# 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 4.049696564674378*${_u_distance}
variable latticeconst_converted equal 4.049696564674378*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04969656467438
Lattice spacing in x,y,z = 4.0497 4.0497 4.0497
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.497 40.497 40.497)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000500917 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66415.1948248735    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*${_u_distance})
variable      V0_metal equal 66415.1948248735/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66415.1948248735*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66415.1948248735 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 = 7.60004
  ghost atom cutoff = 7.60004
  binsize = 3.80002, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.60004
      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     -13322.3     -13322.3   -13473.832   -13473.832       293.15       293.15    66415.195    66415.195     2436.979     2436.979 
    1000   -13145.083   -13145.083   -13302.429   -13302.429    304.39761    304.39761    68596.513    68596.513    14.229564    14.229564 
Loop time of 19.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.447 ns/day, 5.397 hours/ns, 51.472 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.926     | 18.926     | 18.926     |   0.0 | 97.42
Neigh   | 0.075443   | 0.075443   | 0.075443   |   0.0 |  0.39
Comm    | 0.10074    | 0.10074    | 0.10074    |   0.0 |  0.52
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28615    | 0.28615    | 0.28615    |   0.0 |  1.47
Other   |            | 0.03979    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412988 ave 412988 max 412988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412988
Ave neighs/atom = 103.247
Neighbor list builds = 3
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   -13145.083   -13145.083   -13302.429   -13302.429    304.39761    304.39761    68596.513    68596.513    14.229564    14.229564 
    2000   -13166.421   -13166.421   -13313.852   -13313.852    285.21531    285.21531    68422.547    68422.547    130.78108    130.78108 
Loop time of 18.5665 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.654 ns/day, 5.157 hours/ns, 53.860 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.196     | 18.196     | 18.196     |   0.0 | 98.00
Neigh   | 0.01514    | 0.01514    | 0.01514    |   0.0 |  0.08
Comm    | 0.056436   | 0.056436   | 0.056436   |   0.0 |  0.30
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.25932    | 0.25932    | 0.25932    |   0.0 |  1.40
Other   |            | 0.03983    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413564 ave 413564 max 413564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413564
Ave neighs/atom = 103.391
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 
    2000   -13166.421   -13166.421   -13313.852   -13313.852    285.21531    285.21531    68422.547    68422.547    130.78108    130.78108 
    3000   -13153.057   -13153.057   -13305.841   -13305.841    295.57129    295.57129    68554.656    68554.656   -210.20782   -210.20782 
Loop time of 19.1137 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.520 ns/day, 5.309 hours/ns, 52.319 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.699     | 18.699     | 18.699     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15008    | 0.15008    | 0.15008    |   0.0 |  0.79
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.22442    | 0.22442    | 0.22442    |   0.0 |  1.17
Other   |            | 0.03987    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414240 ave 414240 max 414240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414240
Ave neighs/atom = 103.56
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 = 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   -13153.057   -13153.057   -13305.841   -13305.841    295.57129    295.57129    68554.656    68554.656   -210.20782   -210.20782 
    4000   -13158.262   -13158.262   -13310.258   -13310.258    294.04677    294.04677    68535.158    68535.158   -593.85427   -593.85427 
Loop time of 19.362 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.462 ns/day, 5.378 hours/ns, 51.648 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.915     | 18.915     | 18.915     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042652   | 0.042652   | 0.042652   |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34476    | 0.34476    | 0.34476    |   0.0 |  1.78
Other   |            | 0.05988    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412806 ave 412806 max 412806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412806
Ave neighs/atom = 103.201
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   -13158.262   -13158.262   -13310.258   -13310.258    294.04677    294.04677    68535.158    68535.158   -593.85427   -593.85427 
    5000   -13159.547   -13159.547   -13310.031   -13310.031     291.1201     291.1201    68524.646    68524.646   -425.19702   -425.19702 
Loop time of 18.8765 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.577 ns/day, 5.243 hours/ns, 52.976 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.355     | 18.355     | 18.355     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070261   | 0.070261   | 0.070261   |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38611    | 0.38611    | 0.38611    |   0.0 |  2.05
Other   |            | 0.06499    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413126 ave 413126 max 413126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413126
Ave neighs/atom = 103.281
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 = 292.253570984439, Press = 75.2433382976691
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   -13159.547   -13159.547   -13310.031   -13310.031     291.1201     291.1201    68524.646    68524.646   -425.19702   -425.19702 
    6000   -13156.001   -13156.001   -13309.073   -13309.073    296.12793    296.12793     68461.17     68461.17    367.56445    367.56445 
Loop time of 19.6689 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.393 ns/day, 5.464 hours/ns, 50.842 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    | 19.128     | 19.128     | 19.128     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059873   | 0.059873   | 0.059873   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46092    | 0.46092    | 0.46092    |   0.0 |  2.34
Other   |            | 0.01993    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412482 ave 412482 max 412482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412482
Ave neighs/atom = 103.121
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 = 293.404146683216, Press = 21.8578384358008
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   -13156.001   -13156.001   -13309.073   -13309.073    296.12793    296.12793     68461.17     68461.17    367.56445    367.56445 
    7000   -13157.999   -13157.999   -13308.179   -13308.179    290.53258    290.53258    68446.907    68446.907     735.7636     735.7636 
Loop time of 20.1027 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.298 ns/day, 5.584 hours/ns, 49.745 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.577     | 19.577     | 19.577     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080652   | 0.080652   | 0.080652   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36509    | 0.36509    | 0.36509    |   0.0 |  1.82
Other   |            | 0.08031    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413610 ave 413610 max 413610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413610
Ave neighs/atom = 103.403
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 = 293.190861722622, Press = -4.55019783294148
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   -13157.999   -13157.999   -13308.179   -13308.179    290.53258    290.53258    68446.907    68446.907     735.7636     735.7636 
    8000    -13157.48    -13157.48   -13311.537   -13311.537    298.03345    298.03345    68492.092    68492.092   -173.74243   -173.74243 
Loop time of 18.6315 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.637 ns/day, 5.175 hours/ns, 53.673 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.203     | 18.203     | 18.203     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08009    | 0.08009    | 0.08009    |   0.0 |  0.43
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32826    | 0.32826    | 0.32826    |   0.0 |  1.76
Other   |            | 0.02002    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414506 ave 414506 max 414506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414506
Ave neighs/atom = 103.626
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 = 293.132654866738, Press = -2.12234686013965
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    -13157.48    -13157.48   -13311.537   -13311.537    298.03345    298.03345    68492.092    68492.092   -173.74243   -173.74243 
    9000   -13161.112   -13161.112   -13314.393   -13314.393    296.53366    296.53366    68498.164    68498.164   -648.55181   -648.55181 
Loop time of 18.4896 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.673 ns/day, 5.136 hours/ns, 54.084 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    | 17.987     | 17.987     | 17.987     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14031    | 0.14031    | 0.14031    |   0.0 |  0.76
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.32178    | 0.32178    | 0.32178    |   0.0 |  1.74
Other   |            | 0.04039    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413612 ave 413612 max 413612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413612
Ave neighs/atom = 103.403
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 = 293.277990860996, Press = -7.88800606329434
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   -13161.112   -13161.112   -13314.393   -13314.393    296.53366    296.53366    68498.164    68498.164   -648.55181   -648.55181 
   10000   -13157.979   -13157.979   -13309.108   -13309.108    292.37021    292.37021    68633.758    68633.758   -1523.5206   -1523.5206 
Loop time of 18.2615 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.731 ns/day, 5.073 hours/ns, 54.760 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.898     | 17.898     | 17.898     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090883   | 0.090883   | 0.090883   |   0.0 |  0.50
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.25249    | 0.25249    | 0.25249    |   0.0 |  1.38
Other   |            | 0.02008    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413140 ave 413140 max 413140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413140
Ave neighs/atom = 103.285
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 = 293.302159586266, Press = 1.97800909006952
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   -13157.979   -13157.979   -13309.108   -13309.108    292.37021    292.37021    68633.758    68633.758   -1523.5206   -1523.5206 
   11000   -13156.829   -13156.829   -13311.861   -13311.861     299.9202     299.9202    68497.453    68497.453   -371.95793   -371.95793 
Loop time of 17.7056 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.479 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.236     | 17.236     | 17.236     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12011    | 0.12011    | 0.12011    |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30882    | 0.30882    | 0.30882    |   0.0 |  1.74
Other   |            | 0.0402     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  411116 ave 411116 max 411116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411116
Ave neighs/atom = 102.779
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 = 293.043090284942, Press = 5.20250132844537
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   -13156.829   -13156.829   -13311.861   -13311.861     299.9202     299.9202    68497.453    68497.453   -371.95793   -371.95793 
   12000   -13159.207   -13159.207   -13311.379   -13311.379    294.38656    294.38656    68489.541    68489.541   -215.82323   -215.82323 
Loop time of 17.8947 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.883 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.353     | 17.353     | 17.353     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099657   | 0.099657   | 0.099657   |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42236    | 0.42236    | 0.42236    |   0.0 |  2.36
Other   |            | 0.01992    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413250 ave 413250 max 413250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413250
Ave neighs/atom = 103.312
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 = 293.115620413113, Press = 1.67313208500789
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   -13159.207   -13159.207   -13311.379   -13311.379    294.38656    294.38656    68489.541    68489.541   -215.82323   -215.82323 
   13000   -13157.971   -13157.971   -13308.949   -13308.949    292.07631    292.07631    68458.313    68458.313    480.97472    480.97472 
Loop time of 17.83 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.846 ns/day, 4.953 hours/ns, 56.085 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.291     | 17.291     | 17.291     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059731   | 0.059731   | 0.059731   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.41978    | 0.41978    | 0.41978    |   0.0 |  2.35
Other   |            | 0.05995    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413334 ave 413334 max 413334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413334
Ave neighs/atom = 103.334
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 = 292.929313660799, Press = 1.37793647845796
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   -13157.971   -13157.971   -13308.949   -13308.949    292.07631    292.07631    68458.313    68458.313    480.97472    480.97472 
   14000   -13158.499   -13158.499    -13307.19    -13307.19     287.6535     287.6535    68416.446    68416.446    1146.0253    1146.0253 
Loop time of 19.4885 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.433 ns/day, 5.413 hours/ns, 51.312 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.971     | 18.971     | 18.971     |   0.0 | 97.34
Neigh   | 0.035017   | 0.035017   | 0.035017   |   0.0 |  0.18
Comm    | 0.1022     | 0.1022     | 0.1022     |   0.0 |  0.52
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34065    | 0.34065    | 0.34065    |   0.0 |  1.75
Other   |            | 0.03988    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412918 ave 412918 max 412918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412918
Ave neighs/atom = 103.23
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 = 292.932183228548, Press = -2.05218910595987
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   -13158.499   -13158.499    -13307.19    -13307.19     287.6535     287.6535    68416.446    68416.446    1146.0253    1146.0253 
   15000   -13163.725   -13163.725   -13311.029   -13311.029    284.96923    284.96923    68464.303    68464.303    83.101989    83.101989 
Loop time of 17.7925 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.856 ns/day, 4.942 hours/ns, 56.203 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.344     | 17.344     | 17.344     |   0.0 | 97.48
Neigh   | 0.036396   | 0.036396   | 0.036396   |   0.0 |  0.20
Comm    | 0.060717   | 0.060717   | 0.060717   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31161    | 0.31161    | 0.31161    |   0.0 |  1.75
Other   |            | 0.04008    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414460 ave 414460 max 414460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414460
Ave neighs/atom = 103.615
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 = 292.750797785709, Press = -1.84009844182448
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   -13163.725   -13163.725   -13311.029   -13311.029    284.96923    284.96923    68464.303    68464.303    83.101989    83.101989 
   16000   -13155.374   -13155.374   -13308.164   -13308.164    295.58186    295.58186    68526.336    68526.336   -129.65213   -129.65213 
Loop time of 15.5582 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.553 ns/day, 4.322 hours/ns, 64.275 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.121     | 15.121     | 15.121     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059854   | 0.059854   | 0.059854   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33742    | 0.33742    | 0.33742    |   0.0 |  2.17
Other   |            | 0.04001    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413812 ave 413812 max 413812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413812
Ave neighs/atom = 103.453
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 = 292.786370353603, Press = 2.23902800909199
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   -13155.374   -13155.374   -13308.164   -13308.164    295.58186    295.58186    68526.336    68526.336   -129.65213   -129.65213 
   17000    -13159.66    -13159.66     -13312.8     -13312.8    296.26033    296.26033    68331.811    68331.811    1408.1021    1408.1021 
Loop time of 14.9681 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.772 ns/day, 4.158 hours/ns, 66.809 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.587     | 14.587     | 14.587     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080145   | 0.080145   | 0.080145   |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28039    | 0.28039    | 0.28039    |   0.0 |  1.87
Other   |            | 0.02027    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412804 ave 412804 max 412804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412804
Ave neighs/atom = 103.201
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 = 292.861376190127, Press = 0.143389547828528
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    -13159.66    -13159.66     -13312.8     -13312.8    296.26033    296.26033    68331.811    68331.811    1408.1021    1408.1021 
   18000   -13154.473   -13154.473   -13305.366   -13305.366    291.91342    291.91342    68539.393    68539.393    49.834656    49.834656 
Loop time of 16.4989 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.237 ns/day, 4.583 hours/ns, 60.610 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.066     | 16.066     | 16.066     |   0.0 | 97.38
Neigh   | 0.050431   | 0.050431   | 0.050431   |   0.0 |  0.31
Comm    | 0.040728   | 0.040728   | 0.040728   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2816     | 0.2816     | 0.2816     |   0.0 |  1.71
Other   |            | 0.06008    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412446 ave 412446 max 412446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412446
Ave neighs/atom = 103.112
Neighbor list builds = 2
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 = 292.773209454689, Press = -1.80160052555364
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   -13154.473   -13154.473   -13305.366   -13305.366    291.91342    291.91342    68539.393    68539.393    49.834656    49.834656 
   19000   -13155.315   -13155.315   -13306.957   -13306.957    293.36219    293.36219    68664.353    68664.353   -1370.1338   -1370.1338 
Loop time of 13.9788 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.181 ns/day, 3.883 hours/ns, 71.537 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.569     | 13.569     | 13.569     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039802   | 0.039802   | 0.039802   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35008    | 0.35008    | 0.35008    |   0.0 |  2.50
Other   |            | 0.01997    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413108 ave 413108 max 413108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413108
Ave neighs/atom = 103.277
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 = 292.817558661765, Press = 0.72562969618782
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   -13155.315   -13155.315   -13306.957   -13306.957    293.36219    293.36219    68664.353    68664.353   -1370.1338   -1370.1338 
   20000   -13158.613   -13158.613   -13308.914   -13308.914    290.76821    290.76821    68429.233    68429.233    796.05146    796.05146 
Loop time of 13.1472 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.572 ns/day, 3.652 hours/ns, 76.062 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.709     | 12.709     | 12.709     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080051   | 0.080051   | 0.080051   |   0.0 |  0.61
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29757    | 0.29757    | 0.29757    |   0.0 |  2.26
Other   |            | 0.06008    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  411620 ave 411620 max 411620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411620
Ave neighs/atom = 102.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.890523446158, Press = 1.51423215267757
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   -13158.613   -13158.613   -13308.914   -13308.914    290.76821    290.76821    68429.233    68429.233    796.05146    796.05146 
   21000   -13158.404   -13158.404   -13310.911   -13310.911    295.03525    295.03525    68493.153    68493.153   -147.68359   -147.68359 
Loop time of 12.9964 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.648 ns/day, 3.610 hours/ns, 76.945 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.648     | 12.648     | 12.648     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099989   | 0.099989   | 0.099989   |   0.0 |  0.77
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.20854    | 0.20854    | 0.20854    |   0.0 |  1.60
Other   |            | 0.04026    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414620 ave 414620 max 414620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414620
Ave neighs/atom = 103.655
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 = 292.867134076351, Press = -0.401235922023592
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   -13158.404   -13158.404   -13310.911   -13310.911    295.03525    295.03525    68493.153    68493.153   -147.68359   -147.68359 
   22000   -13157.317   -13157.317   -13307.897   -13307.897    291.30652    291.30652    68498.157    68498.157    159.51186    159.51186 
Loop time of 11.7089 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.379 ns/day, 3.252 hours/ns, 85.405 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.418     | 11.418     | 11.418     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040261   | 0.040261   | 0.040261   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23035    | 0.23035    | 0.23035    |   0.0 |  1.97
Other   |            | 0.02027    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413640 ave 413640 max 413640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413640
Ave neighs/atom = 103.41
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 = 292.834103535192, Press = 0.831993780022658
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   -13157.317   -13157.317   -13307.897   -13307.897    291.30652    291.30652    68498.157    68498.157    159.51186    159.51186 
   23000   -13156.462   -13156.462   -13311.374   -13311.374    299.68778    299.68778     68445.81     68445.81    277.29914    277.29914 
Loop time of 12.5426 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.889 ns/day, 3.484 hours/ns, 79.728 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.152     | 12.152     | 12.152     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080077   | 0.080077   | 0.080077   |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29009    | 0.29009    | 0.29009    |   0.0 |  2.31
Other   |            | 0.02031    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413256 ave 413256 max 413256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413256
Ave neighs/atom = 103.314
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 = 292.767986134396, Press = -0.527309261376113
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   -13156.462   -13156.462   -13311.374   -13311.374    299.68778    299.68778     68445.81     68445.81    277.29914    277.29914 
   24000   -13161.519   -13161.519   -13311.119   -13311.119    289.41038    289.41038    68493.732    68493.732   -281.97024   -281.97024 
Loop time of 11.6154 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.438 ns/day, 3.226 hours/ns, 86.093 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.304     | 11.304     | 11.304     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059448   | 0.059448   | 0.059448   |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22134    | 0.22134    | 0.22134    |   0.0 |  1.91
Other   |            | 0.03013    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413676 ave 413676 max 413676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413676
Ave neighs/atom = 103.419
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 = 292.778855689413, Press = 0.970198014940769
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   -13161.519   -13161.519   -13311.119   -13311.119    289.41038    289.41038    68493.732    68493.732   -281.97024   -281.97024 
   25000   -13149.713   -13149.713   -13305.149   -13305.149    300.70066    300.70066    68580.947    68580.947   -292.15762   -292.15762 
Loop time of 10.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.870 ns/day, 3.050 hours/ns, 91.083 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.727     | 10.727     | 10.727     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039917   | 0.039917   | 0.039917   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19169    | 0.19169    | 0.19169    |   0.0 |  1.75
Other   |            | 0.01999    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413114 ave 413114 max 413114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413114
Ave neighs/atom = 103.278
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 = 292.851248947694, Press = 1.04065293556565
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   -13149.713   -13149.713   -13305.149   -13305.149    300.70066    300.70066    68580.947    68580.947   -292.15762   -292.15762 
   26000   -13159.851   -13159.851   -13312.393   -13312.393    295.10305    295.10305    68442.568    68442.568    260.02765    260.02765 
Loop time of 10.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.094 ns/day, 2.965 hours/ns, 93.686 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.399     | 10.399     | 10.399     |   0.0 | 97.42
Neigh   | 0.016316   | 0.016316   | 0.016316   |   0.0 |  0.15
Comm    | 0.059949   | 0.059949   | 0.059949   |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17916    | 0.17916    | 0.17916    |   0.0 |  1.68
Other   |            | 0.01954    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414644 ave 414644 max 414644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414644
Ave neighs/atom = 103.661
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 = 292.916473343953, Press = -0.210095577418751
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   -13159.851   -13159.851   -13312.393   -13312.393    295.10305    295.10305    68442.568    68442.568    260.02765    260.02765 
   27000   -13156.455   -13156.455   -13308.811   -13308.811    294.74321    294.74321    68603.673    68603.673   -1080.1049   -1080.1049 
Loop time of 9.09685 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.498 ns/day, 2.527 hours/ns, 109.928 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8662     | 8.8662     | 8.8662     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040164   | 0.040164   | 0.040164   |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17037    | 0.17037    | 0.17037    |   0.0 |  1.87
Other   |            | 0.02013    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414226 ave 414226 max 414226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414226
Ave neighs/atom = 103.556
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 = 292.896215806067, Press = -1.91479489021347
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   -13156.455   -13156.455   -13308.811   -13308.811    294.74321    294.74321    68603.673    68603.673   -1080.1049   -1080.1049 
   28000   -13159.641   -13159.641   -13308.699   -13308.699    288.36225    288.36225    68594.401    68594.401   -1028.3497   -1028.3497 
Loop time of 9.88499 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.741 ns/day, 2.746 hours/ns, 101.164 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6388     | 9.6388     | 9.6388     |   0.0 | 97.51
Neigh   | 0.014831   | 0.014831   | 0.014831   |   0.0 |  0.15
Comm    | 0.040668   | 0.040668   | 0.040668   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17087    | 0.17087    | 0.17087    |   0.0 |  1.73
Other   |            | 0.01977    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415398 ave 415398 max 415398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415398
Ave neighs/atom = 103.85
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 = 292.85997001415, Press = -0.273546373245083
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   -13159.641   -13159.641   -13308.699   -13308.699    288.36225    288.36225    68594.401    68594.401   -1028.3497   -1028.3497 
   29000   -13159.377   -13159.377   -13312.715   -13312.715    296.64148    296.64148     68574.03     68574.03   -1360.5336   -1360.5336 
Loop time of 9.10191 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.493 ns/day, 2.528 hours/ns, 109.867 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8723     | 8.8723     | 8.8723     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040001   | 0.040001   | 0.040001   |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16958    | 0.16958    | 0.16958    |   0.0 |  1.86
Other   |            | 0.01998    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  411922 ave 411922 max 411922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411922
Ave neighs/atom = 102.981
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 = 292.843081494815, Press = 1.29030572840244
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   -13159.377   -13159.377   -13312.715   -13312.715    296.64148    296.64148     68574.03     68574.03   -1360.5336   -1360.5336 
   30000   -13154.384   -13154.384   -13305.344   -13305.344    292.04368    292.04368    68506.067    68506.067    484.88895    484.88895 
Loop time of 9.09598 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.499 ns/day, 2.527 hours/ns, 109.939 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8644     | 8.8644     | 8.8644     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040004   | 0.040004   | 0.040004   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17157    | 0.17157    | 0.17157    |   0.0 |  1.89
Other   |            | 0.01997    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412152 ave 412152 max 412152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412152
Ave neighs/atom = 103.038
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 = 292.863805077242, Press = 0.164451099296488
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   -13154.384   -13154.384   -13305.344   -13305.344    292.04368    292.04368    68506.067    68506.067    484.88895    484.88895 
   31000   -13160.973   -13160.973   -13311.133   -13311.133    290.49518    290.49518    68522.031    68522.031   -587.15286   -587.15286 
Loop time of 8.94553 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.658 ns/day, 2.485 hours/ns, 111.788 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7181     | 8.7181     | 8.7181     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03938    | 0.03938    | 0.03938    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16791    | 0.16791    | 0.16791    |   0.0 |  1.88
Other   |            | 0.02014    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  413894 ave 413894 max 413894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413894
Ave neighs/atom = 103.474
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 = 292.887673105718, Press = 0.0519444777541082
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   -13160.973   -13160.973   -13311.133   -13311.133    290.49518    290.49518    68522.031    68522.031   -587.15286   -587.15286 
   32000   -13159.521   -13159.521   -13312.521   -13312.521    295.98824    295.98824    68389.731    68389.731    802.89489    802.89489 
Loop time of 8.95383 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.650 ns/day, 2.487 hours/ns, 111.684 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7258     | 8.7258     | 8.7258     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03909    | 0.03909    | 0.03909    |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16901    | 0.16901    | 0.16901    |   0.0 |  1.89
Other   |            | 0.01991    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  412942 ave 412942 max 412942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412942
Ave neighs/atom = 103.236
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 = 292.903428771089, Press = 0.54588901152369
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   -13159.521   -13159.521   -13312.521   -13312.521    295.98824    295.98824    68389.731    68389.731    802.89489    802.89489 
   33000    -13152.46    -13152.46   -13306.297   -13306.297    297.60854    297.60854    68459.892    68459.892    910.60513    910.60513 
Loop time of 8.99662 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.604 ns/day, 2.499 hours/ns, 111.153 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7684     | 8.7684     | 8.7684     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039642   | 0.039642   | 0.039642   |   0.0 |  0.44
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.16866    | 0.16866    | 0.16866    |   0.0 |  1.87
Other   |            | 0.01989    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415068 ave 415068 max 415068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415068
Ave neighs/atom = 103.767
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 = 292.956229041953, Press = -0.935715233559515
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    -13152.46    -13152.46   -13306.297   -13306.297    297.60854    297.60854    68459.892    68459.892    910.60513    910.60513 
   34000   -13158.105   -13158.105    -13309.45    -13309.45    292.78675    292.78675    68558.838    68558.838   -746.24715   -746.24715 
Loop time of 11.8541 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.289 ns/day, 3.293 hours/ns, 84.359 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.614     | 11.614     | 11.614     |   0.0 | 97.98
Neigh   | 0.012365   | 0.012365   | 0.012365   |   0.0 |  0.10
Comm    | 0.040156   | 0.040156   | 0.040156   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16765    | 0.16765    | 0.16765    |   0.0 |  1.41
Other   |            | 0.01961    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  411606 ave 411606 max 411606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411606
Ave neighs/atom = 102.901
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 = 292.991139422946, Press = -0.713660148190838
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   -13158.105   -13158.105    -13309.45    -13309.45    292.78675    292.78675    68558.838    68558.838   -746.24715   -746.24715 
   35000   -13159.859   -13159.859   -13311.653   -13311.653    293.65725    293.65725    68600.256    68600.256   -1471.2989   -1471.2989 
Loop time of 12.9097 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.693 ns/day, 3.586 hours/ns, 77.461 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.602     | 12.602     | 12.602     |   0.0 | 97.62
Neigh   | 0.016682   | 0.016682   | 0.016682   |   0.0 |  0.13
Comm    | 0.040791   | 0.040791   | 0.040791   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22978    | 0.22978    | 0.22978    |   0.0 |  1.78
Other   |            | 0.02       |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414692 ave 414692 max 414692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414692
Ave neighs/atom = 103.673
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"
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
68493.6654018982

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0