# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXBavO33/FeCrW_d.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXBavO33/FeCrW_s.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_699257350704_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8169.1229   -8169.1229   -8244.8702   -8244.8702       293.15       293.15    23279.115    23279.115    3475.5641    3475.5641 
    1000   -8088.8378   -8088.8378   -8158.8942   -8158.8942    271.12557    271.12557    23368.501    23368.501   -274.01198   -274.01198 
Loop time of 35.3055 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.447 ns/day, 9.807 hours/ns, 28.324 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.864     | 34.864     | 34.864     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087469   | 0.087469   | 0.087469   |   0.0 |  0.25
Output  | 0.00024404 | 0.00024404 | 0.00024404 |   0.0 |  0.00
Modify  | 0.30354    | 0.30354    | 0.30354    |   0.0 |  0.86
Other   |            | 0.05065    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8088.8378   -8088.8378   -8158.8942   -8158.8942    271.12557    271.12557    23368.501    23368.501   -274.01198   -274.01198 
    2000   -8088.8251   -8088.8251   -8165.6812   -8165.6812     297.4409     297.4409    23342.714    23342.714    1184.2528    1184.2528 
Loop time of 37.4648 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.306 ns/day, 10.407 hours/ns, 26.692 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.02      | 37.02      | 37.02      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088203   | 0.088203   | 0.088203   |   0.0 |  0.24
Output  | 0.00021457 | 0.00021457 | 0.00021457 |   0.0 |  0.00
Modify  | 0.30719    | 0.30719    | 0.30719    |   0.0 |  0.82
Other   |            | 0.04896    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139174.0 ave      139174 max      139174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139174
Ave neighs/atom = 69.587000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8088.8251   -8088.8251   -8165.6812   -8165.6812     297.4409     297.4409    23342.714    23342.714    1184.2528    1184.2528 
    3000    -8089.553    -8089.553   -8160.0956   -8160.0956    273.00717    273.00717    23303.776    23303.776    4220.6113    4220.6113 
Loop time of 37.3915 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.311 ns/day, 10.387 hours/ns, 26.744 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    | 36.949     | 36.949     | 36.949     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087902   | 0.087902   | 0.087902   |   0.0 |  0.24
Output  | 0.00035768 | 0.00035768 | 0.00035768 |   0.0 |  0.00
Modify  | 0.30632    | 0.30632    | 0.30632    |   0.0 |  0.82
Other   |            | 0.04759    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138760.0 ave      138760 max      138760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138760
Ave neighs/atom = 69.380000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8089.553    -8089.553   -8160.0956   -8160.0956    273.00717    273.00717    23303.776    23303.776    4220.6113    4220.6113 
    4000   -8088.0254   -8088.0254   -8162.2384   -8162.2384      287.212      287.212    23344.262    23344.262    1535.5768    1535.5768 
Loop time of 35.2199 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.453 ns/day, 9.783 hours/ns, 28.393 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.816     | 34.816     | 34.816     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081233   | 0.081233   | 0.081233   |   0.0 |  0.23
Output  | 0.00020481 | 0.00020481 | 0.00020481 |   0.0 |  0.00
Modify  | 0.27967    | 0.27967    | 0.27967    |   0.0 |  0.79
Other   |            | 0.04321    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139252.0 ave      139252 max      139252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139252
Ave neighs/atom = 69.626000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8088.0254   -8088.0254   -8162.2384   -8162.2384      287.212      287.212    23344.262    23344.262    1535.5768    1535.5768 
    5000   -8090.2563   -8090.2563    -8165.944    -8165.944    292.91891    292.91891    23332.996    23332.996    2288.5251    2288.5251 
Loop time of 34.23 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.524 ns/day, 9.508 hours/ns, 29.214 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    | 33.827     | 33.827     | 33.827     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079562   | 0.079562   | 0.079562   |   0.0 |  0.23
Output  | 0.0001549  | 0.0001549  | 0.0001549  |   0.0 |  0.00
Modify  | 0.28077    | 0.28077    | 0.28077    |   0.0 |  0.82
Other   |            | 0.04285    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138874.0 ave      138874 max      138874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138874
Ave neighs/atom = 69.437000
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 = 296.135995404251, Press = -394.726694133289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8090.2563   -8090.2563    -8165.944    -8165.944    292.91891    292.91891    23332.996    23332.996    2288.5251    2288.5251 
    6000   -8087.7508   -8087.7508    -8163.288    -8163.288    292.33684    292.33684     23320.94     23320.94    3053.8422    3053.8422 
Loop time of 38.2091 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.261 ns/day, 10.614 hours/ns, 26.172 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    | 37.739     | 37.739     | 37.739     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091512   | 0.091512   | 0.091512   |   0.0 |  0.24
Output  | 0.00017597 | 0.00017597 | 0.00017597 |   0.0 |  0.00
Modify  | 0.32836    | 0.32836    | 0.32836    |   0.0 |  0.86
Other   |            | 0.05027    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138647.0 ave      138647 max      138647 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138647
Ave neighs/atom = 69.323500
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 = 292.263601375794, Press = -32.5588451764047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8087.7508   -8087.7508    -8163.288    -8163.288    292.33684    292.33684     23320.94     23320.94    3053.8422    3053.8422 
    7000    -8090.931    -8090.931   -8169.2673   -8169.2673    303.16956    303.16956    23345.309    23345.309    1339.4697    1339.4697 
Loop time of 37.9713 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.275 ns/day, 10.548 hours/ns, 26.336 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    | 37.519     | 37.519     | 37.519     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088737   | 0.088737   | 0.088737   |   0.0 |  0.23
Output  | 0.00016863 | 0.00016863 | 0.00016863 |   0.0 |  0.00
Modify  | 0.31594    | 0.31594    | 0.31594    |   0.0 |  0.83
Other   |            | 0.04757    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139205.0 ave      139205 max      139205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139205
Ave neighs/atom = 69.602500
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 = 291.697869943529, Press = -21.4608397116254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8090.931    -8090.931   -8169.2673   -8169.2673    303.16956    303.16956    23345.309    23345.309    1339.4697    1339.4697 
    8000   -8089.4156   -8089.4156   -8165.8644   -8165.8644    295.86509    295.86509    23339.977    23339.977    1437.1738    1437.1738 
Loop time of 31.1663 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.772 ns/day, 8.657 hours/ns, 32.086 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.795     | 30.795     | 30.795     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072573   | 0.072573   | 0.072573   |   0.0 |  0.23
Output  | 0.00010153 | 0.00010153 | 0.00010153 |   0.0 |  0.00
Modify  | 0.25928    | 0.25928    | 0.25928    |   0.0 |  0.83
Other   |            | 0.03911    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138480.0 ave      138480 max      138480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138480
Ave neighs/atom = 69.240000
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 = 292.058323843586, Press = -18.6855996582809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8089.4156   -8089.4156   -8165.8644   -8165.8644    295.86509    295.86509    23339.977    23339.977    1437.1738    1437.1738 
    9000   -8089.5839   -8089.5839   -8162.9502   -8162.9502    283.93521    283.93521    23324.669    23324.669     2906.317     2906.317 
Loop time of 31.9903 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.701 ns/day, 8.886 hours/ns, 31.259 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    | 31.604     | 31.604     | 31.604     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07569    | 0.07569    | 0.07569    |   0.0 |  0.24
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.26947    | 0.26947    | 0.26947    |   0.0 |  0.84
Other   |            | 0.04064    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138878.0 ave      138878 max      138878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138878
Ave neighs/atom = 69.439000
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 = 291.572037479495, Press = -18.196928964132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8089.5839   -8089.5839   -8162.9502   -8162.9502    283.93521    283.93521    23324.669    23324.669     2906.317     2906.317 
   10000   -8088.3842   -8088.3842    -8164.007    -8164.007     292.6681     292.6681    23338.146    23338.146    2382.8267    2382.8267 
Loop time of 37.5885 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.441 hours/ns, 26.604 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    | 37.143     | 37.143     | 37.143     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08727    | 0.08727    | 0.08727    |   0.0 |  0.23
Output  | 0.00016594 | 0.00016594 | 0.00016594 |   0.0 |  0.00
Modify  | 0.31072    | 0.31072    | 0.31072    |   0.0 |  0.83
Other   |            | 0.04734    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138800.0 ave      138800 max      138800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138800
Ave neighs/atom = 69.400000
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 = 291.992604717662, Press = -14.6927741774189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8088.3842   -8088.3842    -8164.007    -8164.007     292.6681     292.6681    23338.146    23338.146    2382.8267    2382.8267 
   11000   -8089.1682   -8089.1682   -8164.1947   -8164.1947    290.36016    290.36016    23352.201    23352.201    812.07406    812.07406 
Loop time of 37.9351 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.278 ns/day, 10.538 hours/ns, 26.361 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    | 37.477     | 37.477     | 37.477     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089552   | 0.089552   | 0.089552   |   0.0 |  0.24
Output  | 0.00016605 | 0.00016605 | 0.00016605 |   0.0 |  0.00
Modify  | 0.31925    | 0.31925    | 0.31925    |   0.0 |  0.84
Other   |            | 0.0488     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138825.0 ave      138825 max      138825 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138825
Ave neighs/atom = 69.412500
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 = 292.116807428291, Press = -13.62182034466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8089.1682   -8089.1682   -8164.1947   -8164.1947    290.36016    290.36016    23352.201    23352.201    812.07406    812.07406 
   12000   -8091.1917   -8091.1917   -8168.6238   -8168.6238    299.66995    299.66995    23354.447    23354.447    706.36333    706.36333 
Loop time of 37.3916 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.311 ns/day, 10.387 hours/ns, 26.744 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.958     | 36.958     | 36.958     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085649   | 0.085649   | 0.085649   |   0.0 |  0.23
Output  | 0.00010374 | 0.00010374 | 0.00010374 |   0.0 |  0.00
Modify  | 0.30306    | 0.30306    | 0.30306    |   0.0 |  0.81
Other   |            | 0.04516    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138879.0 ave      138879 max      138879 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138879
Ave neighs/atom = 69.439500
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 = 292.329080478436, Press = -10.7381978128438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8091.1917   -8091.1917   -8168.6238   -8168.6238    299.66995    299.66995    23354.447    23354.447    706.36333    706.36333 
   13000   -8087.1119   -8087.1119   -8161.2079   -8161.2079    286.75925    286.75925    23365.872    23365.872    441.90415    441.90415 
Loop time of 33.1893 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.603 ns/day, 9.219 hours/ns, 30.130 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    | 32.79      | 32.79      | 32.79      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077849   | 0.077849   | 0.077849   |   0.0 |  0.23
Output  | 0.00018156 | 0.00018156 | 0.00018156 |   0.0 |  0.00
Modify  | 0.27831    | 0.27831    | 0.27831    |   0.0 |  0.84
Other   |            | 0.04272    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138411.0 ave      138411 max      138411 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138411
Ave neighs/atom = 69.205500
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 = 292.218996837096, Press = -8.15702030380859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8087.1119   -8087.1119   -8161.2079   -8161.2079    286.75925    286.75925    23365.872    23365.872    441.90415    441.90415 
   14000   -8089.0022   -8089.0022   -8165.2086   -8165.2086    294.92669    294.92669    23358.082    23358.082    566.71131    566.71131 
Loop time of 33.5879 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.572 ns/day, 9.330 hours/ns, 29.773 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.19      | 33.19      | 33.19      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077141   | 0.077141   | 0.077141   |   0.0 |  0.23
Output  | 0.00018828 | 0.00018828 | 0.00018828 |   0.0 |  0.00
Modify  | 0.2778     | 0.2778     | 0.2778     |   0.0 |  0.83
Other   |            | 0.04256    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138935.0 ave      138935 max      138935 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138935
Ave neighs/atom = 69.467500
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 = 292.285867280408, Press = -10.2957592331873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8089.0022   -8089.0022   -8165.2086   -8165.2086    294.92669    294.92669    23358.082    23358.082    566.71131    566.71131 
   15000   -8092.1655   -8092.1655   -8166.5324   -8166.5324    287.80758    287.80758    23376.427    23376.427    -788.2118    -788.2118 
Loop time of 33.7854 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.557 ns/day, 9.385 hours/ns, 29.599 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    | 33.363     | 33.363     | 33.363     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082456   | 0.082456   | 0.082456   |   0.0 |  0.24
Output  | 0.00017389 | 0.00017389 | 0.00017389 |   0.0 |  0.00
Modify  | 0.29415    | 0.29415    | 0.29415    |   0.0 |  0.87
Other   |            | 0.04591    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138768.0 ave      138768 max      138768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138768
Ave neighs/atom = 69.384000
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 = 292.087321393355, Press = -11.8313119981527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8092.1655   -8092.1655   -8166.5324   -8166.5324    287.80758    287.80758    23376.427    23376.427    -788.2118    -788.2118 
   16000   -8090.9318   -8090.9318   -8163.7085   -8163.7085    281.65345    281.65345    23395.607    23395.607   -2001.4326   -2001.4326 
Loop time of 36.8992 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.452     | 36.452     | 36.452     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086893   | 0.086893   | 0.086893   |   0.0 |  0.24
Output  | 0.00015202 | 0.00015202 | 0.00015202 |   0.0 |  0.00
Modify  | 0.31251    | 0.31251    | 0.31251    |   0.0 |  0.85
Other   |            | 0.04741    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138468.0 ave      138468 max      138468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138468
Ave neighs/atom = 69.234000
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 = 292.171059466291, Press = -7.47082561962851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8090.9318   -8090.9318   -8163.7085   -8163.7085    281.65345    281.65345    23395.607    23395.607   -2001.4326   -2001.4326 
   17000   -8087.6753   -8087.6753   -8164.8882   -8164.8882    298.82184    298.82184    23389.849    23389.849   -1746.8306   -1746.8306 
Loop time of 39.0617 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.212 ns/day, 10.850 hours/ns, 25.601 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    | 38.577     | 38.577     | 38.577     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094399   | 0.094399   | 0.094399   |   0.0 |  0.24
Output  | 0.00015428 | 0.00015428 | 0.00015428 |   0.0 |  0.00
Modify  | 0.33726    | 0.33726    | 0.33726    |   0.0 |  0.86
Other   |            | 0.05259    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138503.0 ave      138503 max      138503 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138503
Ave neighs/atom = 69.251500
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 = 292.142055347235, Press = -1.60189939005964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8087.6753   -8087.6753   -8164.8882   -8164.8882    298.82184    298.82184    23389.849    23389.849   -1746.8306   -1746.8306 
   18000   -8088.4089   -8088.4089   -8164.5719   -8164.5719    294.75892    294.75892    23354.668    23354.668     1042.275     1042.275 
Loop time of 37.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.297 ns/day, 10.450 hours/ns, 26.582 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    | 37.154     | 37.154     | 37.154     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10008    | 0.10008    | 0.10008    |   0.0 |  0.27
Output  | 0.0001516  | 0.0001516  | 0.0001516  |   0.0 |  0.00
Modify  | 0.31863    | 0.31863    | 0.31863    |   0.0 |  0.85
Other   |            | 0.04636    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138553.0 ave      138553 max      138553 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138553
Ave neighs/atom = 69.276500
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 = 292.282737098573, Press = -2.46901316378598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8088.4089   -8088.4089   -8164.5719   -8164.5719    294.75892    294.75892    23354.668    23354.668     1042.275     1042.275 
   19000   -8090.7939   -8090.7939   -8165.9838   -8165.9838    290.99288    290.99288    23349.867    23349.867    1371.1522    1371.1522 
Loop time of 37.1922 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.323 ns/day, 10.331 hours/ns, 26.887 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    | 36.764     | 36.764     | 36.764     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084384   | 0.084384   | 0.084384   |   0.0 |  0.23
Output  | 0.00015819 | 0.00015819 | 0.00015819 |   0.0 |  0.00
Modify  | 0.29953    | 0.29953    | 0.29953    |   0.0 |  0.81
Other   |            | 0.04438    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138730.0 ave      138730 max      138730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138730
Ave neighs/atom = 69.365000
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 = 292.1277087658, Press = -1.19986457949093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8090.7939   -8090.7939   -8165.9838   -8165.9838    290.99288    290.99288    23349.867    23349.867    1371.1522    1371.1522 
   20000   -8088.8003   -8088.8003   -8164.5731   -8164.5731    293.24871    293.24871    23326.337    23326.337    2433.1803    2433.1803 
Loop time of 38.3029 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.256 ns/day, 10.640 hours/ns, 26.108 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    | 37.836     | 37.836     | 37.836     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090832   | 0.090832   | 0.090832   |   0.0 |  0.24
Output  | 0.00016529 | 0.00016529 | 0.00016529 |   0.0 |  0.00
Modify  | 0.3265     | 0.3265     | 0.3265     |   0.0 |  0.85
Other   |            | 0.04967    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5441.00 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138663.0 ave      138663 max      138663 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138663
Ave neighs/atom = 69.331500
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 = 292.169831549085, Press = -3.48903962262159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8088.8003   -8088.8003   -8164.5731   -8164.5731    293.24871    293.24871    23326.337    23326.337    2433.1803    2433.1803 
   21000   -8091.4221   -8091.4221   -8167.3924   -8167.3924    294.01324    294.01324    23328.702    23328.702    2210.8039    2210.8039 
Loop time of 37.298 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.316 ns/day, 10.361 hours/ns, 26.811 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    | 36.864     | 36.864     | 36.864     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085374   | 0.085374   | 0.085374   |   0.0 |  0.23
Output  | 0.00015667 | 0.00015667 | 0.00015667 |   0.0 |  0.00
Modify  | 0.30342    | 0.30342    | 0.30342    |   0.0 |  0.81
Other   |            | 0.04517    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138921.0 ave      138921 max      138921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138921
Ave neighs/atom = 69.460500
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 = 292.025570407442, Press = -7.26709646292276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8091.4221   -8091.4221   -8167.3924   -8167.3924    294.01324    294.01324    23328.702    23328.702    2210.8039    2210.8039 
   22000   -8088.8081   -8088.8081   -8164.1591   -8164.1591    291.61582    291.61582    23379.476    23379.476   -939.33701   -939.33701 
Loop time of 34.6767 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.492 ns/day, 9.632 hours/ns, 28.838 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    | 34.272     | 34.272     | 34.272     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079192   | 0.079192   | 0.079192   |   0.0 |  0.23
Output  | 0.00010485 | 0.00010485 | 0.00010485 |   0.0 |  0.00
Modify  | 0.28292    | 0.28292    | 0.28292    |   0.0 |  0.82
Other   |            | 0.04276    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138788.0 ave      138788 max      138788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138788
Ave neighs/atom = 69.394000
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 = 292.212523506812, Press = -6.03994994463977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8088.8081   -8088.8081   -8164.1591   -8164.1591    291.61582    291.61582    23379.476    23379.476   -939.33701   -939.33701 
   23000   -8088.8326   -8088.8326   -8165.0407   -8165.0407    294.93333    294.93333    23387.124    23387.124   -1605.4713   -1605.4713 
Loop time of 32.0647 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.695 ns/day, 8.907 hours/ns, 31.187 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    | 31.68      | 31.68      | 31.68      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074596   | 0.074596   | 0.074596   |   0.0 |  0.23
Output  | 0.00015546 | 0.00015546 | 0.00015546 |   0.0 |  0.00
Modify  | 0.26852    | 0.26852    | 0.26852    |   0.0 |  0.84
Other   |            | 0.04135    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138682.0 ave      138682 max      138682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138682
Ave neighs/atom = 69.341000
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 = 292.240169904997, Press = -2.89697314009428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8088.8326   -8088.8326   -8165.0407   -8165.0407    294.93333    294.93333    23387.124    23387.124   -1605.4713   -1605.4713 
   24000   -8092.4667   -8092.4667   -8165.8021   -8165.8021    283.81559    283.81559    23371.217    23371.217   -376.92349   -376.92349 
Loop time of 35.9565 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.403 ns/day, 9.988 hours/ns, 27.811 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    | 35.525     | 35.525     | 35.525     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083862   | 0.083862   | 0.083862   |   0.0 |  0.23
Output  | 0.00017028 | 0.00017028 | 0.00017028 |   0.0 |  0.00
Modify  | 0.30129    | 0.30129    | 0.30129    |   0.0 |  0.84
Other   |            | 0.04644    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138560.0 ave      138560 max      138560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138560
Ave neighs/atom = 69.280000
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 = 292.270018048542, Press = -0.83372036920325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8092.4667   -8092.4667   -8165.8021   -8165.8021    283.81559    283.81559    23371.217    23371.217   -376.92349   -376.92349 
   25000   -8087.7921   -8087.7921   -8165.4775   -8165.4775    300.65031    300.65031    23353.139    23353.139    983.88653    983.88653 
Loop time of 37.6433 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.295 ns/day, 10.456 hours/ns, 26.565 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    | 37.197     | 37.197     | 37.197     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087531   | 0.087531   | 0.087531   |   0.0 |  0.23
Output  | 0.00015752 | 0.00015752 | 0.00015752 |   0.0 |  0.00
Modify  | 0.31175    | 0.31175    | 0.31175    |   0.0 |  0.83
Other   |            | 0.04707    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138580.0 ave      138580 max      138580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138580
Ave neighs/atom = 69.290000
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 = 292.245337917504, Press = 0.249308581462349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8087.7921   -8087.7921   -8165.4775   -8165.4775    300.65031    300.65031    23353.139    23353.139    983.88653    983.88653 
   26000   -8091.0021   -8091.0021    -8164.085    -8164.085    282.83837    282.83837    23289.355    23289.355    5119.8459    5119.8459 
Loop time of 37.3363 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.314 ns/day, 10.371 hours/ns, 26.784 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    | 36.895     | 36.895     | 36.895     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086756   | 0.086756   | 0.086756   |   0.0 |  0.23
Output  | 0.00016385 | 0.00016385 | 0.00016385 |   0.0 |  0.00
Modify  | 0.30784    | 0.30784    | 0.30784    |   0.0 |  0.82
Other   |            | 0.04637    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138742.0 ave      138742 max      138742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138742
Ave neighs/atom = 69.371000
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 = 292.254052569567, Press = 0.0699993730122982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8091.0021   -8091.0021    -8164.085    -8164.085    282.83837    282.83837    23289.355    23289.355    5119.8459    5119.8459 
   27000   -8088.4233   -8088.4233   -8165.5768   -8165.5768    298.59201    298.59201    23326.453    23326.453    2689.0887    2689.0887 
Loop time of 37.1372 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.327 ns/day, 10.316 hours/ns, 26.927 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    | 36.706     | 36.706     | 36.706     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08468    | 0.08468    | 0.08468    |   0.0 |  0.23
Output  | 0.0001557  | 0.0001557  | 0.0001557  |   0.0 |  0.00
Modify  | 0.301      | 0.301      | 0.301      |   0.0 |  0.81
Other   |            | 0.04494    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139182.0 ave      139182 max      139182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139182
Ave neighs/atom = 69.591000
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 = 292.284005406381, Press = -3.7006032122183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8088.4233   -8088.4233   -8165.5768   -8165.5768    298.59201    298.59201    23326.453    23326.453    2689.0887    2689.0887 
   28000   -8091.4592   -8091.4592   -8168.0781   -8168.0781    296.52307    296.52307    23355.971    23355.971    386.84842    386.84842 
Loop time of 36.0051 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.400 ns/day, 10.001 hours/ns, 27.774 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    | 35.584     | 35.584     | 35.584     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08294    | 0.08294    | 0.08294    |   0.0 |  0.23
Output  | 0.00014272 | 0.00014272 | 0.00014272 |   0.0 |  0.00
Modify  | 0.29448    | 0.29448    | 0.29448    |   0.0 |  0.82
Other   |            | 0.04396    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138901.0 ave      138901 max      138901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138901
Ave neighs/atom = 69.450500
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 = 292.32654796756, Press = -3.05501736126523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8091.4592   -8091.4592   -8168.0781   -8168.0781    296.52307    296.52307    23355.971    23355.971    386.84842    386.84842 
   29000   -8087.9421   -8087.9421    -8164.902    -8164.902    297.84286    297.84286    23367.158    23367.158    87.495296    87.495296 
Loop time of 36.5197 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 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    | 36.093     | 36.093     | 36.093     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083353   | 0.083353   | 0.083353   |   0.0 |  0.23
Output  | 0.00014237 | 0.00014237 | 0.00014237 |   0.0 |  0.00
Modify  | 0.29842    | 0.29842    | 0.29842    |   0.0 |  0.82
Other   |            | 0.04479    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138555.0 ave      138555 max      138555 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138555
Ave neighs/atom = 69.277500
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 = 292.378603629133, Press = -2.36534411475896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8087.9421   -8087.9421    -8164.902    -8164.902    297.84286    297.84286    23367.158    23367.158    87.495296    87.495296 
   30000   -8088.6253   -8088.6253   -8164.5911   -8164.5911    293.99572    293.99572    23363.979    23363.979   -28.592976   -28.592976 
Loop time of 23.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.710 ns/day, 6.470 hours/ns, 42.935 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    | 23.007     | 23.007     | 23.007     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054443   | 0.054443   | 0.054443   |   0.0 |  0.23
Output  | 0.00030057 | 0.00030057 | 0.00030057 |   0.0 |  0.00
Modify  | 0.19862    | 0.19862    | 0.19862    |   0.0 |  0.85
Other   |            | 0.0311     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138735.0 ave      138735 max      138735 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138735
Ave neighs/atom = 69.367500
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 = 292.458392521323, Press = -0.477989784629028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8088.6253   -8088.6253   -8164.5911   -8164.5911    293.99572    293.99572    23363.979    23363.979   -28.592976   -28.592976 
   31000   -8087.5977   -8087.5977    -8164.714    -8164.714     298.4478     298.4478    23349.745    23349.745    941.56146    941.56146 
Loop time of 30.4724 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.817 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    | 30.106     | 30.106     | 30.106     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070072   | 0.070072   | 0.070072   |   0.0 |  0.23
Output  | 0.00011569 | 0.00011569 | 0.00011569 |   0.0 |  0.00
Modify  | 0.2558     | 0.2558     | 0.2558     |   0.0 |  0.84
Other   |            | 0.04005    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138710.0 ave      138710 max      138710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138710
Ave neighs/atom = 69.355000
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 = 292.570536019817, Press = -0.365005580325845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8087.5977   -8087.5977    -8164.714    -8164.714     298.4478     298.4478    23349.745    23349.745    941.56146    941.56146 
   32000   -8091.5928   -8091.5928   -8165.1387   -8165.1387    284.63036    284.63036     23323.56     23323.56    2799.1151    2799.1151 
Loop time of 29.8475 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.895 ns/day, 8.291 hours/ns, 33.504 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    | 29.49      | 29.49      | 29.49      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06912    | 0.06912    | 0.06912    |   0.0 |  0.23
Output  | 0.00014277 | 0.00014277 | 0.00014277 |   0.0 |  0.00
Modify  | 0.24958    | 0.24958    | 0.24958    |   0.0 |  0.84
Other   |            | 0.03897    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138753.0 ave      138753 max      138753 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138753
Ave neighs/atom = 69.376500
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 = 292.551669287488, Press = -1.27970164349628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8091.5928   -8091.5928   -8165.1387   -8165.1387    284.63036    284.63036     23323.56     23323.56    2799.1151    2799.1151 
   33000   -8087.2056   -8087.2056   -8164.0599   -8164.0599    297.43404    297.43404    23335.702    23335.702    2044.4683    2044.4683 
Loop time of 24.9938 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.457 ns/day, 6.943 hours/ns, 40.010 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    | 24.696     | 24.696     | 24.696     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05779    | 0.05779    | 0.05779    |   0.0 |  0.23
Output  | 0.00032298 | 0.00032298 | 0.00032298 |   0.0 |  0.00
Modify  | 0.20848    | 0.20848    | 0.20848    |   0.0 |  0.83
Other   |            | 0.03168    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138963.0 ave      138963 max      138963 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138963
Ave neighs/atom = 69.481500
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 = 292.532585291794, Press = -3.26881103594271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8087.2056   -8087.2056   -8164.0599   -8164.0599    297.43404    297.43404    23335.702    23335.702    2044.4683    2044.4683 
   34000   -8088.0778   -8088.0778   -8163.5584   -8163.5584    292.11793    292.11793    23370.558    23370.558    42.033924    42.033924 
Loop time of 35.1602 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.457 ns/day, 9.767 hours/ns, 28.441 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    | 34.751     | 34.751     | 34.751     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07958    | 0.07958    | 0.07958    |   0.0 |  0.23
Output  | 0.00017956 | 0.00017956 | 0.00017956 |   0.0 |  0.00
Modify  | 0.28646    | 0.28646    | 0.28646    |   0.0 |  0.81
Other   |            | 0.04284    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138903.0 ave      138903 max      138903 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138903
Ave neighs/atom = 69.451500
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 = 292.53329771439, Press = -2.79258596952902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8088.0778   -8088.0778   -8163.5584   -8163.5584    292.11793    292.11793    23370.558    23370.558    42.033924    42.033924 
   35000   -8085.5845   -8085.5845    -8162.872    -8162.872    299.11049    299.11049    23384.289    23384.289   -1036.9253   -1036.9253 
Loop time of 36.549 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.153 hours/ns, 27.361 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    | 36.126     | 36.126     | 36.126     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082769   | 0.082769   | 0.082769   |   0.0 |  0.23
Output  | 0.00014418 | 0.00014418 | 0.00014418 |   0.0 |  0.00
Modify  | 0.29617    | 0.29617    | 0.29617    |   0.0 |  0.81
Other   |            | 0.04366    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138609.0 ave      138609 max      138609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138609
Ave neighs/atom = 69.304500
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 = 292.569767445193, Press = -1.98484224912358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8085.5845   -8085.5845    -8162.872    -8162.872    299.11049    299.11049    23384.289    23384.289   -1036.9253   -1036.9253 
   36000   -8090.8543   -8090.8543   -8165.9675   -8165.9675    290.69585    290.69585    23359.944    23359.944   -51.728011   -51.728011 
Loop time of 36.4482 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.370 ns/day, 10.125 hours/ns, 27.436 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    | 36.025     | 36.025     | 36.025     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082737   | 0.082737   | 0.082737   |   0.0 |  0.23
Output  | 0.00014218 | 0.00014218 | 0.00014218 |   0.0 |  0.00
Modify  | 0.29697    | 0.29697    | 0.29697    |   0.0 |  0.81
Other   |            | 0.0438     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138709.0 ave      138709 max      138709 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138709
Ave neighs/atom = 69.354500
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 = 292.620637594719, Press = -0.810020681947315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8090.8543   -8090.8543   -8165.9675   -8165.9675    290.69585    290.69585    23359.944    23359.944   -51.728011   -51.728011 
   37000   -8087.9049   -8087.9049   -8163.8804   -8163.8804    294.03274    294.03274     23356.33     23356.33     673.7629     673.7629 
Loop time of 34.6665 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.492 ns/day, 9.630 hours/ns, 28.846 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    | 34.263     | 34.263     | 34.263     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079058   | 0.079058   | 0.079058   |   0.0 |  0.23
Output  | 6.5613e-05 | 6.5613e-05 | 6.5613e-05 |   0.0 |  0.00
Modify  | 0.28224    | 0.28224    | 0.28224    |   0.0 |  0.81
Other   |            | 0.04207    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138658.0 ave      138658 max      138658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138658
Ave neighs/atom = 69.329000
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 = 292.578354290712, Press = -0.852991856614534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8087.9049   -8087.9049   -8163.8804   -8163.8804    294.03274    294.03274     23356.33     23356.33     673.7629     673.7629 
   38000   -8093.1605   -8093.1605   -8167.4121   -8167.4121    287.36141    287.36141    23348.119    23348.119    917.84231    917.84231 
Loop time of 36.4846 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.135 hours/ns, 27.409 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    | 36.059     | 36.059     | 36.059     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08312    | 0.08312    | 0.08312    |   0.0 |  0.23
Output  | 0.00014788 | 0.00014788 | 0.00014788 |   0.0 |  0.00
Modify  | 0.29823    | 0.29823    | 0.29823    |   0.0 |  0.82
Other   |            | 0.04451    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138639.0 ave      138639 max      138639 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138639
Ave neighs/atom = 69.319500
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 = 292.567556862801, Press = -1.56742145645217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8093.1605   -8093.1605   -8167.4121   -8167.4121    287.36141    287.36141    23348.119    23348.119    917.84231    917.84231 
   39000   -8087.9044   -8087.9044   -8165.0352   -8165.0352    298.50409    298.50409    23335.546    23335.546    2100.6915    2100.6915 
Loop time of 31.516 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.741 ns/day, 8.754 hours/ns, 31.730 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    | 31.143     | 31.143     | 31.143     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072308   | 0.072308   | 0.072308   |   0.0 |  0.23
Output  | 0.00031311 | 0.00031311 | 0.00031311 |   0.0 |  0.00
Modify  | 0.26025    | 0.26025    | 0.26025    |   0.0 |  0.83
Other   |            | 0.03994    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138633.0 ave      138633 max      138633 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138633
Ave neighs/atom = 69.316500
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 = 292.52874645329, Press = -2.26456757516127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8087.9044   -8087.9044   -8165.0352   -8165.0352    298.50409    298.50409    23335.546    23335.546    2100.6915    2100.6915 
   40000   -8088.7293   -8088.7293    -8163.378    -8163.378    288.89811    288.89811    23355.178    23355.178    726.60724    726.60724 
Loop time of 36.5328 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.365 ns/day, 10.148 hours/ns, 27.373 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    | 36.107     | 36.107     | 36.107     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083367   | 0.083367   | 0.083367   |   0.0 |  0.23
Output  | 0.00014827 | 0.00014827 | 0.00014827 |   0.0 |  0.00
Modify  | 0.2982     | 0.2982     | 0.2982     |   0.0 |  0.82
Other   |            | 0.04448    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138768.0 ave      138768 max      138768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138768
Ave neighs/atom = 69.384000
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 = 292.537376944184, Press = -3.77156036635831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8088.7293   -8088.7293    -8163.378    -8163.378    288.89811    288.89811    23355.178    23355.178    726.60724    726.60724 
   41000   -8087.9023   -8087.9023   -8162.4952   -8162.4952    288.68226    288.68226    23385.545    23385.545   -1059.9267   -1059.9267 
Loop time of 34.4736 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.506 ns/day, 9.576 hours/ns, 29.008 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.07      | 34.07      | 34.07      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078768   | 0.078768   | 0.078768   |   0.0 |  0.23
Output  | 0.00021348 | 0.00021348 | 0.00021348 |   0.0 |  0.00
Modify  | 0.28195    | 0.28195    | 0.28195    |   0.0 |  0.82
Other   |            | 0.04221    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138855.0 ave      138855 max      138855 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138855
Ave neighs/atom = 69.427500
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 = 292.632213667801, Press = -2.73700602286132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8087.9023   -8087.9023   -8162.4952   -8162.4952    288.68226    288.68226    23385.545    23385.545   -1059.9267   -1059.9267 
   42000   -8089.7129   -8089.7129   -8166.4783   -8166.4783    297.08981    297.08981    23376.297    23376.297   -579.34831   -579.34831 
Loop time of 34.2442 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.523 ns/day, 9.512 hours/ns, 29.202 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    | 33.846     | 33.846     | 33.846     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0778     | 0.0778     | 0.0778     |   0.0 |  0.23
Output  | 0.00013175 | 0.00013175 | 0.00013175 |   0.0 |  0.00
Modify  | 0.27879    | 0.27879    | 0.27879    |   0.0 |  0.81
Other   |            | 0.04148    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138673.0 ave      138673 max      138673 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138673
Ave neighs/atom = 69.336500
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 = 292.649341591201, Press = -1.17503308365475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8089.7129   -8089.7129   -8166.4783   -8166.4783    297.08981    297.08981    23376.297    23376.297   -579.34831   -579.34831 
   43000   -8088.9839   -8088.9839   -8163.9628   -8163.9628    290.17614    290.17614    23373.754    23373.754    -422.6881    -422.6881 
Loop time of 36.4423 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 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    | 36.02      | 36.02      | 36.02      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082868   | 0.082868   | 0.082868   |   0.0 |  0.23
Output  | 0.00014308 | 0.00014308 | 0.00014308 |   0.0 |  0.00
Modify  | 0.29578    | 0.29578    | 0.29578    |   0.0 |  0.81
Other   |            | 0.04366    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138519.0 ave      138519 max      138519 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138519
Ave neighs/atom = 69.259500
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 = 292.672343915979, Press = -0.988010701367648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8088.9839   -8088.9839   -8163.9628   -8163.9628    290.17614    290.17614    23373.754    23373.754    -422.6881    -422.6881 
   44000   -8087.3406   -8087.3406   -8164.2644   -8164.2644    297.70293    297.70293    23365.295    23365.295    61.113237    61.113237 
Loop time of 32.4969 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.659 ns/day, 9.027 hours/ns, 30.772 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    | 32.114     | 32.114     | 32.114     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073942   | 0.073942   | 0.073942   |   0.0 |  0.23
Output  | 0.0008665  | 0.0008665  | 0.0008665  |   0.0 |  0.00
Modify  | 0.26728    | 0.26728    | 0.26728    |   0.0 |  0.82
Other   |            | 0.04057    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138685.0 ave      138685 max      138685 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138685
Ave neighs/atom = 69.342500
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 = 292.641345468825, Press = -0.264633645092475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8087.3406   -8087.3406   -8164.2644   -8164.2644    297.70293    297.70293    23365.295    23365.295    61.113237    61.113237 
   45000   -8089.8355   -8089.8355   -8164.6676   -8164.6676    289.60802    289.60802    23355.892    23355.892     288.2504     288.2504 
Loop time of 34.3519 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.515 ns/day, 9.542 hours/ns, 29.110 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    | 33.948     | 33.948     | 33.948     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078643   | 0.078643   | 0.078643   |   0.0 |  0.23
Output  | 0.00014541 | 0.00014541 | 0.00014541 |   0.0 |  0.00
Modify  | 0.28287    | 0.28287    | 0.28287    |   0.0 |  0.82
Other   |            | 0.04241    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138733.0 ave      138733 max      138733 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138733
Ave neighs/atom = 69.366500
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 = 292.627446693387, Press = -0.646438902180819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8089.8355   -8089.8355   -8164.6676   -8164.6676    289.60802    289.60802    23355.892    23355.892     288.2504     288.2504 
   46000   -8088.2281   -8088.2281   -8164.2819   -8164.2819    294.33616    294.33616    23325.637    23325.637    2975.6379    2975.6379 
Loop time of 27.4719 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.145 ns/day, 7.631 hours/ns, 36.401 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.141     | 27.141     | 27.141     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063472   | 0.063472   | 0.063472   |   0.0 |  0.23
Output  | 0.0001513  | 0.0001513  | 0.0001513  |   0.0 |  0.00
Modify  | 0.23164    | 0.23164    | 0.23164    |   0.0 |  0.84
Other   |            | 0.03563    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138811.0 ave      138811 max      138811 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138811
Ave neighs/atom = 69.405500
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 = 292.588892521419, Press = -0.553438405330366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8088.2281   -8088.2281   -8164.2819   -8164.2819    294.33616    294.33616    23325.637    23325.637    2975.6379    2975.6379 
   47000   -8092.8392   -8092.8392   -8166.9505   -8166.9505    286.81814    286.81814    23334.765    23334.765     1806.981     1806.981 
Loop time of 36.5248 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.366 ns/day, 10.146 hours/ns, 27.379 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    | 36.099     | 36.099     | 36.099     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083373   | 0.083373   | 0.083373   |   0.0 |  0.23
Output  | 0.00017671 | 0.00017671 | 0.00017671 |   0.0 |  0.00
Modify  | 0.29826    | 0.29826    | 0.29826    |   0.0 |  0.82
Other   |            | 0.04435    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138914.0 ave      138914 max      138914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138914
Ave neighs/atom = 69.457000
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 = 292.579345570553, Press = -2.16402544871997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8092.8392   -8092.8392   -8166.9505   -8166.9505    286.81814    286.81814    23334.765    23334.765     1806.981     1806.981 
   48000   -8086.2769   -8086.2769   -8163.0917   -8163.0917    297.28114    297.28114    23362.181    23362.181    418.47488    418.47488 
Loop time of 36.4882 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 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    | 36.064     | 36.064     | 36.064     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082924   | 0.082924   | 0.082924   |   0.0 |  0.23
Output  | 0.00031225 | 0.00031225 | 0.00031225 |   0.0 |  0.00
Modify  | 0.29704    | 0.29704    | 0.29704    |   0.0 |  0.81
Other   |            | 0.04392    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138786.0 ave      138786 max      138786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138786
Ave neighs/atom = 69.393000
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 = 292.592408499418, Press = -2.50106447737817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8086.2769   -8086.2769   -8163.0917   -8163.0917    297.28114    297.28114    23362.181    23362.181    418.47488    418.47488 
   49000   -8088.9647   -8088.9647   -8165.8449   -8165.8449     297.5346     297.5346     23369.75     23369.75    -425.6462    -425.6462 
Loop time of 35.3941 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.441 ns/day, 9.832 hours/ns, 28.253 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    | 34.979     | 34.979     | 34.979     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080595   | 0.080595   | 0.080595   |   0.0 |  0.23
Output  | 0.0001407  | 0.0001407  | 0.0001407  |   0.0 |  0.00
Modify  | 0.29092    | 0.29092    | 0.29092    |   0.0 |  0.82
Other   |            | 0.04323    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138733.0 ave      138733 max      138733 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138733
Ave neighs/atom = 69.366500
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 = 292.66526058007, Press = -0.983771756208733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8088.9647   -8088.9647   -8165.8449   -8165.8449     297.5346     297.5346     23369.75     23369.75    -425.6462    -425.6462 
   50000   -8086.4429   -8086.4429   -8163.0782   -8163.0782    296.58633    296.58633    23384.715    23384.715    -1187.294    -1187.294 
Loop time of 36.5459 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.152 hours/ns, 27.363 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    | 36.118     | 36.118     | 36.118     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083398   | 0.083398   | 0.083398   |   0.0 |  0.23
Output  | 0.00014468 | 0.00014468 | 0.00014468 |   0.0 |  0.00
Modify  | 0.29934    | 0.29934    | 0.29934    |   0.0 |  0.82
Other   |            | 0.04497    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138646.0 ave      138646 max      138646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138646
Ave neighs/atom = 69.323000
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 = 292.697900582944, Press = -1.09394273899397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8086.4429   -8086.4429   -8163.0782   -8163.0782    296.58633    296.58633    23384.715    23384.715    -1187.294    -1187.294 
   51000   -8089.0904   -8089.0904   -8165.8162   -8165.8162    296.93655    296.93655    23371.675    23371.675    -553.6966    -553.6966 
Loop time of 36.7284 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.352 ns/day, 10.202 hours/ns, 27.227 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    | 36.295     | 36.295     | 36.295     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084811   | 0.084811   | 0.084811   |   0.0 |  0.23
Output  | 0.00010475 | 0.00010475 | 0.00010475 |   0.0 |  0.00
Modify  | 0.30276    | 0.30276    | 0.30276    |   0.0 |  0.82
Other   |            | 0.04571    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138585.0 ave      138585 max      138585 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138585
Ave neighs/atom = 69.292500
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 = 292.762560465177, Press = -0.732689163199007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8089.0904   -8089.0904   -8165.8162   -8165.8162    296.93655    296.93655    23371.675    23371.675    -553.6966    -553.6966 
   52000   -8087.1331   -8087.1331    -8162.421    -8162.421    291.37196    291.37196    23360.359    23360.359    570.76627    570.76627 
Loop time of 36.6063 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 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    | 36.177     | 36.177     | 36.177     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083817   | 0.083817   | 0.083817   |   0.0 |  0.23
Output  | 0.00015088 | 0.00015088 | 0.00015088 |   0.0 |  0.00
Modify  | 0.30044    | 0.30044    | 0.30044    |   0.0 |  0.82
Other   |            | 0.04527    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138577.0 ave      138577 max      138577 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138577
Ave neighs/atom = 69.288500
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 = 292.782354291138, Press = 0.17375262065288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8087.1331   -8087.1331    -8162.421    -8162.421    291.37196    291.37196    23360.359    23360.359    570.76627    570.76627 
   53000    -8087.194    -8087.194   -8162.4578   -8162.4578    291.27868    291.27868    23337.588    23337.588    1901.2829    1901.2829 
Loop time of 36.4556 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.370 ns/day, 10.127 hours/ns, 27.431 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    | 36.031     | 36.031     | 36.031     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083263   | 0.083263   | 0.083263   |   0.0 |  0.23
Output  | 0.00014474 | 0.00014474 | 0.00014474 |   0.0 |  0.00
Modify  | 0.29721    | 0.29721    | 0.29721    |   0.0 |  0.82
Other   |            | 0.0443     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138789.0 ave      138789 max      138789 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138789
Ave neighs/atom = 69.394500
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 = 292.799840313375, Press = 0.414580146630489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000    -8087.194    -8087.194   -8162.4578   -8162.4578    291.27868    291.27868    23337.588    23337.588    1901.2829    1901.2829 
   54000   -8089.5349   -8089.5349   -8166.0752   -8166.0752     296.2189     296.2189    23320.168    23320.168    3270.3453    3270.3453 
Loop time of 36.6294 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.359 ns/day, 10.175 hours/ns, 27.300 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    | 36.203     | 36.203     | 36.203     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083916   | 0.083916   | 0.083916   |   0.0 |  0.23
Output  | 0.00010135 | 0.00010135 | 0.00010135 |   0.0 |  0.00
Modify  | 0.29846    | 0.29846    | 0.29846    |   0.0 |  0.81
Other   |            | 0.0442     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138862.0 ave      138862 max      138862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138862
Ave neighs/atom = 69.431000
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 = 292.79155794134, Press = -0.948888405830221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -8089.5349   -8089.5349   -8166.0752   -8166.0752     296.2189     296.2189    23320.168    23320.168    3270.3453    3270.3453 
   55000    -8088.655    -8088.655   -8163.8012   -8163.8012    290.82379    290.82379    23344.768    23344.768    1988.1951    1988.1951 
Loop time of 36.5544 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.154 hours/ns, 27.357 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    | 36.131     | 36.131     | 36.131     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083279   | 0.083279   | 0.083279   |   0.0 |  0.23
Output  | 0.00014588 | 0.00014588 | 0.00014588 |   0.0 |  0.00
Modify  | 0.29629    | 0.29629    | 0.29629    |   0.0 |  0.81
Other   |            | 0.04387    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138738.0 ave      138738 max      138738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138738
Ave neighs/atom = 69.369000
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 = 292.775932490183, Press = -1.68087089477721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000    -8088.655    -8088.655   -8163.8012   -8163.8012    290.82379    290.82379    23344.768    23344.768    1988.1951    1988.1951 
   56000   -8090.8756   -8090.8756   -8165.9183   -8165.9183    290.42286    290.42286    23367.151    23367.151   -123.23703   -123.23703 
Loop time of 31.0633 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.781 ns/day, 8.629 hours/ns, 32.192 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    | 30.692     | 30.692     | 30.692     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07204    | 0.07204    | 0.07204    |   0.0 |  0.23
Output  | 0.00011739 | 0.00011739 | 0.00011739 |   0.0 |  0.00
Modify  | 0.25953    | 0.25953    | 0.25953    |   0.0 |  0.84
Other   |            | 0.03981    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5468.00 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138765.0 ave      138765 max      138765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138765
Ave neighs/atom = 69.382500
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 = 292.77141212283, Press = -1.77138796257796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -8090.8756   -8090.8756   -8165.9183   -8165.9183    290.42286    290.42286    23367.151    23367.151   -123.23703   -123.23703 
   57000   -8087.4848   -8087.4848   -8164.0088   -8164.0088    296.15572    296.15572    23382.461    23382.461   -1006.9121   -1006.9121 
Loop time of 34.3941 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.512 ns/day, 9.554 hours/ns, 29.075 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    | 33.992     | 33.992     | 33.992     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078172   | 0.078172   | 0.078172   |   0.0 |  0.23
Output  | 0.00014361 | 0.00014361 | 0.00014361 |   0.0 |  0.00
Modify  | 0.28123    | 0.28123    | 0.28123    |   0.0 |  0.82
Other   |            | 0.04238    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138585.0 ave      138585 max      138585 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138585
Ave neighs/atom = 69.292500
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 = 292.818788464474, Press = -1.61354128260006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -8087.4848   -8087.4848   -8164.0088   -8164.0088    296.15572    296.15572    23382.461    23382.461   -1006.9121   -1006.9121 
   58000   -8087.4671   -8087.4671   -8162.4436   -8162.4436    290.16689    290.16689    23378.977    23378.977   -1058.7613   -1058.7613 
Loop time of 32.1636 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 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    | 31.784     | 31.784     | 31.784     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07376    | 0.07376    | 0.07376    |   0.0 |  0.23
Output  | 0.00030316 | 0.00030316 | 0.00030316 |   0.0 |  0.00
Modify  | 0.26477    | 0.26477    | 0.26477    |   0.0 |  0.82
Other   |            | 0.04105    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138496.0 ave      138496 max      138496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138496
Ave neighs/atom = 69.248000
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 = 292.845637701058, Press = -1.34657664548475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -8087.4671   -8087.4671   -8162.4436   -8162.4436    290.16689    290.16689    23378.977    23378.977   -1058.7613   -1058.7613 
   59000   -8091.3067   -8091.3067   -8166.3117   -8166.3117    290.27725    290.27725    23384.977    23384.977   -1338.6334   -1338.6334 
Loop time of 36.5368 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.365 ns/day, 10.149 hours/ns, 27.370 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    | 36.11      | 36.11      | 36.11      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083303   | 0.083303   | 0.083303   |   0.0 |  0.23
Output  | 0.00011182 | 0.00011182 | 0.00011182 |   0.0 |  0.00
Modify  | 0.29858    | 0.29858    | 0.29858    |   0.0 |  0.82
Other   |            | 0.04431    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138646.0 ave      138646 max      138646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138646
Ave neighs/atom = 69.323000
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 = 292.875492434547, Press = -0.660791589218934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -8091.3067   -8091.3067   -8166.3117   -8166.3117    290.27725    290.27725    23384.977    23384.977   -1338.6334   -1338.6334 
   60000   -8090.5103   -8090.5103   -8164.3581   -8164.3581    285.79851    285.79851    23378.684    23378.684   -817.95152   -817.95152 
Loop time of 29.1269 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.966 ns/day, 8.091 hours/ns, 34.333 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    | 28.774     | 28.774     | 28.774     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067639   | 0.067639   | 0.067639   |   0.0 |  0.23
Output  | 0.00014392 | 0.00014392 | 0.00014392 |   0.0 |  0.00
Modify  | 0.24613    | 0.24613    | 0.24613    |   0.0 |  0.85
Other   |            | 0.03855    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138410.0 ave      138410 max      138410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138410
Ave neighs/atom = 69.205000
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 = 292.86828590582, Press = 0.518222403335879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -8090.5103   -8090.5103   -8164.3581   -8164.3581    285.79851    285.79851    23378.684    23378.684   -817.95152   -817.95152 
   61000   -8090.6688   -8090.6688   -8165.1207   -8165.1207     288.1365     288.1365    23356.767    23356.767    288.53584    288.53584 
Loop time of 36.0474 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.397 ns/day, 10.013 hours/ns, 27.741 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    | 35.627     | 35.627     | 35.627     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081873   | 0.081873   | 0.081873   |   0.0 |  0.23
Output  | 0.00014646 | 0.00014646 | 0.00014646 |   0.0 |  0.00
Modify  | 0.29502    | 0.29502    | 0.29502    |   0.0 |  0.82
Other   |            | 0.04372    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138588.0 ave      138588 max      138588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138588
Ave neighs/atom = 69.294000
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 = 292.865996779329, Press = 0.866443065496449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -8090.6688   -8090.6688   -8165.1207   -8165.1207     288.1365     288.1365    23356.767    23356.767    288.53584    288.53584 
   62000   -8086.1607   -8086.1607   -8162.8761   -8162.8761    296.89687    296.89687    23343.046    23343.046    1792.3346    1792.3346 
Loop time of 29.7866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.901 ns/day, 8.274 hours/ns, 33.572 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    | 29.43      | 29.43      | 29.43      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069145   | 0.069145   | 0.069145   |   0.0 |  0.23
Output  | 0.00015368 | 0.00015368 | 0.00015368 |   0.0 |  0.00
Modify  | 0.25033    | 0.25033    | 0.25033    |   0.0 |  0.84
Other   |            | 0.03725    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138669.0 ave      138669 max      138669 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138669
Ave neighs/atom = 69.334500
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 = 292.886854043416, Press = -0.031913127281009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -8086.1607   -8086.1607   -8162.8761   -8162.8761    296.89687    296.89687    23343.046    23343.046    1792.3346    1792.3346 
   63000   -8090.1848   -8090.1848   -8164.9406   -8164.9406    289.31264    289.31264    23347.423    23347.423    1289.1325    1289.1325 
Loop time of 36.5932 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.361 ns/day, 10.165 hours/ns, 27.328 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    | 36.168     | 36.168     | 36.168     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083052   | 0.083052   | 0.083052   |   0.0 |  0.23
Output  | 0.00014319 | 0.00014319 | 0.00014319 |   0.0 |  0.00
Modify  | 0.29797    | 0.29797    | 0.29797    |   0.0 |  0.81
Other   |            | 0.04418    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138801.0 ave      138801 max      138801 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138801
Ave neighs/atom = 69.400500
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 = 292.926833127317, Press = -0.567849717638025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -8090.1848   -8090.1848   -8164.9406   -8164.9406    289.31264    289.31264    23347.423    23347.423    1289.1325    1289.1325 
   64000    -8088.149    -8088.149   -8165.0797   -8165.0797    297.72992    297.72992    23363.498    23363.498    368.99747    368.99747 
Loop time of 36.5161 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.366 ns/day, 10.143 hours/ns, 27.385 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    | 36.092     | 36.092     | 36.092     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082964   | 0.082964   | 0.082964   |   0.0 |  0.23
Output  | 0.00014945 | 0.00014945 | 0.00014945 |   0.0 |  0.00
Modify  | 0.29692    | 0.29692    | 0.29692    |   0.0 |  0.81
Other   |            | 0.04433    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138766.0 ave      138766 max      138766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138766
Ave neighs/atom = 69.383000
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 = 292.937031537479, Press = -0.110835796490433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000    -8088.149    -8088.149   -8165.0797   -8165.0797    297.72992    297.72992    23363.498    23363.498    368.99747    368.99747 
   65000   -8088.7691   -8088.7691   -8163.1205   -8163.1205    287.74754    287.74754    23326.935    23326.935    2650.3533    2650.3533 
Loop time of 36.4758 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.369 ns/day, 10.132 hours/ns, 27.415 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    | 36.052     | 36.052     | 36.052     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082651   | 0.082651   | 0.082651   |   0.0 |  0.23
Output  | 0.00014376 | 0.00014376 | 0.00014376 |   0.0 |  0.00
Modify  | 0.29693    | 0.29693    | 0.29693    |   0.0 |  0.81
Other   |            | 0.04378    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138563.0 ave      138563 max      138563 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138563
Ave neighs/atom = 69.281500
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 = 292.938643181207, Press = -0.191748208557876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -8088.7691   -8088.7691   -8163.1205   -8163.1205    287.74754    287.74754    23326.935    23326.935    2650.3533    2650.3533 
   66000   -8091.0123   -8091.0123   -8166.3737   -8166.3737    291.65654    291.65654    23297.674    23297.674    4594.1227    4594.1227 
Loop time of 36.5301 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 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    | 36.105     | 36.105     | 36.105     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083229   | 0.083229   | 0.083229   |   0.0 |  0.23
Output  | 0.00010232 | 0.00010232 | 0.00010232 |   0.0 |  0.00
Modify  | 0.2974     | 0.2974     | 0.2974     |   0.0 |  0.81
Other   |            | 0.04412    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138904.0 ave      138904 max      138904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138904
Ave neighs/atom = 69.452000
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 = 292.926791660247, Press = -0.623309661133991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -8091.0123   -8091.0123   -8166.3737   -8166.3737    291.65654    291.65654    23297.674    23297.674    4594.1227    4594.1227 
   67000   -8087.4066   -8087.4066    -8165.489    -8165.489    302.18686    302.18686    23335.047    23335.047    2001.0629    2001.0629 
Loop time of 36.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 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    | 36.065     | 36.065     | 36.065     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08302    | 0.08302    | 0.08302    |   0.0 |  0.23
Output  | 0.00024642 | 0.00024642 | 0.00024642 |   0.0 |  0.00
Modify  | 0.29717    | 0.29717    | 0.29717    |   0.0 |  0.81
Other   |            | 0.04497    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138904.0 ave      138904 max      138904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138904
Ave neighs/atom = 69.452000
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 = 292.918360612945, Press = -1.18017518711797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -8087.4066   -8087.4066    -8165.489    -8165.489    302.18686    302.18686    23335.047    23335.047    2001.0629    2001.0629 
   68000   -8089.4965   -8089.4965     -8164.64     -8164.64    290.81333    290.81333    23344.632    23344.632    1232.5727    1232.5727 
Loop time of 18.5582 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.656 ns/day, 5.155 hours/ns, 53.885 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    | 18.324     | 18.324     | 18.324     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043924   | 0.043924   | 0.043924   |   0.0 |  0.24
Output  | 6.7313e-05 | 6.7313e-05 | 6.7313e-05 |   0.0 |  0.00
Modify  | 0.1631     | 0.1631     | 0.1631     |   0.0 |  0.88
Other   |            | 0.02672    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138787.0 ave      138787 max      138787 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138787
Ave neighs/atom = 69.393500
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 = 292.917009706103, Press = -1.46790220766088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -8089.4965   -8089.4965     -8164.64     -8164.64    290.81333    290.81333    23344.632    23344.632    1232.5727    1232.5727 
   69000   -8087.0649   -8087.0649    -8165.066    -8165.066    301.87256    301.87256    23367.774    23367.774    140.06283    140.06283 
Loop time of 33.4371 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.584 ns/day, 9.288 hours/ns, 29.907 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    | 33.044     | 33.044     | 33.044     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076499   | 0.076499   | 0.076499   |   0.0 |  0.23
Output  | 0.00014333 | 0.00014333 | 0.00014333 |   0.0 |  0.00
Modify  | 0.2747     | 0.2747     | 0.2747     |   0.0 |  0.82
Other   |            | 0.04133    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138733.0 ave      138733 max      138733 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138733
Ave neighs/atom = 69.366500
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 = 292.91975645577, Press = -1.46167350165451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000   -8087.0649   -8087.0649    -8165.066    -8165.066    301.87256    301.87256    23367.774    23367.774    140.06283    140.06283 
   70000   -8091.6046   -8091.6046   -8166.6267   -8166.6267    290.34335    290.34335    23368.828    23368.828   -625.67862   -625.67862 
Loop time of 35.4828 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.435 ns/day, 9.856 hours/ns, 28.183 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    | 35.066     | 35.066     | 35.066     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081122   | 0.081122   | 0.081122   |   0.0 |  0.23
Output  | 0.00014325 | 0.00014325 | 0.00014325 |   0.0 |  0.00
Modify  | 0.29147    | 0.29147    | 0.29147    |   0.0 |  0.82
Other   |            | 0.04398    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138620.0 ave      138620 max      138620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138620
Ave neighs/atom = 69.310000
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 = 292.889137043164, Press = -0.824568728898441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000   -8091.6046   -8091.6046   -8166.6267   -8166.6267    290.34335    290.34335    23368.828    23368.828   -625.67862   -625.67862 
   71000   -8088.1301   -8088.1301   -8164.8344   -8164.8344     296.8536     296.8536    23379.969    23379.969   -930.27496   -930.27496 
Loop time of 34.533 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.502 ns/day, 9.592 hours/ns, 28.958 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    | 34.128     | 34.128     | 34.128     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078962   | 0.078962   | 0.078962   |   0.0 |  0.23
Output  | 0.00014793 | 0.00014793 | 0.00014793 |   0.0 |  0.00
Modify  | 0.28372    | 0.28372    | 0.28372    |   0.0 |  0.82
Other   |            | 0.04234    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5434.00 ave        5434 max        5434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138523.0 ave      138523 max      138523 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138523
Ave neighs/atom = 69.261500
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 = 292.883836279379, Press = -0.793305133931835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   71000   -8088.1301   -8088.1301   -8164.8344   -8164.8344     296.8536     296.8536    23379.969    23379.969   -930.27496   -930.27496 
   72000   -8092.2405   -8092.2405   -8167.5091   -8167.5091    291.29729    291.29729    23367.646    23367.646   -453.20981   -453.20981 
Loop time of 36.4863 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.135 hours/ns, 27.408 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    | 36.062     | 36.062     | 36.062     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082898   | 0.082898   | 0.082898   |   0.0 |  0.23
Output  | 0.00016379 | 0.00016379 | 0.00016379 |   0.0 |  0.00
Modify  | 0.29738    | 0.29738    | 0.29738    |   0.0 |  0.82
Other   |            | 0.04429    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138595.0 ave      138595 max      138595 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138595
Ave neighs/atom = 69.297500
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 = 292.852431404256, Press = -0.727060664664203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   72000   -8092.2405   -8092.2405   -8167.5091   -8167.5091    291.29729    291.29729    23367.646    23367.646   -453.20981   -453.20981 
   73000   -8089.6407   -8089.6407   -8164.8727   -8164.8727    291.15546    291.15546    23362.543    23362.543   -55.176797   -55.176797 
Loop time of 31.604 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.734 ns/day, 8.779 hours/ns, 31.642 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    | 31.229     | 31.229     | 31.229     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072672   | 0.072672   | 0.072672   |   0.0 |  0.23
Output  | 0.00014551 | 0.00014551 | 0.00014551 |   0.0 |  0.00
Modify  | 0.26289    | 0.26289    | 0.26289    |   0.0 |  0.83
Other   |            | 0.03933    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138549.0 ave      138549 max      138549 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138549
Ave neighs/atom = 69.274500
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 = 292.862736680112, Press = -0.666785313128198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   73000   -8089.6407   -8089.6407   -8164.8727   -8164.8727    291.15546    291.15546    23362.543    23362.543   -55.176797   -55.176797 
   74000   -8090.9404   -8090.9404   -8164.6578   -8164.6578    285.29381    285.29381    23362.113    23362.113    420.68072    420.68072 
Loop time of 32.2518 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.679 ns/day, 8.959 hours/ns, 31.006 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    | 31.867     | 31.867     | 31.867     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074976   | 0.074976   | 0.074976   |   0.0 |  0.23
Output  | 0.00013527 | 0.00013527 | 0.00013527 |   0.0 |  0.00
Modify  | 0.26801    | 0.26801    | 0.26801    |   0.0 |  0.83
Other   |            | 0.04138    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138646.0 ave      138646 max      138646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138646
Ave neighs/atom = 69.323000
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 = 292.895420500075, Press = -0.39166949421635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   74000   -8090.9404   -8090.9404   -8164.6578   -8164.6578    285.29381    285.29381    23362.113    23362.113    420.68072    420.68072 
   75000   -8083.6282   -8083.6282    -8162.405    -8162.405    304.87436    304.87436    23343.646    23343.646    1610.5036    1610.5036 
Loop time of 29.5857 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.920 ns/day, 8.218 hours/ns, 33.800 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    | 29.234     | 29.234     | 29.234     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06818    | 0.06818    | 0.06818    |   0.0 |  0.23
Output  | 0.00031831 | 0.00031831 | 0.00031831 |   0.0 |  0.00
Modify  | 0.24567    | 0.24567    | 0.24567    |   0.0 |  0.83
Other   |            | 0.03768    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138605.0 ave      138605 max      138605 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138605
Ave neighs/atom = 69.302500
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 = 292.92995888974, Press = 0.204874118699886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   75000   -8083.6282   -8083.6282    -8162.405    -8162.405    304.87436    304.87436    23343.646    23343.646    1610.5036    1610.5036 
   76000   -8089.7649   -8089.7649   -8166.1766   -8166.1766    295.72122    295.72122     23323.72     23323.72    2954.3915    2954.3915 
Loop time of 36.5077 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.367 ns/day, 10.141 hours/ns, 27.391 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    | 36.081     | 36.081     | 36.081     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083721   | 0.083721   | 0.083721   |   0.0 |  0.23
Output  | 0.00014657 | 0.00014657 | 0.00014657 |   0.0 |  0.00
Modify  | 0.29821    | 0.29821    | 0.29821    |   0.0 |  0.82
Other   |            | 0.04461    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138808.0 ave      138808 max      138808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138808
Ave neighs/atom = 69.404000
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 = 292.940442372882, Press = -0.258907653042008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   76000   -8089.7649   -8089.7649   -8166.1766   -8166.1766    295.72122    295.72122     23323.72     23323.72    2954.3915    2954.3915 
   77000   -8089.5774   -8089.5774   -8165.3841   -8165.3841    293.37987    293.37987    23328.515    23328.515    2569.3661    2569.3661 
Loop time of 36.4851 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.135 hours/ns, 27.408 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    | 36.061     | 36.061     | 36.061     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083024   | 0.083024   | 0.083024   |   0.0 |  0.23
Output  | 0.00014821 | 0.00014821 | 0.00014821 |   0.0 |  0.00
Modify  | 0.29695    | 0.29695    | 0.29695    |   0.0 |  0.81
Other   |            | 0.04408    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138748.0 ave      138748 max      138748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138748
Ave neighs/atom = 69.374000
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 = 292.947639505744, Press = -0.929770954611825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   77000   -8089.5774   -8089.5774   -8165.3841   -8165.3841    293.37987    293.37987    23328.515    23328.515    2569.3661    2569.3661 
   78000   -8091.4088   -8091.4088   -8164.7528   -8164.7528    283.84877    283.84877    23344.983    23344.983    1323.5171    1323.5171 
Loop time of 36.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.368 ns/day, 10.136 hours/ns, 27.405 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    | 36.066     | 36.066     | 36.066     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083096   | 0.083096   | 0.083096   |   0.0 |  0.23
Output  | 0.00014276 | 0.00014276 | 0.00014276 |   0.0 |  0.00
Modify  | 0.29694    | 0.29694    | 0.29694    |   0.0 |  0.81
Other   |            | 0.04405    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138869.0 ave      138869 max      138869 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138869
Ave neighs/atom = 69.434500
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 = 292.902629905808, Press = -1.20113480842559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   78000   -8091.4088   -8091.4088   -8164.7528   -8164.7528    283.84877    283.84877    23344.983    23344.983    1323.5171    1323.5171 
   79000   -8086.9101   -8086.9101   -8165.4578   -8165.4578    303.98769    303.98769    23379.235    23379.235   -541.81783   -541.81783 
Loop time of 29.2305 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.956 ns/day, 8.120 hours/ns, 34.211 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    | 28.881     | 28.881     | 28.881     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067885   | 0.067885   | 0.067885   |   0.0 |  0.23
Output  | 0.00014839 | 0.00014839 | 0.00014839 |   0.0 |  0.00
Modify  | 0.24477    | 0.24477    | 0.24477    |   0.0 |  0.84
Other   |            | 0.03695    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138791.0 ave      138791 max      138791 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138791
Ave neighs/atom = 69.395500
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 = 292.903899548983, Press = -1.07751436681088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   79000   -8086.9101   -8086.9101   -8165.4578   -8165.4578    303.98769    303.98769    23379.235    23379.235   -541.81783   -541.81783 
   80000     -8087.97     -8087.97   -8162.4052   -8162.4052    288.07209    288.07209    23393.644    23393.644   -1657.4409   -1657.4409 
Loop time of 24.6765 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.501 ns/day, 6.855 hours/ns, 40.524 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    | 24.373     | 24.373     | 24.373     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057533   | 0.057533   | 0.057533   |   0.0 |  0.23
Output  | 7.5542e-05 | 7.5542e-05 | 7.5542e-05 |   0.0 |  0.00
Modify  | 0.21119    | 0.21119    | 0.21119    |   0.0 |  0.86
Other   |            | 0.03445    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138484.0 ave      138484 max      138484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138484
Ave neighs/atom = 69.242000
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 = 292.911739055772, Press = -0.767305636303065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   80000     -8087.97     -8087.97   -8162.4052   -8162.4052    288.07209    288.07209    23393.644    23393.644   -1657.4409   -1657.4409 
   81000   -8088.7983   -8088.7983   -8166.1196   -8166.1196    299.24145    299.24145    23393.782    23393.782   -1899.2402   -1899.2402 
Loop time of 25.5923 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.376 ns/day, 7.109 hours/ns, 39.074 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    | 25.28      | 25.28      | 25.28      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059121   | 0.059121   | 0.059121   |   0.0 |  0.23
Output  | 0.00031152 | 0.00031152 | 0.00031152 |   0.0 |  0.00
Modify  | 0.21747    | 0.21747    | 0.21747    |   0.0 |  0.85
Other   |            | 0.03541    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138600.0 ave      138600 max      138600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138600
Ave neighs/atom = 69.300000
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 = 292.912848899444, Press = -0.357171519987324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   81000   -8088.7983   -8088.7983   -8166.1196   -8166.1196    299.24145    299.24145    23393.782    23393.782   -1899.2402   -1899.2402 
   82000   -8089.4856   -8089.4856   -8163.1482   -8163.1482    285.08194    285.08194     23397.87     23397.87   -2180.8584   -2180.8584 
Loop time of 30.0213 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.878 ns/day, 8.339 hours/ns, 33.310 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    | 29.666     | 29.666     | 29.666     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068039   | 0.068039   | 0.068039   |   0.0 |  0.23
Output  | 7.0231e-05 | 7.0231e-05 | 7.0231e-05 |   0.0 |  0.00
Modify  | 0.24756    | 0.24756    | 0.24756    |   0.0 |  0.82
Other   |            | 0.03971    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138330.0 ave      138330 max      138330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138330
Ave neighs/atom = 69.165000
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 = 292.949313080687, Press = -0.138682287603518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   82000   -8089.4856   -8089.4856   -8163.1482   -8163.1482    285.08194    285.08194     23397.87     23397.87   -2180.8584   -2180.8584 
   83000   -8084.5576   -8084.5576    -8161.824    -8161.824    299.02866    299.02866    23374.529    23374.529   -292.06576   -292.06576 
Loop time of 20.6906 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.176 ns/day, 5.747 hours/ns, 48.331 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    | 20.428     | 20.428     | 20.428     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049764   | 0.049764   | 0.049764   |   0.0 |  0.24
Output  | 0.00014763 | 0.00014763 | 0.00014763 |   0.0 |  0.00
Modify  | 0.18312    | 0.18312    | 0.18312    |   0.0 |  0.89
Other   |            | 0.02971    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138685.0 ave      138685 max      138685 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138685
Ave neighs/atom = 69.342500
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 = 292.969460454518, Press = 1.14921286660711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   83000   -8084.5576   -8084.5576    -8161.824    -8161.824    299.02866    299.02866    23374.529    23374.529   -292.06576   -292.06576 
   84000   -8091.0446   -8091.0446   -8166.2887   -8166.2887    291.20228    291.20228    23329.968    23329.968    2238.7624    2238.7624 
Loop time of 36.5541 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.364 ns/day, 10.154 hours/ns, 27.357 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    | 36.127     | 36.127     | 36.127     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083254   | 0.083254   | 0.083254   |   0.0 |  0.23
Output  | 0.00015059 | 0.00015059 | 0.00015059 |   0.0 |  0.00
Modify  | 0.29949    | 0.29949    | 0.29949    |   0.0 |  0.82
Other   |            | 0.04447    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138750.0 ave      138750 max      138750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138750
Ave neighs/atom = 69.375000
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 = 292.991291731065, Press = 0.243099456304909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   84000   -8091.0446   -8091.0446   -8166.2887   -8166.2887    291.20228    291.20228    23329.968    23329.968    2238.7624    2238.7624 
   85000   -8089.3957   -8089.3957   -8164.7776   -8164.7776    291.73575    291.73575    23343.383    23343.383    1253.7789    1253.7789 
Loop time of 35.0711 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.464 ns/day, 9.742 hours/ns, 28.513 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    | 34.662     | 34.662     | 34.662     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07953    | 0.07953    | 0.07953    |   0.0 |  0.23
Output  | 0.00014076 | 0.00014076 | 0.00014076 |   0.0 |  0.00
Modify  | 0.28625    | 0.28625    | 0.28625    |   0.0 |  0.82
Other   |            | 0.0431     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138880.0 ave      138880 max      138880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138880
Ave neighs/atom = 69.440000
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
23365.629496949

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0