# 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 2.855312466621399*${_u_distance}
variable latticeconst_converted equal 2.855312466621399*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8553124666214
Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125
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 (28.553125 28.553125 28.553125)
  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 (28.553125 28.553125 28.553125)
  create_atoms CPU = 0.002 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-XXXXXXDL5deR/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXDL5deR/Fe_Cr_Eich_2015_TBM_lammps.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 23278.8179810057    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*${_u_distance})
variable      V0_metal equal 23278.8179810057/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8179810057*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8179810057 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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_731771351835_000#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   -7939.8816   -7939.8816   -8025.9646   -8025.9646       333.15       333.15    23278.818    23278.818    3949.7811    3949.7811 
    1000   -7849.0844   -7849.0844   -7928.4086   -7928.4086    306.99298    306.99298    23435.275    23435.275   -1399.7349   -1399.7349 
Loop time of 46.8707 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.020 hours/ns, 21.335 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    | 46.254     | 46.254     | 46.254     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13795    | 0.13795    | 0.13795    |   0.0 |  0.29
Output  | 0.00019638 | 0.00019638 | 0.00019638 |   0.0 |  0.00
Modify  | 0.40653    | 0.40653    | 0.40653    |   0.0 |  0.87
Other   |            | 0.07187    |            |       |  0.15

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   -7849.0844   -7849.0844   -7928.4086   -7928.4086    306.99298    306.99298    23435.275    23435.275   -1399.7349   -1399.7349 
    2000   -7848.8708   -7848.8708   -7935.5806   -7935.5806    335.57565    335.57565     23397.32     23397.32     708.8794     708.8794 
Loop time of 46.9302 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.036 hours/ns, 21.308 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    | 46.329     | 46.329     | 46.329     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13476    | 0.13476    | 0.13476    |   0.0 |  0.29
Output  | 0.00018976 | 0.00018976 | 0.00018976 |   0.0 |  0.00
Modify  | 0.39436    | 0.39436    | 0.39436    |   0.0 |  0.84
Other   |            | 0.07189    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5419.00 ave        5419 max        5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139184.0 ave      139184 max      139184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139184
Ave neighs/atom = 69.592000
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   -7848.8708   -7848.8708   -7935.5806   -7935.5806    335.57565    335.57565     23397.32     23397.32     708.8794     708.8794 
    3000   -7849.6352   -7849.6352   -7934.8198   -7934.8198    329.67333    329.67333    23419.081    23419.081   -690.39654   -690.39654 
Loop time of 47.3119 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.826 ns/day, 13.142 hours/ns, 21.136 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    | 46.695     | 46.695     | 46.695     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13765    | 0.13765    | 0.13765    |   0.0 |  0.29
Output  | 0.00019207 | 0.00019207 | 0.00019207 |   0.0 |  0.00
Modify  | 0.40635    | 0.40635    | 0.40635    |   0.0 |  0.86
Other   |            | 0.07273    |            |       |  0.15

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:        138819.0 ave      138819 max      138819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138819
Ave neighs/atom = 69.409500
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   -7849.6352   -7849.6352   -7934.8198   -7934.8198    329.67333    329.67333    23419.081    23419.081   -690.39654   -690.39654 
    4000   -7848.5034   -7848.5034   -7936.1197   -7936.1197    339.08427    339.08427    23410.875    23410.875    142.57496    142.57496 
Loop time of 47.6513 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.813 ns/day, 13.236 hours/ns, 20.986 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    | 47.076     | 47.076     | 47.076     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13194    | 0.13194    | 0.13194    |   0.0 |  0.28
Output  | 0.00029995 | 0.00029995 | 0.00029995 |   0.0 |  0.00
Modify  | 0.37611    | 0.37611    | 0.37611    |   0.0 |  0.79
Other   |            | 0.0668     |            |       |  0.14

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:        138950.0 ave      138950 max      138950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138950
Ave neighs/atom = 69.475000
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   -7848.5034   -7848.5034   -7936.1197   -7936.1197    339.08427    339.08427    23410.875    23410.875    142.57496    142.57496 
    5000     -7850.02     -7850.02   -7935.9605   -7935.9605    332.59837    332.59837    23429.282    23429.282   -947.62849   -947.62849 
Loop time of 52.2489 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.654 ns/day, 14.514 hours/ns, 19.139 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    | 51.609     | 51.609     | 51.609     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14387    | 0.14387    | 0.14387    |   0.0 |  0.28
Output  | 0.000154   | 0.000154   | 0.000154   |   0.0 |  0.00
Modify  | 0.42544    | 0.42544    | 0.42544    |   0.0 |  0.81
Other   |            | 0.07059    |            |       |  0.14

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:        138846.0 ave      138846 max      138846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138846
Ave neighs/atom = 69.423000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.675566726896, Press = -298.536239934221
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     -7850.02     -7850.02   -7935.9605   -7935.9605    332.59837    332.59837    23429.282    23429.282   -947.62849   -947.62849 
    6000   -7847.5434   -7847.5434    -7934.988    -7934.988    338.41963    338.41963     23423.65     23423.65   -783.02122   -783.02122 
Loop time of 47.5916 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.815 ns/day, 13.220 hours/ns, 21.012 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    | 46.955     | 46.955     | 46.955     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13797    | 0.13797    | 0.13797    |   0.0 |  0.29
Output  | 0.00029963 | 0.00029963 | 0.00029963 |   0.0 |  0.00
Modify  | 0.42527    | 0.42527    | 0.42527    |   0.0 |  0.89
Other   |            | 0.07264    |            |       |  0.15

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:        138601.0 ave      138601 max      138601 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138601
Ave neighs/atom = 69.300500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.600254410176, Press = 26.8664647920512
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   -7847.5434   -7847.5434    -7934.988    -7934.988    338.41963    338.41963     23423.65     23423.65   -783.02122   -783.02122 
    7000   -7851.0683   -7851.0683   -7935.5587   -7935.5587    326.98649    326.98649    23397.512    23397.512    1212.4435    1212.4435 
Loop time of 46.815 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.004 hours/ns, 21.361 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    | 46.167     | 46.167     | 46.167     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.139      | 0.139      | 0.139      |   0.0 |  0.30
Output  | 0.00015469 | 0.00015469 | 0.00015469 |   0.0 |  0.00
Modify  | 0.43474    | 0.43474    | 0.43474    |   0.0 |  0.93
Other   |            | 0.07436    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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 = 331.785723999319, Press = -29.7419551610838
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   -7851.0683   -7851.0683   -7935.5587   -7935.5587    326.98649    326.98649    23397.512    23397.512    1212.4435    1212.4435 
    8000     -7849.27     -7849.27   -7935.3352   -7935.3352    333.08125    333.08125    23436.826    23436.826   -1509.7178   -1509.7178 
Loop time of 52.6987 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.640 ns/day, 14.639 hours/ns, 18.976 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    | 52.034     | 52.034     | 52.034     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14597    | 0.14597    | 0.14597    |   0.0 |  0.28
Output  | 0.00015139 | 0.00015139 | 0.00015139 |   0.0 |  0.00
Modify  | 0.44943    | 0.44943    | 0.44943    |   0.0 |  0.85
Other   |            | 0.06928    |            |       |  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:        138871.0 ave      138871 max      138871 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138871
Ave neighs/atom = 69.435500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.246822559496, Press = 16.8245124891559
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     -7849.27     -7849.27   -7935.3352   -7935.3352    333.08125    333.08125    23436.826    23436.826   -1509.7178   -1509.7178 
    9000   -7847.0022   -7847.0022   -7934.8752   -7934.8752     340.0776     340.0776    23390.467    23390.467    1801.4304    1801.4304 
Loop time of 47.8804 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.804 ns/day, 13.300 hours/ns, 20.885 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    | 47.251     | 47.251     | 47.251     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1377     | 0.1377     | 0.1377     |   0.0 |  0.29
Output  | 0.00022696 | 0.00022696 | 0.00022696 |   0.0 |  0.00
Modify  | 0.42162    | 0.42162    | 0.42162    |   0.0 |  0.88
Other   |            | 0.06952    |            |       |  0.15

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:        138891.0 ave      138891 max      138891 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138891
Ave neighs/atom = 69.445500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.257872756167, Press = -3.03458949133554
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   -7847.0022   -7847.0022   -7934.8752   -7934.8752     340.0776     340.0776    23390.467    23390.467    1801.4304    1801.4304 
   10000   -7851.1513   -7851.1513   -7935.7345   -7935.7345    327.34559    327.34559    23451.934    23451.934   -2669.4865   -2669.4865 
Loop time of 46.4493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.903 hours/ns, 21.529 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    | 45.829     | 45.829     | 45.829     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13507    | 0.13507    | 0.13507    |   0.0 |  0.29
Output  | 0.00018845 | 0.00018845 | 0.00018845 |   0.0 |  0.00
Modify  | 0.41298    | 0.41298    | 0.41298    |   0.0 |  0.89
Other   |            | 0.07198    |            |       |  0.15

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:        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 = 332.675618559168, Press = -7.15492045616075
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   -7851.1513   -7851.1513   -7935.7345   -7935.7345    327.34559    327.34559    23451.934    23451.934   -2669.4865   -2669.4865 
   11000   -7843.2452   -7843.2452   -7933.0455   -7933.0455    347.53646    347.53646    23374.121    23374.121    3464.6012    3464.6012 
Loop time of 48.0552 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.798 ns/day, 13.349 hours/ns, 20.809 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    | 47.418     | 47.418     | 47.418     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1395     | 0.1395     | 0.1395     |   0.0 |  0.29
Output  | 0.00015457 | 0.00015457 | 0.00015457 |   0.0 |  0.00
Modify  | 0.42512    | 0.42512    | 0.42512    |   0.0 |  0.88
Other   |            | 0.07227    |            |       |  0.15

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:        138617.0 ave      138617 max      138617 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138617
Ave neighs/atom = 69.308500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.23581377649, Press = 14.2314124402643
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   -7843.2452   -7843.2452   -7933.0455   -7933.0455    347.53646    347.53646    23374.121    23374.121    3464.6012    3464.6012 
   12000   -7848.4636   -7848.4636   -7936.7515   -7936.7515    341.68317    341.68317    23423.019    23423.019   -447.67989   -447.67989 
Loop time of 45.0187 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.505 hours/ns, 22.213 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    | 44.425     | 44.425     | 44.425     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13125    | 0.13125    | 0.13125    |   0.0 |  0.29
Output  | 0.00015321 | 0.00015321 | 0.00015321 |   0.0 |  0.00
Modify  | 0.39262    | 0.39262    | 0.39262    |   0.0 |  0.87
Other   |            | 0.06943    |            |       |  0.15

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:        139208.0 ave      139208 max      139208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139208
Ave neighs/atom = 69.604000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.28259716208, Press = -8.53579321417192
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   -7848.4636   -7848.4636   -7936.7515   -7936.7515    341.68317    341.68317    23423.019    23423.019   -447.67989   -447.67989 
   13000   -7854.0056   -7854.0056   -7935.4784   -7935.4784    315.30806    315.30806     23406.82     23406.82    325.68648    325.68648 
Loop time of 41.6565 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.571 hours/ns, 24.006 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    | 41.118     | 41.118     | 41.118     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.29
Output  | 0.00015364 | 0.00015364 | 0.00015364 |   0.0 |  0.00
Modify  | 0.3523     | 0.3523     | 0.3523     |   0.0 |  0.85
Other   |            | 0.06483    |            |       |  0.16

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:        138749.0 ave      138749 max      138749 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138749
Ave neighs/atom = 69.374500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.217347921698, Press = 2.27223418287417
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   -7854.0056   -7854.0056   -7935.4784   -7935.4784    315.30806    315.30806     23406.82     23406.82    325.68648    325.68648 
   14000   -7849.3228   -7849.3228   -7932.3049   -7932.3049    321.14903    321.14903    23405.722    23405.722    743.23595    743.23595 
Loop time of 42.2128 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.726 hours/ns, 23.690 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    | 41.672     | 41.672     | 41.672     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12119    | 0.12119    | 0.12119    |   0.0 |  0.29
Output  | 0.00015728 | 0.00015728 | 0.00015728 |   0.0 |  0.00
Modify  | 0.35486    | 0.35486    | 0.35486    |   0.0 |  0.84
Other   |            | 0.06468    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5415.00 ave        5415 max        5415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138752.0 ave      138752 max      138752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138752
Ave neighs/atom = 69.376000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.811910838461, Press = -2.6804068476641
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   -7849.3228   -7849.3228   -7932.3049   -7932.3049    321.14903    321.14903    23405.722    23405.722    743.23595    743.23595 
   15000   -7851.2851   -7851.2851   -7934.3368   -7934.3368    321.41868    321.41868    23423.947    23423.947    -501.1224    -501.1224 
Loop time of 46.7481 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.986 hours/ns, 21.391 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    | 46.206     | 46.206     | 46.206     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12593    | 0.12593    | 0.12593    |   0.0 |  0.27
Output  | 0.00015646 | 0.00015646 | 0.00015646 |   0.0 |  0.00
Modify  | 0.3567     | 0.3567     | 0.3567     |   0.0 |  0.76
Other   |            | 0.05978    |            |       |  0.13

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:        139003.0 ave      139003 max      139003 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139003
Ave neighs/atom = 69.501500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.835993785456, Press = -1.48284700269718
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   -7851.2851   -7851.2851   -7934.3368   -7934.3368    321.41868    321.41868    23423.947    23423.947    -501.1224    -501.1224 
   16000   -7847.4801   -7847.4801   -7935.3028   -7935.3028    339.88309    339.88309    23379.433    23379.433    2237.5725    2237.5725 
Loop time of 46.7808 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.995 hours/ns, 21.376 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    | 46.238     | 46.238     | 46.238     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12597    | 0.12597    | 0.12597    |   0.0 |  0.27
Output  | 0.00015549 | 0.00015549 | 0.00015549 |   0.0 |  0.00
Modify  | 0.35764    | 0.35764    | 0.35764    |   0.0 |  0.76
Other   |            | 0.0593     |            |       |  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:        138803.0 ave      138803 max      138803 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138803
Ave neighs/atom = 69.401500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.742419031383, Press = 2.26066825174689
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   -7847.4801   -7847.4801   -7935.3028   -7935.3028    339.88309    339.88309    23379.433    23379.433    2237.5725    2237.5725 
   17000   -7849.6386   -7849.6386    -7936.715    -7936.715    336.99461    336.99461    23440.065    23440.065   -1768.5036   -1768.5036 
Loop time of 47.1014 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.834 ns/day, 13.084 hours/ns, 21.231 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    | 46.558     | 46.558     | 46.558     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1268     | 0.1268     | 0.1268     |   0.0 |  0.27
Output  | 0.00015788 | 0.00015788 | 0.00015788 |   0.0 |  0.00
Modify  | 0.35666    | 0.35666    | 0.35666    |   0.0 |  0.76
Other   |            | 0.05988    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139015.0 ave      139015 max      139015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139015
Ave neighs/atom = 69.507500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.8073007049, Press = -4.71522202212824
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   -7849.6386   -7849.6386    -7936.715    -7936.715    336.99461    336.99461    23440.065    23440.065   -1768.5036   -1768.5036 
   18000   -7847.8225   -7847.8225   -7932.4203   -7932.4203    327.40243    327.40243    23406.634    23406.634    535.57899    535.57899 
Loop time of 47.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.060 hours/ns, 21.270 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    | 46.472     | 46.472     | 46.472     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12665    | 0.12665    | 0.12665    |   0.0 |  0.27
Output  | 0.000155   | 0.000155   | 0.000155   |   0.0 |  0.00
Modify  | 0.35691    | 0.35691    | 0.35691    |   0.0 |  0.76
Other   |            | 0.05963    |            |       |  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:        138720.0 ave      138720 max      138720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138720
Ave neighs/atom = 69.360000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.581799647869, Press = 1.80983219866893
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   -7847.8225   -7847.8225   -7932.4203   -7932.4203    327.40243    327.40243    23406.634    23406.634    535.57899    535.57899 
   19000   -7851.2926   -7851.2926   -7936.1888   -7936.1888    328.55727    328.55727     23428.26     23428.26   -949.09189   -949.09189 
Loop time of 49.2694 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.754 ns/day, 13.686 hours/ns, 20.297 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    | 48.694     | 48.694     | 48.694     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1321     | 0.1321     | 0.1321     |   0.0 |  0.27
Output  | 0.0001584  | 0.0001584  | 0.0001584  |   0.0 |  0.00
Modify  | 0.38092    | 0.38092    | 0.38092    |   0.0 |  0.77
Other   |            | 0.06223    |            |       |  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:        139019.0 ave      139019 max      139019 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139019
Ave neighs/atom = 69.509500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.660540728735, Press = -1.78349873622307
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   -7851.2926   -7851.2926   -7936.1888   -7936.1888    328.55727    328.55727     23428.26     23428.26   -949.09189   -949.09189 
   20000   -7848.8261   -7848.8261    -7933.963    -7933.963    329.48864    329.48864    23403.222    23403.222    961.82267    961.82267 
Loop time of 47.8256 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.807 ns/day, 13.285 hours/ns, 20.909 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    | 47.279     | 47.279     | 47.279     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12731    | 0.12731    | 0.12731    |   0.0 |  0.27
Output  | 0.00015633 | 0.00015633 | 0.00015633 |   0.0 |  0.00
Modify  | 0.35733    | 0.35733    | 0.35733    |   0.0 |  0.75
Other   |            | 0.06149    |            |       |  0.13

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:        138764.0 ave      138764 max      138764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138764
Ave neighs/atom = 69.382000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.678882445613, Press = 4.24718641439216
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   -7848.8261   -7848.8261    -7933.963    -7933.963    329.48864    329.48864    23403.222    23403.222    961.82267    961.82267 
   21000   -7847.6095   -7847.6095   -7935.4291   -7935.4291    339.87091    339.87091    23413.884    23413.884    101.87034    101.87034 
Loop time of 47.658 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.813 ns/day, 13.238 hours/ns, 20.983 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    | 47.112     | 47.112     | 47.112     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12651    | 0.12651    | 0.12651    |   0.0 |  0.27
Output  | 0.00015689 | 0.00015689 | 0.00015689 |   0.0 |  0.00
Modify  | 0.35798    | 0.35798    | 0.35798    |   0.0 |  0.75
Other   |            | 0.0609     |            |       |  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:        139017.0 ave      139017 max      139017 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139017
Ave neighs/atom = 69.508500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.604776452651, Press = -6.91444274128528
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   -7847.6095   -7847.6095   -7935.4291   -7935.4291    339.87091    339.87091    23413.884    23413.884    101.87034    101.87034 
   22000    -7852.501    -7852.501   -7937.5105   -7937.5105    328.99567    328.99567    23419.474    23419.474   -641.74397   -641.74397 
Loop time of 47.4866 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.819 ns/day, 13.191 hours/ns, 21.059 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    | 46.943     | 46.943     | 46.943     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12645    | 0.12645    | 0.12645    |   0.0 |  0.27
Output  | 0.00015594 | 0.00015594 | 0.00015594 |   0.0 |  0.00
Modify  | 0.35671    | 0.35671    | 0.35671    |   0.0 |  0.75
Other   |            | 0.06055    |            |       |  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:        138856.0 ave      138856 max      138856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138856
Ave neighs/atom = 69.428000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.570733456976, Press = 4.29811550483514
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    -7852.501    -7852.501   -7937.5105   -7937.5105    328.99567    328.99567    23419.474    23419.474   -641.74397   -641.74397 
   23000   -7848.7254   -7848.7254   -7936.2093   -7936.2093    338.57187    338.57187    23404.365    23404.365    461.17861    461.17861 
Loop time of 47.5598 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.817 ns/day, 13.211 hours/ns, 21.026 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    | 47.015     | 47.015     | 47.015     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12679    | 0.12679    | 0.12679    |   0.0 |  0.27
Output  | 0.00016068 | 0.00016068 | 0.00016068 |   0.0 |  0.00
Modify  | 0.35624    | 0.35624    | 0.35624    |   0.0 |  0.75
Other   |            | 0.06144    |            |       |  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:        138684.0 ave      138684 max      138684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138684
Ave neighs/atom = 69.342000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.542632672981, Press = -0.91474014775785
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   -7848.7254   -7848.7254   -7936.2093   -7936.2093    338.57187    338.57187    23404.365    23404.365    461.17861    461.17861 
   24000   -7851.7589   -7851.7589   -7936.7615   -7936.7615    328.96879    328.96879    23413.195    23413.195   -280.13316   -280.13316 
Loop time of 53.0851 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.628 ns/day, 14.746 hours/ns, 18.838 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    | 52.43      | 52.43      | 52.43      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14392    | 0.14392    | 0.14392    |   0.0 |  0.27
Output  | 0.00019304 | 0.00019304 | 0.00019304 |   0.0 |  0.00
Modify  | 0.4437     | 0.4437     | 0.4437     |   0.0 |  0.84
Other   |            | 0.06715    |            |       |  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:        138941.0 ave      138941 max      138941 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138941
Ave neighs/atom = 69.470500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.401783426407, Press = -0.0878621422913582
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   -7851.7589   -7851.7589   -7936.7615   -7936.7615    328.96879    328.96879    23413.195    23413.195   -280.13316   -280.13316 
   25000   -7849.0852   -7849.0852   -7935.7309   -7935.7309    335.32801    335.32801    23416.926    23416.926   -168.18062   -168.18062 
Loop time of 53.1235 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.626 ns/day, 14.757 hours/ns, 18.824 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    | 52.464     | 52.464     | 52.464     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14457    | 0.14457    | 0.14457    |   0.0 |  0.27
Output  | 0.00015569 | 0.00015569 | 0.00015569 |   0.0 |  0.00
Modify  | 0.4475     | 0.4475     | 0.4475     |   0.0 |  0.84
Other   |            | 0.06683    |            |       |  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:        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 = 332.373852053317, Press = -0.892249031846247
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   -7849.0852   -7849.0852   -7935.7309   -7935.7309    335.32801    335.32801    23416.926    23416.926   -168.18062   -168.18062 
   26000   -7846.6744   -7846.6744   -7934.4973   -7934.4973    339.88356    339.88356    23409.837    23409.837    284.55342    284.55342 
Loop time of 52.9888 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.631 ns/day, 14.719 hours/ns, 18.872 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    | 52.329     | 52.329     | 52.329     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.146      | 0.146      | 0.146      |   0.0 |  0.28
Output  | 0.00015425 | 0.00015425 | 0.00015425 |   0.0 |  0.00
Modify  | 0.44612    | 0.44612    | 0.44612    |   0.0 |  0.84
Other   |            | 0.06728    |            |       |  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:        138877.0 ave      138877 max      138877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138877
Ave neighs/atom = 69.438500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.318465098186, Press = -1.56898754788043
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   -7846.6744   -7846.6744   -7934.4973   -7934.4973    339.88356    339.88356    23409.837    23409.837    284.55342    284.55342 
   27000   -7853.1321   -7853.1321   -7936.2399   -7936.2399    321.63591    321.63591    23431.115    23431.115   -1205.6014   -1205.6014 
Loop time of 52.8954 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.633 ns/day, 14.693 hours/ns, 18.905 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    | 52.238     | 52.238     | 52.238     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14433    | 0.14433    | 0.14433    |   0.0 |  0.27
Output  | 0.00020468 | 0.00020468 | 0.00020468 |   0.0 |  0.00
Modify  | 0.44664    | 0.44664    | 0.44664    |   0.0 |  0.84
Other   |            | 0.06655    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5426.00 ave        5426 max        5426 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 = 332.289685731387, Press = -0.124429462249984
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   -7853.1321   -7853.1321   -7936.2399   -7936.2399    321.63591    321.63591    23431.115    23431.115   -1205.6014   -1205.6014 
   28000   -7848.1446   -7848.1446   -7934.3887   -7934.3887    333.77342    333.77342    23405.436    23405.436    826.72059    826.72059 
Loop time of 53.0273 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.629 ns/day, 14.730 hours/ns, 18.858 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    | 52.369     | 52.369     | 52.369     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1449     | 0.1449     | 0.1449     |   0.0 |  0.27
Output  | 0.00015687 | 0.00015687 | 0.00015687 |   0.0 |  0.00
Modify  | 0.44657    | 0.44657    | 0.44657    |   0.0 |  0.84
Other   |            | 0.06689    |            |       |  0.13

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:        138712.0 ave      138712 max      138712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138712
Ave neighs/atom = 69.356000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.235554215861, Press = -1.58235091779851
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   -7848.1446   -7848.1446   -7934.3887   -7934.3887    333.77342    333.77342    23405.436    23405.436    826.72059    826.72059 
   29000   -7854.9769   -7854.9769   -7939.0062   -7939.0062    325.20196    325.20196    23439.372    23439.372     -1873.61     -1873.61 
Loop time of 52.1734 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.656 ns/day, 14.493 hours/ns, 19.167 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    | 51.537     | 51.537     | 51.537     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14079    | 0.14079    | 0.14079    |   0.0 |  0.27
Output  | 0.00015761 | 0.00015761 | 0.00015761 |   0.0 |  0.00
Modify  | 0.42919    | 0.42919    | 0.42919    |   0.0 |  0.82
Other   |            | 0.06597    |            |       |  0.13

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:        138931.0 ave      138931 max      138931 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138931
Ave neighs/atom = 69.465500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.164625414891, Press = -0.467124296740959
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   -7854.9769   -7854.9769   -7939.0062   -7939.0062    325.20196    325.20196    23439.372    23439.372     -1873.61     -1873.61 
   30000   -7848.2055   -7848.2055   -7933.8978   -7933.8978    331.63782    331.63782    23388.692    23388.692    1760.8174    1760.8174 
Loop time of 50.3293 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.717 ns/day, 13.980 hours/ns, 19.869 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    | 49.732     | 49.732     | 49.732     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13477    | 0.13477    | 0.13477    |   0.0 |  0.27
Output  | 0.00015783 | 0.00015783 | 0.00015783 |   0.0 |  0.00
Modify  | 0.39865    | 0.39865    | 0.39865    |   0.0 |  0.79
Other   |            | 0.06351    |            |       |  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:        138567.0 ave      138567 max      138567 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138567
Ave neighs/atom = 69.283500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.199748541952, Press = 0.910134019352296
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   -7848.2055   -7848.2055   -7933.8978   -7933.8978    331.63782    331.63782    23388.692    23388.692    1760.8174    1760.8174 
   31000    -7847.684    -7847.684   -7933.5911   -7933.5911     332.4692     332.4692    23453.768    23453.768   -2746.0138   -2746.0138 
Loop time of 47.7516 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.809 ns/day, 13.264 hours/ns, 20.942 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    | 47.207     | 47.207     | 47.207     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12581    | 0.12581    | 0.12581    |   0.0 |  0.26
Output  | 0.00015667 | 0.00015667 | 0.00015667 |   0.0 |  0.00
Modify  | 0.3576     | 0.3576     | 0.3576     |   0.0 |  0.75
Other   |            | 0.06111    |            |       |  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:        139042.0 ave      139042 max      139042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139042
Ave neighs/atom = 69.521000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.267266005883, Press = -3.22776493636269
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    -7847.684    -7847.684   -7933.5911   -7933.5911     332.4692     332.4692    23453.768    23453.768   -2746.0138   -2746.0138 
   32000   -7847.9081   -7847.9081   -7933.0037   -7933.0037     329.3286     329.3286    23393.554    23393.554    1899.5805    1899.5805 
Loop time of 47.2514 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.829 ns/day, 13.125 hours/ns, 21.163 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    | 46.707     | 46.707     | 46.707     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.27
Output  | 0.00015741 | 0.00015741 | 0.00015741 |   0.0 |  0.00
Modify  | 0.35633    | 0.35633    | 0.35633    |   0.0 |  0.75
Other   |            | 0.06085    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138712.0 ave      138712 max      138712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138712
Ave neighs/atom = 69.356000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.452381891232, Press = 2.62799822853649
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   -7847.9081   -7847.9081   -7933.0037   -7933.0037     329.3286     329.3286    23393.554    23393.554    1899.5805    1899.5805 
   33000   -7848.7142   -7848.7142   -7934.6329   -7934.6329    332.51404    332.51404    23413.992    23413.992   -81.186951   -81.186951 
Loop time of 47.3796 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.824 ns/day, 13.161 hours/ns, 21.106 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    | 46.835     | 46.835     | 46.835     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12651    | 0.12651    | 0.12651    |   0.0 |  0.27
Output  | 0.00020551 | 0.00020551 | 0.00020551 |   0.0 |  0.00
Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 |  0.75
Other   |            | 0.0607     |            |       |  0.13

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:        139048.0 ave      139048 max      139048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139048
Ave neighs/atom = 69.524000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.492976585182, Press = -3.54631973503574
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   -7848.7142   -7848.7142   -7934.6329   -7934.6329    332.51404    332.51404    23413.992    23413.992   -81.186951   -81.186951 
   34000   -7846.7243   -7846.7243   -7933.5847   -7933.5847    336.15865    336.15865    23437.121    23437.121   -1237.1703   -1237.1703 
Loop time of 47.341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.825 ns/day, 13.150 hours/ns, 21.123 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    | 46.795     | 46.795     | 46.795     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12647    | 0.12647    | 0.12647    |   0.0 |  0.27
Output  | 0.00015405 | 0.00015405 | 0.00015405 |   0.0 |  0.00
Modify  | 0.35811    | 0.35811    | 0.35811    |   0.0 |  0.76
Other   |            | 0.06115    |            |       |  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:        138751.0 ave      138751 max      138751 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138751
Ave neighs/atom = 69.375500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.616860227435, Press = 1.22318406786064
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   -7846.7243   -7846.7243   -7933.5847   -7933.5847    336.15865    336.15865    23437.121    23437.121   -1237.1703   -1237.1703 
   35000    -7848.724    -7848.724   -7935.8161   -7935.8161    337.05522    337.05522    23388.982    23388.982    1927.5235    1927.5235 
Loop time of 47.4854 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.820 ns/day, 13.190 hours/ns, 21.059 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    | 46.94      | 46.94      | 46.94      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12603    | 0.12603    | 0.12603    |   0.0 |  0.27
Output  | 0.00015797 | 0.00015797 | 0.00015797 |   0.0 |  0.00
Modify  | 0.35915    | 0.35915    | 0.35915    |   0.0 |  0.76
Other   |            | 0.06044    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 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 = 332.636120461902, Press = -1.92040031842788
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    -7848.724    -7848.724   -7935.8161   -7935.8161    337.05522    337.05522    23388.982    23388.982    1927.5235    1927.5235 
   36000   -7849.0332   -7849.0332   -7935.9337   -7935.9337    336.31408    336.31408    23445.348    23445.348   -1863.9865   -1863.9865 
Loop time of 47.816 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.807 ns/day, 13.282 hours/ns, 20.914 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    | 47.272     | 47.272     | 47.272     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12644    | 0.12644    | 0.12644    |   0.0 |  0.26
Output  | 0.00020043 | 0.00020043 | 0.00020043 |   0.0 |  0.00
Modify  | 0.35743    | 0.35743    | 0.35743    |   0.0 |  0.75
Other   |            | 0.06006    |            |       |  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:        138997.0 ave      138997 max      138997 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138997
Ave neighs/atom = 69.498500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.76191048844, Press = 0.0860785022454451
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   -7849.0332   -7849.0332   -7935.9337   -7935.9337    336.31408    336.31408    23445.348    23445.348   -1863.9865   -1863.9865 
   37000   -7846.6258   -7846.6258   -7933.2269   -7933.2269    335.15518    335.15518    23392.536    23392.536    1920.9253    1920.9253 
Loop time of 47.8921 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.804 ns/day, 13.303 hours/ns, 20.880 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    | 47.347     | 47.347     | 47.347     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12712    | 0.12712    | 0.12712    |   0.0 |  0.27
Output  | 0.00020085 | 0.00020085 | 0.00020085 |   0.0 |  0.00
Modify  | 0.35708    | 0.35708    | 0.35708    |   0.0 |  0.75
Other   |            | 0.06072    |            |       |  0.13

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:        138446.0 ave      138446 max      138446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138446
Ave neighs/atom = 69.223000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.799458062588, Press = -0.736884902707276
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   -7846.6258   -7846.6258   -7933.2269   -7933.2269    335.15518    335.15518    23392.536    23392.536    1920.9253    1920.9253 
   38000   -7847.7956   -7847.7956   -7936.2089   -7936.2089    342.16867    342.16867    23475.977    23475.977   -3875.8623   -3875.8623 
Loop time of 48.775 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 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    | 48.23      | 48.23      | 48.23      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12717    | 0.12717    | 0.12717    |   0.0 |  0.26
Output  | 0.00015636 | 0.00015636 | 0.00015636 |   0.0 |  0.00
Modify  | 0.35609    | 0.35609    | 0.35609    |   0.0 |  0.73
Other   |            | 0.06133    |            |       |  0.13

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:        138967.0 ave      138967 max      138967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138967
Ave neighs/atom = 69.483500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.926213761294, Press = -1.28948928681628
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   -7847.7956   -7847.7956   -7936.2089   -7936.2089    342.16867    342.16867    23475.977    23475.977   -3875.8623   -3875.8623 
   39000   -7850.1824   -7850.1824   -7935.8664   -7935.8664    331.60598    331.60598    23361.544    23361.544    3459.5432    3459.5432 
Loop time of 47.5109 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.819 ns/day, 13.197 hours/ns, 21.048 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    | 46.967     | 46.967     | 46.967     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.26
Output  | 0.00019736 | 0.00019736 | 0.00019736 |   0.0 |  0.00
Modify  | 0.35732    | 0.35732    | 0.35732    |   0.0 |  0.75
Other   |            | 0.06115    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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 = 332.923696768161, Press = 0.38361847824284
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   -7850.1824   -7850.1824   -7935.8664   -7935.8664    331.60598    331.60598    23361.544    23361.544    3459.5432    3459.5432 
   40000   -7847.7073   -7847.7073   -7933.7686   -7933.7686    333.06601    333.06601     23449.05     23449.05   -1733.0217   -1733.0217 
Loop time of 47.7859 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 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    | 47.23      | 47.23      | 47.23      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12839    | 0.12839    | 0.12839    |   0.0 |  0.27
Output  | 0.00015695 | 0.00015695 | 0.00015695 |   0.0 |  0.00
Modify  | 0.36576    | 0.36576    | 0.36576    |   0.0 |  0.77
Other   |            | 0.0615     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139091.0 ave      139091 max      139091 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139091
Ave neighs/atom = 69.545500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.892813077419, Press = -0.903886560256539
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   -7847.7073   -7847.7073   -7933.7686   -7933.7686    333.06601    333.06601     23449.05     23449.05   -1733.0217   -1733.0217 
   41000   -7846.3937   -7846.3937   -7933.8942   -7933.8942    338.63616    338.63616    23405.856    23405.856     572.7716     572.7716 
Loop time of 48.4399 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.784 ns/day, 13.456 hours/ns, 20.644 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    | 47.871     | 47.871     | 47.871     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12857    | 0.12857    | 0.12857    |   0.0 |  0.27
Output  | 0.00021115 | 0.00021115 | 0.00021115 |   0.0 |  0.00
Modify  | 0.3771     | 0.3771     | 0.3771     |   0.0 |  0.78
Other   |            | 0.06255    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5412.00 ave        5412 max        5412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138654.0 ave      138654 max      138654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138654
Ave neighs/atom = 69.327000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.868006335837, Press = 0.346034123726712
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   -7846.3937   -7846.3937   -7933.8942   -7933.8942    338.63616    338.63616    23405.856    23405.856     572.7716     572.7716 
   42000    -7848.984    -7848.984   -7934.8375   -7934.8375    332.26179    332.26179    23437.925    23437.925   -1734.2346   -1734.2346 
Loop time of 48.9605 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 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    | 48.388     | 48.388     | 48.388     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13048    | 0.13048    | 0.13048    |   0.0 |  0.27
Output  | 0.00019008 | 0.00019008 | 0.00019008 |   0.0 |  0.00
Modify  | 0.37877    | 0.37877    | 0.37877    |   0.0 |  0.77
Other   |            | 0.06301    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138923.0 ave      138923 max      138923 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138923
Ave neighs/atom = 69.461500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.964394267061, Press = -0.936287809112908
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    -7848.984    -7848.984   -7934.8375   -7934.8375    332.26179    332.26179    23437.925    23437.925   -1734.2346   -1734.2346 
   43000   -7847.0957   -7847.0957   -7933.8711   -7933.8711    335.83008    335.83008    23413.262    23413.262    211.70792    211.70792 
Loop time of 47.787 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 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    | 47.228     | 47.228     | 47.228     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12845    | 0.12845    | 0.12845    |   0.0 |  0.27
Output  | 0.00015624 | 0.00015624 | 0.00015624 |   0.0 |  0.00
Modify  | 0.36955    | 0.36955    | 0.36955    |   0.0 |  0.77
Other   |            | 0.06132    |            |       |  0.13

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:        138720.0 ave      138720 max      138720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138720
Ave neighs/atom = 69.360000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.975328741142, Press = 0.318433200743246
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   -7847.0957   -7847.0957   -7933.8711   -7933.8711    335.83008    335.83008    23413.262    23413.262    211.70792    211.70792 
   44000   -7847.9317   -7847.9317   -7933.0636   -7933.0636    329.46915    329.46915    23412.234    23412.234    550.26517    550.26517 
Loop time of 46.866 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.844 ns/day, 13.018 hours/ns, 21.337 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    | 46.32      | 46.32      | 46.32      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.27
Output  | 0.00015704 | 0.00015704 | 0.00015704 |   0.0 |  0.00
Modify  | 0.35836    | 0.35836    | 0.35836    |   0.0 |  0.76
Other   |            | 0.0606     |            |       |  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:        138925.0 ave      138925 max      138925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138925
Ave neighs/atom = 69.462500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.091673103171, Press = -2.87369535143952
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   -7847.9317   -7847.9317   -7933.0636   -7933.0636    329.46915    329.46915    23412.234    23412.234    550.26517    550.26517 
   45000   -7848.0882   -7848.0882   -7933.1144   -7933.1144    329.06004    329.06004    23421.167    23421.167    -278.2752    -278.2752 
Loop time of 46.7715 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 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    | 46.228     | 46.228     | 46.228     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1263     | 0.1263     | 0.1263     |   0.0 |  0.27
Output  | 0.00015696 | 0.00015696 | 0.00015696 |   0.0 |  0.00
Modify  | 0.35674    | 0.35674    | 0.35674    |   0.0 |  0.76
Other   |            | 0.06058    |            |       |  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:        138845.0 ave      138845 max      138845 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138845
Ave neighs/atom = 69.422500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.085277694057, Press = 1.79826190354169
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   -7848.0882   -7848.0882   -7933.1144   -7933.1144    329.06004    329.06004    23421.167    23421.167    -278.2752    -278.2752 
   46000   -7850.8952   -7850.8952   -7937.2803   -7937.2803    334.31944    334.31944    23383.357    23383.357    2043.7444    2043.7444 
Loop time of 46.7073 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 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    | 46.162     | 46.162     | 46.162     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12618    | 0.12618    | 0.12618    |   0.0 |  0.27
Output  | 0.00015661 | 0.00015661 | 0.00015661 |   0.0 |  0.00
Modify  | 0.35829    | 0.35829    | 0.35829    |   0.0 |  0.77
Other   |            | 0.06022    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138829.0 ave      138829 max      138829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138829
Ave neighs/atom = 69.414500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.088119963129, Press = -1.85373349661145
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   -7850.8952   -7850.8952   -7937.2803   -7937.2803    334.31944    334.31944    23383.357    23383.357    2043.7444    2043.7444 
   47000   -7846.1569   -7846.1569   -7934.4484   -7934.4484    341.69687    341.69687    23434.581    23434.581    -1118.694    -1118.694 
Loop time of 47.0649 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.074 hours/ns, 21.247 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    | 46.52      | 46.52      | 46.52      |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1261     | 0.1261     | 0.1261     |   0.0 |  0.27
Output  | 0.00015662 | 0.00015662 | 0.00015662 |   0.0 |  0.00
Modify  | 0.35861    | 0.35861    | 0.35861    |   0.0 |  0.76
Other   |            | 0.0604     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138959.0 ave      138959 max      138959 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138959
Ave neighs/atom = 69.479500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.145928747768, Press = 0.694806576182718
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   -7846.1569   -7846.1569   -7934.4484   -7934.4484    341.69687    341.69687    23434.581    23434.581    -1118.694    -1118.694 
   48000   -7849.6545   -7849.6545   -7935.1086   -7935.1086    330.71629    330.71629    23397.103    23397.103    1199.6347    1199.6347 
Loop time of 46.5681 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.936 hours/ns, 21.474 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    | 46.023     | 46.023     | 46.023     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1265     | 0.1265     | 0.1265     |   0.0 |  0.27
Output  | 0.00015811 | 0.00015811 | 0.00015811 |   0.0 |  0.00
Modify  | 0.35809    | 0.35809    | 0.35809    |   0.0 |  0.77
Other   |            | 0.06041    |            |       |  0.13

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:        138807.0 ave      138807 max      138807 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138807
Ave neighs/atom = 69.403500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.169209454853, Press = -1.38722567047517
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   -7849.6545   -7849.6545   -7935.1086   -7935.1086    330.71629    330.71629    23397.103    23397.103    1199.6347    1199.6347 
   49000   -7852.9467   -7852.9467   -7937.9337   -7937.9337    328.90851    328.90851    23467.186    23467.186   -4031.3341   -4031.3341 
Loop time of 46.5555 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.932 hours/ns, 21.480 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    | 46.009     | 46.009     | 46.009     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12774    | 0.12774    | 0.12774    |   0.0 |  0.27
Output  | 0.00015682 | 0.00015682 | 0.00015682 |   0.0 |  0.00
Modify  | 0.35818    | 0.35818    | 0.35818    |   0.0 |  0.77
Other   |            | 0.06026    |            |       |  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:        138857.0 ave      138857 max      138857 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138857
Ave neighs/atom = 69.428500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.165460724569, Press = 1.42756052367915
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   -7852.9467   -7852.9467   -7937.9337   -7937.9337    328.90851    328.90851    23467.186    23467.186   -4031.3341   -4031.3341 
   50000   -7848.3681   -7848.3681   -7934.9322   -7934.9322    335.01196    335.01196    23358.831    23358.831    3667.9888    3667.9888 
Loop time of 46.6773 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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    | 46.132     | 46.132     | 46.132     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12582    | 0.12582    | 0.12582    |   0.0 |  0.27
Output  | 0.00015655 | 0.00015655 | 0.00015655 |   0.0 |  0.00
Modify  | 0.35826    | 0.35826    | 0.35826    |   0.0 |  0.77
Other   |            | 0.0606     |            |       |  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:        138393.0 ave      138393 max      138393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138393
Ave neighs/atom = 69.196500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.100280712463, Press = -1.21464797216579
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   -7848.3681   -7848.3681   -7934.9322   -7934.9322    335.01196    335.01196    23358.831    23358.831    3667.9888    3667.9888 
   51000   -7850.9438   -7850.9438   -7934.0831   -7934.0831    321.75758    321.75758    23443.579    23443.579   -2119.2747   -2119.2747 
Loop time of 53.1221 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.626 ns/day, 14.756 hours/ns, 18.825 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    | 52.461     | 52.461     | 52.461     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14685    | 0.14685    | 0.14685    |   0.0 |  0.28
Output  | 0.0001889  | 0.0001889  | 0.0001889  |   0.0 |  0.00
Modify  | 0.44742    | 0.44742    | 0.44742    |   0.0 |  0.84
Other   |            | 0.06713    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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 = 333.103607232624, Press = -0.445350329510262
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   -7850.9438   -7850.9438   -7934.0831   -7934.0831    321.75758    321.75758    23443.579    23443.579   -2119.2747   -2119.2747 
   52000   -7848.9336   -7848.9336    -7937.687    -7937.687    343.48491    343.48491    23394.144    23394.144    1087.6456    1087.6456 
Loop time of 51.7592 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.669 ns/day, 14.378 hours/ns, 19.320 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    | 51.119     | 51.119     | 51.119     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14236    | 0.14236    | 0.14236    |   0.0 |  0.28
Output  | 0.00015296 | 0.00015296 | 0.00015296 |   0.0 |  0.00
Modify  | 0.43251    | 0.43251    | 0.43251    |   0.0 |  0.84
Other   |            | 0.06571    |            |       |  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:        138699.0 ave      138699 max      138699 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138699
Ave neighs/atom = 69.349500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107979838376, Press = 0.317126385661014
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   -7848.9336   -7848.9336    -7937.687    -7937.687    343.48491    343.48491    23394.144    23394.144    1087.6456    1087.6456 
   53000   -7855.5676   -7855.5676   -7938.9624   -7938.9624    322.74661    322.74661    23428.324    23428.324    -1546.521    -1546.521 
Loop time of 46.6244 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 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    | 46.08      | 46.08      | 46.08      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.27
Output  | 0.00015558 | 0.00015558 | 0.00015558 |   0.0 |  0.00
Modify  | 0.35713    | 0.35713    | 0.35713    |   0.0 |  0.77
Other   |            | 0.06097    |            |       |  0.13

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:        138925.0 ave      138925 max      138925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138925
Ave neighs/atom = 69.462500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.063022163796, Press = -1.23113510359732
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   -7855.5676   -7855.5676   -7938.9624   -7938.9624    322.74661    322.74661    23428.324    23428.324    -1546.521    -1546.521 
   54000   -7847.7709   -7847.7709   -7933.9582   -7933.9582     333.5538     333.5538    23394.439    23394.439    1314.1674    1314.1674 
Loop time of 46.639 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 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    | 46.095     | 46.095     | 46.095     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12681    | 0.12681    | 0.12681    |   0.0 |  0.27
Output  | 0.00015586 | 0.00015586 | 0.00015586 |   0.0 |  0.00
Modify  | 0.35632    | 0.35632    | 0.35632    |   0.0 |  0.76
Other   |            | 0.06069    |            |       |  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:        138607.0 ave      138607 max      138607 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138607
Ave neighs/atom = 69.303500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.027021403681, Press = 2.14361530318172
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   -7847.7709   -7847.7709   -7933.9582   -7933.9582     333.5538     333.5538    23394.439    23394.439    1314.1674    1314.1674 
   55000   -7851.1063   -7851.1063   -7936.1097   -7936.1097    328.97193    328.97193    23419.393    23419.393   -502.84683   -502.84683 
Loop time of 54.3351 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 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    | 53.689     | 53.689     | 53.689     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14293    | 0.14293    | 0.14293    |   0.0 |  0.26
Output  | 0.00015458 | 0.00015458 | 0.00015458 |   0.0 |  0.00
Modify  | 0.43758    | 0.43758    | 0.43758    |   0.0 |  0.81
Other   |            | 0.06581    |            |       |  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:        138934.0 ave      138934 max      138934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138934
Ave neighs/atom = 69.467000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.007844703448, Press = -2.63653006212388
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   -7851.1063   -7851.1063   -7936.1097   -7936.1097    328.97193    328.97193    23419.393    23419.393   -502.84683   -502.84683 
   56000   -7850.3761   -7850.3761   -7933.8118   -7933.8118     322.9048     322.9048    23429.703    23429.703   -1147.5009   -1147.5009 
Loop time of 52.8009 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.636 ns/day, 14.667 hours/ns, 18.939 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    | 52.141     | 52.141     | 52.141     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1462     | 0.1462     | 0.1462     |   0.0 |  0.28
Output  | 0.00024094 | 0.00024094 | 0.00024094 |   0.0 |  0.00
Modify  | 0.44754    | 0.44754    | 0.44754    |   0.0 |  0.85
Other   |            | 0.06603    |            |       |  0.13

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:        138693.0 ave      138693 max      138693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138693
Ave neighs/atom = 69.346500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.982490446119, Press = 1.31216404615394
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   -7850.3761   -7850.3761   -7933.8118   -7933.8118     322.9048     322.9048    23429.703    23429.703   -1147.5009   -1147.5009 
   57000   -7847.9704   -7847.9704   -7934.6616   -7934.6616     335.5041     335.5041    23394.311    23394.311    1436.8893    1436.8893 
Loop time of 46.5878 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 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    | 45.994     | 45.994     | 45.994     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1317     | 0.1317     | 0.1317     |   0.0 |  0.28
Output  | 0.00015567 | 0.00015567 | 0.00015567 |   0.0 |  0.00
Modify  | 0.39604    | 0.39604    | 0.39604    |   0.0 |  0.85
Other   |            | 0.06583    |            |       |  0.14

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:        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 = 332.924222223158, Press = -0.431090146570785
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   -7847.9704   -7847.9704   -7934.6616   -7934.6616     335.5041     335.5041    23394.311    23394.311    1436.8893    1436.8893 
   58000   -7851.5382   -7851.5382   -7935.9592   -7935.9592    326.71815    326.71815    23425.062    23425.062   -1088.3638   -1088.3638 
Loop time of 41.6769 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 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    | 41.139     | 41.139     | 41.139     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12083    | 0.12083    | 0.12083    |   0.0 |  0.29
Output  | 0.00015292 | 0.00015292 | 0.00015292 |   0.0 |  0.00
Modify  | 0.35232    | 0.35232    | 0.35232    |   0.0 |  0.85
Other   |            | 0.06488    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5428.00 ave        5428 max        5428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138837.0 ave      138837 max      138837 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138837
Ave neighs/atom = 69.418500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.915464714887, Press = 0.605649570298774
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   -7851.5382   -7851.5382   -7935.9592   -7935.9592    326.71815    326.71815    23425.062    23425.062   -1088.3638   -1088.3638 
   59000   -7851.4227   -7851.4227    -7936.765    -7936.765    330.28346    330.28346    23372.115    23372.115    2652.1196    2652.1196 
Loop time of 41.7245 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.071 ns/day, 11.590 hours/ns, 23.967 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    | 41.187     | 41.187     | 41.187     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1205     | 0.1205     | 0.1205     |   0.0 |  0.29
Output  | 0.0001557  | 0.0001557  | 0.0001557  |   0.0 |  0.00
Modify  | 0.35202    | 0.35202    | 0.35202    |   0.0 |  0.84
Other   |            | 0.0644     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138722.0 ave      138722 max      138722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138722
Ave neighs/atom = 69.361000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.917675668818, Press = -1.2156162773665
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   -7851.4227   -7851.4227    -7936.765    -7936.765    330.28346    330.28346    23372.115    23372.115    2652.1196    2652.1196 
   60000   -7850.4185   -7850.4185    -7934.828    -7934.828    326.67319    326.67319    23470.341    23470.341   -4016.5896   -4016.5896 
Loop time of 41.6516 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.570 hours/ns, 24.009 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    | 41.112     | 41.112     | 41.112     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.29
Output  | 0.00015408 | 0.00015408 | 0.00015408 |   0.0 |  0.00
Modify  | 0.35323    | 0.35323    | 0.35323    |   0.0 |  0.85
Other   |            | 0.0652     |            |       |  0.16

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:        138967.0 ave      138967 max      138967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138967
Ave neighs/atom = 69.483500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.917746195971, Press = 0.295400108428766
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   -7850.4185   -7850.4185    -7934.828    -7934.828    326.67319    326.67319    23470.341    23470.341   -4016.5896   -4016.5896 
   61000   -7851.6416   -7851.6416   -7939.1409   -7939.1409    338.63139    338.63139    23387.335    23387.335    1609.8382    1609.8382 
Loop time of 41.9458 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.060 ns/day, 11.652 hours/ns, 23.840 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    | 41.405     | 41.405     | 41.405     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.29
Output  | 0.00015443 | 0.00015443 | 0.00015443 |   0.0 |  0.00
Modify  | 0.35432    | 0.35432    | 0.35432    |   0.0 |  0.84
Other   |            | 0.0653     |            |       |  0.16

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:        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 = 332.912135451105, Press = 0.393444114547245
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   -7851.6416   -7851.6416   -7939.1409   -7939.1409    338.63139    338.63139    23387.335    23387.335    1609.8382    1609.8382 
   62000   -7848.3238   -7848.3238   -7935.1636   -7935.1636     336.0789     336.0789    23434.443    23434.443   -1087.5627   -1087.5627 
Loop time of 47.7181 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.811 ns/day, 13.255 hours/ns, 20.956 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    | 47.172     | 47.172     | 47.172     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12698    | 0.12698    | 0.12698    |   0.0 |  0.27
Output  | 0.00015423 | 0.00015423 | 0.00015423 |   0.0 |  0.00
Modify  | 0.35867    | 0.35867    | 0.35867    |   0.0 |  0.75
Other   |            | 0.06008    |            |       |  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:        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 = 332.916116277994, Press = -0.771260151818179
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   -7848.3238   -7848.3238   -7935.1636   -7935.1636     336.0789     336.0789    23434.443    23434.443   -1087.5627   -1087.5627 
   63000   -7851.0823   -7851.0823   -7935.5916   -7935.5916    327.05946    327.05946    23390.642    23390.642    1522.2514    1522.2514 
Loop time of 47.0223 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 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    | 46.477     | 46.477     | 46.477     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12634    | 0.12634    | 0.12634    |   0.0 |  0.27
Output  | 0.0001569  | 0.0001569  | 0.0001569  |   0.0 |  0.00
Modify  | 0.35904    | 0.35904    | 0.35904    |   0.0 |  0.76
Other   |            | 0.05958    |            |       |  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:        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 = 332.925121792371, Press = 0.758821441424838
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   -7851.0823   -7851.0823   -7935.5916   -7935.5916    327.05946    327.05946    23390.642    23390.642    1522.2514    1522.2514 
   64000   -7846.8971   -7846.8971   -7933.8545   -7933.8545    336.53421    336.53421    23417.669    23417.669    233.27202    233.27202 
Loop time of 46.8119 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.003 hours/ns, 21.362 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    | 46.266     | 46.266     | 46.266     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12826    | 0.12826    | 0.12826    |   0.0 |  0.27
Output  | 0.0001544  | 0.0001544  | 0.0001544  |   0.0 |  0.00
Modify  | 0.35857    | 0.35857    | 0.35857    |   0.0 |  0.77
Other   |            | 0.0594     |            |       |  0.13

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:        138972.0 ave      138972 max      138972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138972
Ave neighs/atom = 69.486000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.955268421288, Press = -1.09469108560452
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   -7846.8971   -7846.8971   -7933.8545   -7933.8545    336.53421    336.53421    23417.669    23417.669    233.27202    233.27202 
   65000   -7851.0985   -7851.0985   -7937.1088   -7937.1088    332.86859    332.86859     23429.35     23429.35    -1114.663    -1114.663 
Loop time of 47.0564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.071 hours/ns, 21.251 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    | 46.511     | 46.511     | 46.511     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1269     | 0.1269     | 0.1269     |   0.0 |  0.27
Output  | 0.00015448 | 0.00015448 | 0.00015448 |   0.0 |  0.00
Modify  | 0.35806    | 0.35806    | 0.35806    |   0.0 |  0.76
Other   |            | 0.06       |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138681.0 ave      138681 max      138681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138681
Ave neighs/atom = 69.340500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.962500656858, Press = 1.82660616008222
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   -7851.0985   -7851.0985   -7937.1088   -7937.1088    332.86859    332.86859     23429.35     23429.35    -1114.663    -1114.663 
   66000   -7847.2473   -7847.2473   -7934.1376   -7934.1376    336.27429    336.27429    23405.077    23405.077    986.82452    986.82452 
Loop time of 46.8132 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.004 hours/ns, 21.361 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    | 46.267     | 46.267     | 46.267     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.128      | 0.128      | 0.128      |   0.0 |  0.27
Output  | 0.00015904 | 0.00015904 | 0.00015904 |   0.0 |  0.00
Modify  | 0.35921    | 0.35921    | 0.35921    |   0.0 |  0.77
Other   |            | 0.05889    |            |       |  0.13

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:        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 = 332.923078842571, Press = -1.15848371205006
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   -7847.2473   -7847.2473   -7934.1376   -7934.1376    336.27429    336.27429    23405.077    23405.077    986.82452    986.82452 
   67000   -7847.5789   -7847.5789   -7934.3004   -7934.3004    335.62136    335.62136    23413.737    23413.737    190.67397    190.67397 
Loop time of 46.9261 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.035 hours/ns, 21.310 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    | 46.381     | 46.381     | 46.381     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12712    | 0.12712    | 0.12712    |   0.0 |  0.27
Output  | 0.00015558 | 0.00015558 | 0.00015558 |   0.0 |  0.00
Modify  | 0.35793    | 0.35793    | 0.35793    |   0.0 |  0.76
Other   |            | 0.05955    |            |       |  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:        138817.0 ave      138817 max      138817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138817
Ave neighs/atom = 69.408500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.925888116081, Press = -0.0683809188103961
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   -7847.5789   -7847.5789   -7934.3004   -7934.3004    335.62136    335.62136    23413.737    23413.737    190.67397    190.67397 
   68000   -7849.4646   -7849.4646   -7933.8099   -7933.8099    326.42511    326.42511    23412.887    23412.887    470.00958    470.00958 
Loop time of 46.811 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.846 ns/day, 13.003 hours/ns, 21.363 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    | 46.265     | 46.265     | 46.265     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.27
Output  | 0.00019945 | 0.00019945 | 0.00019945 |   0.0 |  0.00
Modify  | 0.35945    | 0.35945    | 0.35945    |   0.0 |  0.77
Other   |            | 0.05929    |            |       |  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:        138836.0 ave      138836 max      138836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138836
Ave neighs/atom = 69.418000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23414.9841924616

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0