290.08944    290.08944    47028.549    47028.549   -924.06546   -924.06546 
Loop time of 121.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.711 ns/day, 33.740 hours/ns, 8.233 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.09     | 121.09     | 121.09     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093768   | 0.093768   | 0.093768   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25976    | 0.25976    | 0.25976    |   0.0 |  0.21
Other   |            | 0.02058    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794484 ave 794484 max 794484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794484
Ave neighs/atom = 198.621
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.021915729308, Press = 4.34653178225984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13777.303   -13777.303   -13927.254   -13927.254    290.08944    290.08944    47028.549    47028.549   -924.06546   -924.06546 
   15000    -13775.38    -13775.38   -13927.355   -13927.355      294.005      294.005    46970.469    46970.469    790.17921    790.17921 
Loop time of 119.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.201 hours/ns, 8.366 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.04     | 119.04     | 119.04     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19076    | 0.19076    | 0.19076    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27655    | 0.27655    | 0.27655    |   0.0 |  0.23
Other   |            | 0.02072    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793962 ave 793962 max 793962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793962
Ave neighs/atom = 198.49
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.223796164242, Press = -4.02100384636838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13775.38    -13775.38   -13927.355   -13927.355      294.005      294.005    46970.469    46970.469    790.17921    790.17921 
   16000    -13777.03    -13777.03   -13928.497   -13928.497     293.0238     293.0238    46991.171    46991.171    53.223845    53.223845 
Loop time of 119.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.162 hours/ns, 8.376 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.85     | 118.85     | 118.85     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18089    | 0.18089    | 0.18089    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31645    | 0.31645    | 0.31645    |   0.0 |  0.27
Other   |            | 0.04063    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794310 ave 794310 max 794310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794310
Ave neighs/atom = 198.577
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 = 293.332318726611, Press = 3.53622064467265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13777.03    -13777.03   -13928.497   -13928.497     293.0238     293.0238    46991.171    46991.171    53.223845    53.223845 
   17000    -13777.36    -13777.36   -13927.995   -13927.995    291.41473    291.41473    46978.312    46978.312    480.02117    480.02117 
Loop time of 119.601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.222 hours/ns, 8.361 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.02     | 119.02     | 119.02     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11142    | 0.11142    | 0.11142    |   0.0 |  0.09
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38352    | 0.38352    | 0.38352    |   0.0 |  0.32
Other   |            | 0.08091    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794382 ave 794382 max 794382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794382
Ave neighs/atom = 198.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.279150642301, Press = -2.09836318242373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13777.36    -13777.36   -13927.995   -13927.995    291.41473    291.41473    46978.312    46978.312    480.02117    480.02117 
   18000   -13774.031   -13774.031   -13927.521   -13927.521    296.93599    296.93599    47004.029    47004.029   -146.80955   -146.80955 
Loop time of 115.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.122 hours/ns, 8.648 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.14     | 115.14     | 115.14     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050534   | 0.050534   | 0.050534   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40729    | 0.40729    | 0.40729    |   0.0 |  0.35
Other   |            | 0.04054    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794254 ave 794254 max 794254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794254
Ave neighs/atom = 198.564
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.293467907006, Press = 3.15938453708745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13774.031   -13774.031   -13927.521   -13927.521    296.93599    296.93599    47004.029    47004.029   -146.80955   -146.80955 
   19000    -13781.22    -13781.22   -13932.232   -13932.232    292.14223    292.14223    46989.049    46989.049   -375.47734   -375.47734 
Loop time of 116.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.247 hours/ns, 8.614 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.36     | 115.36     | 115.36     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1511     | 0.1511     | 0.1511     |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53844    | 0.53844    | 0.53844    |   0.0 |  0.46
Other   |            | 0.0408     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794154 ave 794154 max 794154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794154
Ave neighs/atom = 198.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.252919039841, Press = -1.54173804068477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13781.22    -13781.22   -13932.232   -13932.232    292.14223    292.14223    46989.049    46989.049   -375.47734   -375.47734 
   20000   -13776.017   -13776.017   -13927.844   -13927.844    293.72029    293.72029    47008.815    47008.815    -384.4482    -384.4482 
Loop time of 118.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.013 hours/ns, 8.414 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.34     | 118.34     | 118.34     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13127    | 0.13127    | 0.13127    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29809    | 0.29809    | 0.29809    |   0.0 |  0.25
Other   |            | 0.08081    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794690 ave 794690 max 794690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794690
Ave neighs/atom = 198.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.173602722056, Press = 1.41498549750775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13776.017   -13776.017   -13927.844   -13927.844    293.72029    293.72029    47008.815    47008.815    -384.4482    -384.4482 
   21000   -13780.092   -13780.092   -13931.305   -13931.305    292.53298    292.53298    46986.895    46986.895   -205.15452   -205.15452 
Loop time of 114.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.852 hours/ns, 8.721 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.16     | 114.16     | 114.16     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11104    | 0.11104    | 0.11104    |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35319    | 0.35319    | 0.35319    |   0.0 |  0.31
Other   |            | 0.04088    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794238 ave 794238 max 794238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794238
Ave neighs/atom = 198.56
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.181888187983, Press = -0.775836733364041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13780.092   -13780.092   -13931.305   -13931.305    292.53298    292.53298    46986.895    46986.895   -205.15452   -205.15452 
   22000   -13772.091   -13772.091   -13925.515   -13925.515    296.80962    296.80962    47008.619    47008.619   -9.5450711   -9.5450711 
Loop time of 110.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.732 hours/ns, 9.039 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    | 110.25     | 110.25     | 110.25     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071045   | 0.071045   | 0.071045   |   0.0 |  0.06
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27546    | 0.27546    | 0.27546    |   0.0 |  0.25
Other   |            | 0.04076    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794518 ave 794518 max 794518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794518
Ave neighs/atom = 198.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.257260419417, Press = 0.334778224740383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13772.091   -13772.091   -13925.515   -13925.515    296.80962    296.80962    47008.619    47008.619   -9.5450711   -9.5450711 
   23000   -13781.358   -13781.358   -13929.875   -13929.875    287.31446    287.31446    47026.049    47026.049   -1189.8713   -1189.8713 
Loop time of 105.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.820 ns/day, 29.270 hours/ns, 9.490 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.88     | 104.88     | 104.88     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091013   | 0.091013   | 0.091013   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36483    | 0.36483    | 0.36483    |   0.0 |  0.35
Other   |            | 0.04081    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  793920 ave 793920 max 793920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793920
Ave neighs/atom = 198.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.270335058158, Press = -1.09551202003505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13781.358   -13781.358   -13929.875   -13929.875    287.31446    287.31446    47026.049    47026.049   -1189.8713   -1189.8713 
   24000   -13775.811   -13775.811   -13929.422   -13929.422    297.17244    297.17244    46924.998    46924.998    1956.7127    1956.7127 
Loop time of 98.3203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.911     | 97.911     | 97.911     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13126    | 0.13126    | 0.13126    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25691    | 0.25691    | 0.25691    |   0.0 |  0.26
Other   |            | 0.02091    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  794152 ave 794152 max 794152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 794152
Ave neighs/atom = 198.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.249497148176, Press = 0.330121827616409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13775.811   -13775.811   -13929.422   -13929.422    297.17244    297.17244    46924.998    46924.998    1956.7127    1956.7127 
   25000   -13778.514   -13778.514   -13927.109   -13927.109     287.4667     287.4667    47062.472    47062.472   -1946.0993   -1946.0993 
Loop time of 95.3878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.497 hours/ns, 10.484 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.795     | 94.795     | 94.795     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.151      | 0.151      | 0.151      |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40119    | 0.40119    | 0.40119    |   0.0 |  0.42
Other   |            | 0.04047    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  795006 ave 795006 max 795006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 795006
Ave neighs/atom = 198.751
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
46990.8596864311

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0