# 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 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== 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-XXXXXXHAa2QE/FeCrW_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXHAa2QE/FeCrW_s.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 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_699257350704_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8116.3885     -8116.3885     -8202.4715     -8202.4715      333.15         333.15         23541.376      23541.376      3905.7411      3905.7411    
      1000  -8030.2922     -8030.2922     -8117.8395     -8117.8395      338.81696      338.81696      23647.304      23647.304     -3529.1022     -3529.1022    
Loop time of 14.5043 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.957 ns/day, 4.029 hours/ns, 68.945 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.286     | 14.286     | 14.286     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020319   | 0.020319   | 0.020319   |   0.0 |  0.14
Output  | 0.00020037 | 0.00020037 | 0.00020037 |   0.0 |  0.00
Modify  | 0.17281    | 0.17281    | 0.17281    |   0.0 |  1.19
Other   |            | 0.02466    |            |       |  0.17

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

Total # of neighbors = 136000
Ave neighs/atom = 68
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  -8030.2922     -8030.2922     -8117.8395     -8117.8395      338.81696      338.81696      23647.304      23647.304     -3529.1022     -3529.1022    
      2000  -8027.1946     -8027.1946     -8118.8771     -8118.8771      354.82075      354.82075      23584.238      23584.238      2682.2641      2682.2641    
Loop time of 15.1524 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.702 ns/day, 4.209 hours/ns, 65.996 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.963     | 14.963     | 14.963     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030641   | 0.030641   | 0.030641   |   0.0 |  0.20
Output  | 9.8354e-05 | 9.8354e-05 | 9.8354e-05 |   0.0 |  0.00
Modify  | 0.15007    | 0.15007    | 0.15007    |   0.0 |  0.99
Other   |            | 0.00826    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5444 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137213 ave      137213 max      137213 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137213
Ave neighs/atom = 68.6065
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  -8027.1946     -8027.1946     -8118.8771     -8118.8771      354.82075      354.82075      23584.238      23584.238      2682.2641      2682.2641    
      3000  -8032.1481     -8032.1481     -8111.0776     -8111.0776      305.46536      305.46536      23661.417      23661.417     -4913.9403     -4913.9403    
Loop time of 12.1772 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.095 ns/day, 3.383 hours/ns, 82.121 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.03      | 12.03      | 12.03      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030623   | 0.030623   | 0.030623   |   0.0 |  0.25
Output  | 8.1533e-05 | 8.1533e-05 | 8.1533e-05 |   0.0 |  0.00
Modify  | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.90
Other   |            | 0.00712    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5438 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137231 ave      137231 max      137231 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137231
Ave neighs/atom = 68.6155
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  -8032.1481     -8032.1481     -8111.0776     -8111.0776      305.46536      305.46536      23661.417      23661.417     -4913.9403     -4913.9403    
      4000  -8027.208      -8027.208      -8115.3532     -8115.3532      341.13106      341.13106      23573.979      23573.979      3433.1795      3433.1795    
Loop time of 12.9842 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.654 ns/day, 3.607 hours/ns, 77.017 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.802     | 12.802     | 12.802     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032403   | 0.032403   | 0.032403   |   0.0 |  0.25
Output  | 7.1284e-05 | 7.1284e-05 | 7.1284e-05 |   0.0 |  0.00
Modify  | 0.14302    | 0.14302    | 0.14302    |   0.0 |  1.10
Other   |            | 0.006662   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5405 ave        5405 max        5405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137405 ave      137405 max      137405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137405
Ave neighs/atom = 68.7025
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  -8027.208      -8027.208      -8115.3532     -8115.3532      341.13106      341.13106      23573.979      23573.979      3433.1795      3433.1795    
      5000  -8031.5722     -8031.5722     -8115.1407     -8115.1407      323.41865      323.41865      23613.777      23613.777     -175.47069     -175.47069    
Loop time of 12.4356 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.948 ns/day, 3.454 hours/ns, 80.414 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.285     | 12.285     | 12.285     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029633   | 0.029633   | 0.029633   |   0.0 |  0.24
Output  | 3.8883e-05 | 3.8883e-05 | 3.8883e-05 |   0.0 |  0.00
Modify  | 0.11415    | 0.11415    | 0.11415    |   0.0 |  0.92
Other   |            | 0.006723   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5435 ave        5435 max        5435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137610 ave      137610 max      137610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137610
Ave neighs/atom = 68.805
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 = 323.033986454526, Press = 814.904057984792
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  -8031.5722     -8031.5722     -8115.1407     -8115.1407      323.41865      323.41865      23613.777      23613.777     -175.47069     -175.47069    
      6000  -8029.5122     -8029.5122     -8117.7911     -8117.7911      341.64844      341.64844      23612.969      23612.969      21.925983      21.925983    
Loop time of 14.1444 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.108 ns/day, 3.929 hours/ns, 70.700 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.928     | 13.928     | 13.928     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046604   | 0.046604   | 0.046604   |   0.0 |  0.33
Output  | 3.3543e-05 | 3.3543e-05 | 3.3543e-05 |   0.0 |  0.00
Modify  | 0.16347    | 0.16347    | 0.16347    |   0.0 |  1.16
Other   |            | 0.006613   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5436 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137394 ave      137394 max      137394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137394
Ave neighs/atom = 68.697
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 = 332.557736792243, Press = 25.2943688151304
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  -8029.5122     -8029.5122     -8117.7911     -8117.7911      341.64844      341.64844      23612.969      23612.969      21.925983      21.925983    
      7000  -8030.2009     -8030.2009     -8123.9461     -8123.9461      362.80345      362.80345      23596.755      23596.755      1413.0733      1413.0733    
Loop time of 12.6914 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.808 ns/day, 3.525 hours/ns, 78.794 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.567     | 12.567     | 12.567     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030018   | 0.030018   | 0.030018   |   0.0 |  0.24
Output  | 5.7468e-05 | 5.7468e-05 | 5.7468e-05 |   0.0 |  0.00
Modify  | 0.087014   | 0.087014   | 0.087014   |   0.0 |  0.69
Other   |            | 0.006859   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5440 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137197 ave      137197 max      137197 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137197
Ave neighs/atom = 68.5985
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 = 331.046908459458, Press = 23.6636226443466
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  -8030.2009     -8030.2009     -8123.9461     -8123.9461      362.80345      362.80345      23596.755      23596.755      1413.0733      1413.0733    
      8000  -8030.8779     -8030.8779     -8118.1781     -8118.1781      337.86101      337.86101      23676.542      23676.542     -6062.2934     -6062.2934    
Loop time of 12.7493 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.777 ns/day, 3.541 hours/ns, 78.436 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.631     | 12.631     | 12.631     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037128   | 0.037128   | 0.037128   |   0.0 |  0.29
Output  | 3.3614e-05 | 3.3614e-05 | 3.3614e-05 |   0.0 |  0.00
Modify  | 0.074351   | 0.074351   | 0.074351   |   0.0 |  0.58
Other   |            | 0.006748   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5450 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137098 ave      137098 max      137098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137098
Ave neighs/atom = 68.549
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 = 331.49129709797, Press = 13.0986259500988
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  -8030.8779     -8030.8779     -8118.1781     -8118.1781      337.86101      337.86101      23676.542      23676.542     -6062.2934     -6062.2934    
      9000  -8028.7135     -8028.7135     -8113.8945     -8113.8945      329.65903      329.65903      23567.007      23567.007      4017.2961      4017.2961    
Loop time of 18.0825 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.778 ns/day, 5.023 hours/ns, 55.302 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.862     | 17.862     | 17.862     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030889   | 0.030889   | 0.030889   |   0.0 |  0.17
Output  | 4.1498e-05 | 4.1498e-05 | 4.1498e-05 |   0.0 |  0.00
Modify  | 0.16619    | 0.16619    | 0.16619    |   0.0 |  0.92
Other   |            | 0.02345    |            |       |  0.13

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5427 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137041 ave      137041 max      137041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137041
Ave neighs/atom = 68.5205
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 = 331.695949539135, Press = 0.0446398816939109
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  -8028.7135     -8028.7135     -8113.8945     -8113.8945      329.65903      329.65903      23567.007      23567.007      4017.2961      4017.2961    
     10000  -8034.2389     -8034.2389     -8115.3536     -8115.3536      313.92212      313.92212      23635.956      23635.956     -2493.2839     -2493.2839    
Loop time of 17.8427 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.842 ns/day, 4.956 hours/ns, 56.045 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.697     | 17.697     | 17.697     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030025   | 0.030025   | 0.030025   |   0.0 |  0.17
Output  | 3.3282e-05 | 3.3282e-05 | 3.3282e-05 |   0.0 |  0.00
Modify  | 0.10936    | 0.10936    | 0.10936    |   0.0 |  0.61
Other   |            | 0.006739   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5436 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137478 ave      137478 max      137478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137478
Ave neighs/atom = 68.739
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 = 331.879577775531, Press = 12.910465702218
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  -8034.2389     -8034.2389     -8115.3536     -8115.3536      313.92212      313.92212      23635.956      23635.956     -2493.2839     -2493.2839    
     11000  -8028.93       -8028.93       -8119.4149     -8119.4149      350.18578      350.18578      23597.146      23597.146      1590.4815      1590.4815    
Loop time of 13.6776 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.317 ns/day, 3.799 hours/ns, 73.112 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.489     | 13.489     | 13.489     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065594   | 0.065594   | 0.065594   |   0.0 |  0.48
Output  | 3.6869e-05 | 3.6869e-05 | 3.6869e-05 |   0.0 |  0.00
Modify  | 0.1164     | 0.1164     | 0.1164     |   0.0 |  0.85
Other   |            | 0.006817   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5440 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137256 ave      137256 max      137256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137256
Ave neighs/atom = 68.628
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 = 331.608320610859, Press = 2.23233727873776
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  -8028.93       -8028.93       -8119.4149     -8119.4149      350.18578      350.18578      23597.146      23597.146      1590.4815      1590.4815    
     12000  -8032.7277     -8032.7277     -8116.7114     -8116.7114      325.0258       325.0258       23626.792      23626.792     -1413.6448     -1413.6448    
Loop time of 7.51866 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.491 ns/day, 2.089 hours/ns, 133.002 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4276     | 7.4276     | 7.4276     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01945    | 0.01945    | 0.01945    |   0.0 |  0.26
Output  | 4.0285e-05 | 4.0285e-05 | 4.0285e-05 |   0.0 |  0.00
Modify  | 0.064887   | 0.064887   | 0.064887   |   0.0 |  0.86
Other   |            | 0.006682   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137200 ave      137200 max      137200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137200
Ave neighs/atom = 68.6
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 = 331.63438818462, Press = 9.81389984579255
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  -8032.7277     -8032.7277     -8116.7114     -8116.7114      325.0258       325.0258       23626.792      23626.792     -1413.6448     -1413.6448    
     13000  -8029.321      -8029.321      -8115.6286     -8115.6286      334.0196       334.0196       23598.279      23598.279      1262.189       1262.189     
Loop time of 12.266 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.044 ns/day, 3.407 hours/ns, 81.526 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.118     | 12.118     | 12.118     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019533   | 0.019533   | 0.019533   |   0.0 |  0.16
Output  | 3.1048e-05 | 3.1048e-05 | 3.1048e-05 |   0.0 |  0.00
Modify  | 0.12149    | 0.12149    | 0.12149    |   0.0 |  0.99
Other   |            | 0.006786   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5423 ave        5423 max        5423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137260 ave      137260 max      137260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137260
Ave neighs/atom = 68.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.66521471467, Press = 1.26286769178856
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  -8029.321      -8029.321      -8115.6286     -8115.6286      334.0196       334.0196       23598.279      23598.279      1262.189       1262.189     
     14000  -8031.5688     -8031.5688     -8114.4233     -8114.4233      320.65518      320.65518      23631.091      23631.091     -1630.5207     -1630.5207    
Loop time of 10.3744 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.328 ns/day, 2.882 hours/ns, 96.391 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.234     | 10.234     | 10.234     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020001   | 0.020001   | 0.020001   |   0.0 |  0.19
Output  | 3.6449e-05 | 3.6449e-05 | 3.6449e-05 |   0.0 |  0.00
Modify  | 0.096288   | 0.096288   | 0.096288   |   0.0 |  0.93
Other   |            | 0.02427    |            |       |  0.23

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5447 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137347 ave      137347 max      137347 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137347
Ave neighs/atom = 68.6735
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 = 331.933655109572, Press = 12.8586202761687
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  -8031.5688     -8031.5688     -8114.4233     -8114.4233      320.65518      320.65518      23631.091      23631.091     -1630.5207     -1630.5207    
     15000  -8030.6048     -8030.6048     -8115.3376     -8115.3376      327.92467      327.92467      23608.512      23608.512      371.87066      371.87066    
Loop time of 12.4081 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.963 ns/day, 3.447 hours/ns, 80.592 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.281     | 12.281     | 12.281     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019603   | 0.019603   | 0.019603   |   0.0 |  0.16
Output  | 2.9335e-05 | 2.9335e-05 | 2.9335e-05 |   0.0 |  0.00
Modify  | 0.101      | 0.101      | 0.101      |   0.0 |  0.81
Other   |            | 0.006788   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137337 ave      137337 max      137337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137337
Ave neighs/atom = 68.6685
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 = 331.970694725111, Press = -4.82849644826011
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  -8030.6048     -8030.6048     -8115.3376     -8115.3376      327.92467      327.92467      23608.512      23608.512      371.87066      371.87066    
     16000  -8029.9061     -8029.9061     -8114.5269     -8114.5269      327.49123      327.49123      23607.865      23607.865      352.01274      352.01274    
Loop time of 10.6328 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.126 ns/day, 2.954 hours/ns, 94.048 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.488     | 10.488     | 10.488     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019354   | 0.019354   | 0.019354   |   0.0 |  0.18
Output  | 5.834e-05  | 5.834e-05  | 5.834e-05  |   0.0 |  0.00
Modify  | 0.11907    | 0.11907    | 0.11907    |   0.0 |  1.12
Other   |            | 0.006735   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5419 ave        5419 max        5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137277 ave      137277 max      137277 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137277
Ave neighs/atom = 68.6385
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 = 332.017451398188, Press = 9.61194080236726
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  -8029.9061     -8029.9061     -8114.5269     -8114.5269      327.49123      327.49123      23607.865      23607.865      352.01274      352.01274    
     17000  -8028.8354     -8028.8354     -8117.1202     -8117.1202      341.67116      341.67116      23628.157      23628.157     -1214.539      -1214.539     
Loop time of 14.6267 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.907 ns/day, 4.063 hours/ns, 68.368 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.46      | 14.46      | 14.46      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019616   | 0.019616   | 0.019616   |   0.0 |  0.13
Output  | 3.3593e-05 | 3.3593e-05 | 3.3593e-05 |   0.0 |  0.00
Modify  | 0.14001    | 0.14001    | 0.14001    |   0.0 |  0.96
Other   |            | 0.006845   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5434 ave        5434 max        5434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137372 ave      137372 max      137372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137372
Ave neighs/atom = 68.686
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 = 331.868563167369, Press = 1.51516452452677
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  -8028.8354     -8028.8354     -8117.1202     -8117.1202      341.67116      341.67116      23628.157      23628.157     -1214.539      -1214.539     
     18000  -8032.5512     -8032.5512     -8121.5443     -8121.5443      344.41244      344.41244      23598.654      23598.654      1174.054       1174.054     
Loop time of 10.1546 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.508 ns/day, 2.821 hours/ns, 98.478 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.022     | 10.022     | 10.022     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038694   | 0.038694   | 0.038694   |   0.0 |  0.38
Output  | 0.0001258  | 0.0001258  | 0.0001258  |   0.0 |  0.00
Modify  | 0.086751   | 0.086751   | 0.086751   |   0.0 |  0.85
Other   |            | 0.006848   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5432 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137186 ave      137186 max      137186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137186
Ave neighs/atom = 68.593
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 = 331.848930302715, Press = 3.49292055757548
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  -8032.5512     -8032.5512     -8121.5443     -8121.5443      344.41244      344.41244      23598.654      23598.654      1174.054       1174.054     
     19000  -8029.2622     -8029.2622     -8113.8415     -8113.8415      327.33068      327.33068      23630.142      23630.142     -1654.002      -1654.002     
Loop time of 11.2708 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.666 ns/day, 3.131 hours/ns, 88.725 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.129     | 11.129     | 11.129     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019577   | 0.019577   | 0.019577   |   0.0 |  0.17
Output  | 3.4515e-05 | 3.4515e-05 | 3.4515e-05 |   0.0 |  0.00
Modify  | 0.097472   | 0.097472   | 0.097472   |   0.0 |  0.86
Other   |            | 0.02464    |            |       |  0.22

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5442 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137125 ave      137125 max      137125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137125
Ave neighs/atom = 68.5625
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 = 331.722249044532, Press = 4.36376479830348
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  -8029.2622     -8029.2622     -8113.8415     -8113.8415      327.33068      327.33068      23630.142      23630.142     -1654.002      -1654.002     
     20000  -8031.28       -8031.28       -8118.4512     -8118.4512      337.3615       337.3615       23597.882      23597.882      1196.3121      1196.3121    
Loop time of 8.84532 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.768 ns/day, 2.457 hours/ns, 113.054 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.744      | 8.744      | 8.744      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019424   | 0.019424   | 0.019424   |   0.0 |  0.22
Output  | 3.6999e-05 | 3.6999e-05 | 3.6999e-05 |   0.0 |  0.00
Modify  | 0.075219   | 0.075219   | 0.075219   |   0.0 |  0.85
Other   |            | 0.006669   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5415 ave        5415 max        5415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137298 ave      137298 max      137298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137298
Ave neighs/atom = 68.649
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 = 331.774597226072, Press = 1.41218882701356
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  -8031.28       -8031.28       -8118.4512     -8118.4512      337.3615       337.3615       23597.882      23597.882      1196.3121      1196.3121    
     21000  -8028.1915     -8028.1915     -8113.4611     -8113.4611      330.00228      330.00228      23634.281      23634.281     -2022.576      -2022.576     
Loop time of 8.63496 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.006 ns/day, 2.399 hours/ns, 115.808 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5181     | 8.5181     | 8.5181     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045475   | 0.045475   | 0.045475   |   0.0 |  0.53
Output  | 6.1075e-05 | 6.1075e-05 | 6.1075e-05 |   0.0 |  0.00
Modify  | 0.064604   | 0.064604   | 0.064604   |   0.0 |  0.75
Other   |            | 0.006676   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5426 ave        5426 max        5426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137224 ave      137224 max      137224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137224
Ave neighs/atom = 68.612
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 = 331.662878043937, Press = 5.14964138713649
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  -8028.1915     -8028.1915     -8113.4611     -8113.4611      330.00228      330.00228      23634.281      23634.281     -2022.576      -2022.576     
     22000  -8030.6254     -8030.6254     -8120.429      -8120.429       347.5494       347.5494       23571.494      23571.494      3853.1408      3853.1408    
Loop time of 9.44658 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.146 ns/day, 2.624 hours/ns, 105.858 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3453     | 9.3453     | 9.3453     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01936    | 0.01936    | 0.01936    |   0.0 |  0.20
Output  | 3.2922e-05 | 3.2922e-05 | 3.2922e-05 |   0.0 |  0.00
Modify  | 0.075303   | 0.075303   | 0.075303   |   0.0 |  0.80
Other   |            | 0.006619   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5426 ave        5426 max        5426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137405 ave      137405 max      137405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137405
Ave neighs/atom = 68.7025
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 = 331.830151144848, Press = -3.05136086137975
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  -8030.6254     -8030.6254     -8120.429      -8120.429       347.5494       347.5494       23571.494      23571.494      3853.1408      3853.1408    
     23000  -8026.4515     -8026.4515     -8114.2459     -8114.2459      339.77338      339.77338      23629.675      23629.675     -1441.2491     -1441.2491    
Loop time of 11.7817 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.333 ns/day, 3.273 hours/ns, 84.877 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.637     | 11.637     | 11.637     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040968   | 0.040968   | 0.040968   |   0.0 |  0.35
Output  | 3.6308e-05 | 3.6308e-05 | 3.6308e-05 |   0.0 |  0.00
Modify  | 0.085678   | 0.085678   | 0.085678   |   0.0 |  0.73
Other   |            | 0.01765    |            |       |  0.15

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5439 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137367 ave      137367 max      137367 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137367
Ave neighs/atom = 68.6835
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 = 332.050004262268, Press = 7.05589572792623
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  -8026.4515     -8026.4515     -8114.2459     -8114.2459      339.77338      339.77338      23629.675      23629.675     -1441.2491     -1441.2491    
     24000  -8028.182      -8028.182      -8110.4523     -8110.4523      318.39492      318.39492      23604.67       23604.67       711.72226      711.72226    
Loop time of 12.3626 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.989 ns/day, 3.434 hours/ns, 80.889 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.198     | 12.198     | 12.198     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022246   | 0.022246   | 0.022246   |   0.0 |  0.18
Output  | 2.5798e-05 | 2.5798e-05 | 2.5798e-05 |   0.0 |  0.00
Modify  | 0.11663    | 0.11663    | 0.11663    |   0.0 |  0.94
Other   |            | 0.02545    |            |       |  0.21

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5408 ave        5408 max        5408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137355 ave      137355 max      137355 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137355
Ave neighs/atom = 68.6775
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 = 332.03378363617, Press = 0.237494007761178
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  -8028.182      -8028.182      -8110.4523     -8110.4523      318.39492      318.39492      23604.67       23604.67       711.72226      711.72226    
     25000  -8028.0445     -8028.0445     -8116.3457     -8116.3457      341.73445      341.73445      23616.815      23616.815     -285.05798     -285.05798    
Loop time of 12.1762 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.096 ns/day, 3.382 hours/ns, 82.127 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.052     | 12.052     | 12.052     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019535   | 0.019535   | 0.019535   |   0.0 |  0.16
Output  | 3.6178e-05 | 3.6178e-05 | 3.6178e-05 |   0.0 |  0.00
Modify  | 0.086534   | 0.086534   | 0.086534   |   0.0 |  0.71
Other   |            | 0.01767    |            |       |  0.15

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5436 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137373 ave      137373 max      137373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137373
Ave neighs/atom = 68.6865
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 = 331.990121322657, Press = 3.9566979860493
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  -8028.0445     -8028.0445     -8116.3457     -8116.3457      341.73445      341.73445      23616.815      23616.815     -285.05798     -285.05798    
     26000  -8031.9841     -8031.9841     -8116.2776     -8116.2776      326.22439      326.22439      23602.82       23602.82       685.12709      685.12709    
Loop time of 10.9755 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.872 ns/day, 3.049 hours/ns, 91.112 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.834     | 10.834     | 10.834     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056031   | 0.056031   | 0.056031   |   0.0 |  0.51
Output  | 0.00012164 | 0.00012164 | 0.00012164 |   0.0 |  0.00
Modify  | 0.078181   | 0.078181   | 0.078181   |   0.0 |  0.71
Other   |            | 0.007187   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5420 ave        5420 max        5420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137329 ave      137329 max      137329 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137329
Ave neighs/atom = 68.6645
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 = 331.880433515279, Press = 0.388447666835232
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  -8031.9841     -8031.9841     -8116.2776     -8116.2776      326.22439      326.22439      23602.82       23602.82       685.12709      685.12709    
     27000  -8029.884      -8029.884      -8115.9536     -8115.9536      333.09813      333.09813      23619.253      23619.253     -884.59545     -884.59545    
Loop time of 10.7827 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.013 ns/day, 2.995 hours/ns, 92.741 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.673     | 10.673     | 10.673     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027752   | 0.027752   | 0.027752   |   0.0 |  0.26
Output  | 5.5835e-05 | 5.5835e-05 | 5.5835e-05 |   0.0 |  0.00
Modify  | 0.075401   | 0.075401   | 0.075401   |   0.0 |  0.70
Other   |            | 0.00675    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5442 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137298 ave      137298 max      137298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137298
Ave neighs/atom = 68.649
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 = 331.88632690232, Press = 5.07143512198765
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  -8029.884      -8029.884      -8115.9536     -8115.9536      333.09813      333.09813      23619.253      23619.253     -884.59545     -884.59545    
     28000  -8027.5655     -8027.5655     -8118.6137     -8118.6137      352.366        352.366        23618.017      23618.017     -247.87089     -247.87089    
Loop time of 10.8002 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.000 ns/day, 3.000 hours/ns, 92.591 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.672     | 10.672     | 10.672     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019409   | 0.019409   | 0.019409   |   0.0 |  0.18
Output  | 3.0217e-05 | 3.0217e-05 | 3.0217e-05 |   0.0 |  0.00
Modify  | 0.10235    | 0.10235    | 0.10235    |   0.0 |  0.95
Other   |            | 0.006781   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5424 ave        5424 max        5424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137398 ave      137398 max      137398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137398
Ave neighs/atom = 68.699
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 = 331.933846293734, Press = -2.26072511626196
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  -8027.5655     -8027.5655     -8118.6137     -8118.6137      352.366        352.366        23618.017      23618.017     -247.87089     -247.87089    
     29000  -8030.228      -8030.228      -8117.4433     -8117.4433      337.53239      337.53239      23598.099      23598.099      1400.1103      1400.1103    
Loop time of 7.50488 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.513 ns/day, 2.085 hours/ns, 133.247 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4133     | 7.4133     | 7.4133     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019493   | 0.019493   | 0.019493   |   0.0 |  0.26
Output  | 2.9085e-05 | 2.9085e-05 | 2.9085e-05 |   0.0 |  0.00
Modify  | 0.065284   | 0.065284   | 0.065284   |   0.0 |  0.87
Other   |            | 0.006794   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137182 ave      137182 max      137182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137182
Ave neighs/atom = 68.591
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 = 332.032008120366, Press = 4.36453077359944
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  -8030.228      -8030.228      -8117.4433     -8117.4433      337.53239      337.53239      23598.099      23598.099      1400.1103      1400.1103    
     30000  -8025.286      -8025.286      -8115.6627     -8115.6627      349.76698      349.76698      23636.333      23636.333     -1965.0849     -1965.0849    
Loop time of 8.6749 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.960 ns/day, 2.410 hours/ns, 115.275 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5634     | 8.5634     | 8.5634     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029506   | 0.029506   | 0.029506   |   0.0 |  0.34
Output  | 2.8032e-05 | 2.8032e-05 | 2.8032e-05 |   0.0 |  0.00
Modify  | 0.075213   | 0.075213   | 0.075213   |   0.0 |  0.87
Other   |            | 0.006703   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137252 ave      137252 max      137252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137252
Ave neighs/atom = 68.626
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.183290493402, Press = 0.291109441040716
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  -8025.286      -8025.286      -8115.6627     -8115.6627      349.76698      349.76698      23636.333      23636.333     -1965.0849     -1965.0849    
     31000  -8030.7058     -8030.7058     -8116.9611     -8116.9611      333.81682      333.81682      23584.507      23584.507      2437.4844      2437.4844    
Loop time of 10.2739 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.410 ns/day, 2.854 hours/ns, 97.334 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.172     | 10.172     | 10.172     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019265   | 0.019265   | 0.019265   |   0.0 |  0.19
Output  | 3.5697e-05 | 3.5697e-05 | 3.5697e-05 |   0.0 |  0.00
Modify  | 0.075902   | 0.075902   | 0.075902   |   0.0 |  0.74
Other   |            | 0.006699   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5410 ave        5410 max        5410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137283 ave      137283 max      137283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137283
Ave neighs/atom = 68.6415
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 = 332.299671212267, Press = 1.4787251686661
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  -8030.7058     -8030.7058     -8116.9611     -8116.9611      333.81682      333.81682      23584.507      23584.507      2437.4844      2437.4844    
     32000  -8027.2581     -8027.2581     -8113.1787     -8113.1787      332.52165      332.52165      23666.703      23666.703     -4806.052      -4806.052     
Loop time of 12.2732 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.040 ns/day, 3.409 hours/ns, 81.478 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.131     | 12.131     | 12.131     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039907   | 0.039907   | 0.039907   |   0.0 |  0.33
Output  | 3.2141e-05 | 3.2141e-05 | 3.2141e-05 |   0.0 |  0.00
Modify  | 0.087065   | 0.087065   | 0.087065   |   0.0 |  0.71
Other   |            | 0.01501    |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5436 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137450 ave      137450 max      137450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137450
Ave neighs/atom = 68.725
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 = 332.417751892663, Press = 3.48560546861545
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  -8027.2581     -8027.2581     -8113.1787     -8113.1787      332.52165      332.52165      23666.703      23666.703     -4806.052      -4806.052     
     33000  -8029.8315     -8029.8315     -8114.4916     -8114.4916      327.64332      327.64332      23584.199      23584.199      2522.0834      2522.0834    
Loop time of 11.9649 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.221 ns/day, 3.324 hours/ns, 83.578 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.812     | 11.812     | 11.812     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032434   | 0.032434   | 0.032434   |   0.0 |  0.27
Output  | 3.3723e-05 | 3.3723e-05 | 3.3723e-05 |   0.0 |  0.00
Modify  | 0.11335    | 0.11335    | 0.11335    |   0.0 |  0.95
Other   |            | 0.006705   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5416 ave        5416 max        5416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137197 ave      137197 max      137197 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137197
Ave neighs/atom = 68.5985
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 = 332.435690708699, Press = -0.876433756787116
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  -8029.8315     -8029.8315     -8114.4916     -8114.4916      327.64332      327.64332      23584.199      23584.199      2522.0834      2522.0834    
     34000  -8032.1472     -8032.1472     -8119.443      -8119.443       337.84366      337.84366      23620.54       23620.54      -631.63007     -631.63007    
Loop time of 12.8358 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.731 ns/day, 3.565 hours/ns, 77.907 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.662     | 12.662     | 12.662     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040205   | 0.040205   | 0.040205   |   0.0 |  0.31
Output  | 2.9214e-05 | 2.9214e-05 | 2.9214e-05 |   0.0 |  0.00
Modify  | 0.12684    | 0.12684    | 0.12684    |   0.0 |  0.99
Other   |            | 0.006737   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5435 ave        5435 max        5435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137443 ave      137443 max      137443 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137443
Ave neighs/atom = 68.7215
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 = 332.444134351865, Press = 3.58051239034404
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  -8032.1472     -8032.1472     -8119.443      -8119.443       337.84366      337.84366      23620.54       23620.54      -631.63007     -631.63007    
     35000  -8028.9119     -8028.9119     -8115.3809     -8115.3809      334.64414      334.64414      23605.268      23605.268      527.74592      527.74592    
Loop time of 11.0738 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.802 ns/day, 3.076 hours/ns, 90.303 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.914     | 10.914     | 10.914     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032514   | 0.032514   | 0.032514   |   0.0 |  0.29
Output  | 5.1116e-05 | 5.1116e-05 | 5.1116e-05 |   0.0 |  0.00
Modify  | 0.12016    | 0.12016    | 0.12016    |   0.0 |  1.09
Other   |            | 0.006751   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5434 ave        5434 max        5434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137137 ave      137137 max      137137 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137137
Ave neighs/atom = 68.5685
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 = 332.370858836662, Press = -0.303681329091328
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  -8028.9119     -8028.9119     -8115.3809     -8115.3809      334.64414      334.64414      23605.268      23605.268      527.74592      527.74592    
     36000  -8034.0156     -8034.0156     -8117.6801     -8117.6801      323.79036      323.79036      23617.458      23617.458     -633.12207     -633.12207    
Loop time of 12.6144 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.849 ns/day, 3.504 hours/ns, 79.274 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.454     | 12.454     | 12.454     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040349   | 0.040349   | 0.040349   |   0.0 |  0.32
Output  | 3.2832e-05 | 3.2832e-05 | 3.2832e-05 |   0.0 |  0.00
Modify  | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.90
Other   |            | 0.00691    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5444 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137339 ave      137339 max      137339 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137339
Ave neighs/atom = 68.6695
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 = 332.330309197272, Press = 3.96789300414305
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  -8034.0156     -8034.0156     -8117.6801     -8117.6801      323.79036      323.79036      23617.458      23617.458     -633.12207     -633.12207    
     37000  -8027.6308     -8027.6308     -8112.8005     -8112.8005      329.61545      329.61545      23615.748      23615.748     -61.818188     -61.818188    
Loop time of 11.147 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.751 ns/day, 3.096 hours/ns, 89.710 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.97      | 10.97      | 10.97      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030317   | 0.030317   | 0.030317   |   0.0 |  0.27
Output  | 3.6208e-05 | 3.6208e-05 | 3.6208e-05 |   0.0 |  0.00
Modify  | 0.12959    | 0.12959    | 0.12959    |   0.0 |  1.16
Other   |            | 0.01738    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5448 ave        5448 max        5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137190 ave      137190 max      137190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137190
Ave neighs/atom = 68.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.300512403164, Press = -0.88382770252143
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  -8027.6308     -8027.6308     -8112.8005     -8112.8005      329.61545      329.61545      23615.748      23615.748     -61.818188     -61.818188    
     38000  -8025.8006     -8025.8006     -8113.9553     -8113.9553      341.16795      341.16795      23607.586      23607.586      697.503        697.503      
Loop time of 10.0157 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.626 ns/day, 2.782 hours/ns, 99.843 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.924      | 9.924      | 9.924      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019438   | 0.019438   | 0.019438   |   0.0 |  0.19
Output  | 3.3473e-05 | 3.3473e-05 | 3.3473e-05 |   0.0 |  0.00
Modify  | 0.065484   | 0.065484   | 0.065484   |   0.0 |  0.65
Other   |            | 0.006832   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5425 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137332 ave      137332 max      137332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137332
Ave neighs/atom = 68.666
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 = 332.330133255469, Press = 3.47972911065334
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  -8025.8006     -8025.8006     -8113.9553     -8113.9553      341.16795      341.16795      23607.586      23607.586      697.503        697.503      
     39000  -8032.5067     -8032.5067     -8114.1913     -8114.1913      316.12771      316.12771      23625.001      23625.001     -1205.103      -1205.103     
Loop time of 9.3763 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.215 ns/day, 2.605 hours/ns, 106.652 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2445     | 9.2445     | 9.2445     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019448   | 0.019448   | 0.019448   |   0.0 |  0.21
Output  | 3.3663e-05 | 3.3663e-05 | 3.3663e-05 |   0.0 |  0.00
Modify  | 0.1056     | 0.1056     | 0.1056     |   0.0 |  1.13
Other   |            | 0.006674   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5416 ave        5416 max        5416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137416 ave      137416 max      137416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137416
Ave neighs/atom = 68.708
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 = 332.397955451177, Press = -0.106878056403146
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  -8032.5067     -8032.5067     -8114.1913     -8114.1913      316.12771      316.12771      23625.001      23625.001     -1205.103      -1205.103     
     40000  -8027.8953     -8027.8953     -8114.2859     -8114.2859      334.34066      334.34066      23590.03       23590.03       2035.4926      2035.4926    
Loop time of 13.6119 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.347 ns/day, 3.781 hours/ns, 73.465 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.457     | 13.457     | 13.457     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040204   | 0.040204   | 0.040204   |   0.0 |  0.30
Output  | 3.1589e-05 | 3.1589e-05 | 3.1589e-05 |   0.0 |  0.00
Modify  | 0.10773    | 0.10773    | 0.10773    |   0.0 |  0.79
Other   |            | 0.006669   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5434 ave        5434 max        5434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137294 ave      137294 max      137294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137294
Ave neighs/atom = 68.647
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 = 332.436392267157, Press = 2.80322314132432
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  -8027.8953     -8027.8953     -8114.2859     -8114.2859      334.34066      334.34066      23590.03       23590.03       2035.4926      2035.4926    
     41000  -8029.3982     -8029.3982     -8116.0108     -8116.0108      335.19988      335.19988      23658.858      23658.858     -4044.3014     -4044.3014    
Loop time of 7.53783 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.462 ns/day, 2.094 hours/ns, 132.664 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4461     | 7.4461     | 7.4461     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019422   | 0.019422   | 0.019422   |   0.0 |  0.26
Output  | 2.7301e-05 | 2.7301e-05 | 2.7301e-05 |   0.0 |  0.00
Modify  | 0.065529   | 0.065529   | 0.065529   |   0.0 |  0.87
Other   |            | 0.006722   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137405 ave      137405 max      137405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137405
Ave neighs/atom = 68.7025
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 = 332.501572866448, Press = 0.57332158273808
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  -8029.3982     -8029.3982     -8116.0108     -8116.0108      335.19988      335.19988      23658.858      23658.858     -4044.3014     -4044.3014    
     42000  -8032.5847     -8032.5847     -8118.2401     -8118.2401      331.49516      331.49516      23561.264      23561.264      4504.3838      4504.3838    
Loop time of 12.4277 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.952 ns/day, 3.452 hours/ns, 80.466 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.268     | 12.268     | 12.268     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029783   | 0.029783   | 0.029783   |   0.0 |  0.24
Output  | 3.3623e-05 | 3.3623e-05 | 3.3623e-05 |   0.0 |  0.00
Modify  | 0.12297    | 0.12297    | 0.12297    |   0.0 |  0.99
Other   |            | 0.006702   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137147 ave      137147 max      137147 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137147
Ave neighs/atom = 68.5735
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 = 332.530985394095, Press = 0.975737261987738
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  -8032.5847     -8032.5847     -8118.2401     -8118.2401      331.49516      331.49516      23561.264      23561.264      4504.3838      4504.3838    
     43000  -8028.3891     -8028.3891     -8116.8796     -8116.8796      342.46758      342.46758      23626.177      23626.177     -1078.2312     -1078.2312    
Loop time of 14.2127 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.079 ns/day, 3.948 hours/ns, 70.359 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.981     | 13.981     | 13.981     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052095   | 0.052095   | 0.052095   |   0.0 |  0.37
Output  | 5.6196e-05 | 5.6196e-05 | 5.6196e-05 |   0.0 |  0.00
Modify  | 0.1528     | 0.1528     | 0.1528     |   0.0 |  1.08
Other   |            | 0.02715    |            |       |  0.19

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5439 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137408 ave      137408 max      137408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137408
Ave neighs/atom = 68.704
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 = 332.475290739654, Press = 2.1165074939172
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  -8028.3891     -8028.3891     -8116.8796     -8116.8796      342.46758      342.46758      23626.177      23626.177     -1078.2312     -1078.2312    
     44000  -8033.5646     -8033.5646     -8118.2417     -8118.2417      327.70933      327.70933      23603.608      23603.608      494.08463      494.08463    
Loop time of 10.7398 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.045 ns/day, 2.983 hours/ns, 93.111 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.636     | 10.636     | 10.636     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019398   | 0.019398   | 0.019398   |   0.0 |  0.18
Output  | 3.3974e-05 | 3.3974e-05 | 3.3974e-05 |   0.0 |  0.00
Modify  | 0.077241   | 0.077241   | 0.077241   |   0.0 |  0.72
Other   |            | 0.006761   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5433 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137190 ave      137190 max      137190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137190
Ave neighs/atom = 68.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.470346425053, Press = 0.204389988303736
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  -8033.5646     -8033.5646     -8118.2417     -8118.2417      327.70933      327.70933      23603.608      23603.608      494.08463      494.08463    
     45000  -8027.4078     -8027.4078     -8116.4049     -8116.4049      344.42794      344.42794      23615.992      23615.992     -299.90307     -299.90307    
Loop time of 11.6465 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.419 ns/day, 3.235 hours/ns, 85.863 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.523     | 11.523     | 11.523     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019443   | 0.019443   | 0.019443   |   0.0 |  0.17
Output  | 3.3532e-05 | 3.3532e-05 | 3.3532e-05 |   0.0 |  0.00
Modify  | 0.087385   | 0.087385   | 0.087385   |   0.0 |  0.75
Other   |            | 0.01686    |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5443 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137291 ave      137291 max      137291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137291
Ave neighs/atom = 68.6455
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 = 332.43610085976, Press = 3.04189211076429
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  -8027.4078     -8027.4078     -8116.4049     -8116.4049      344.42794      344.42794      23615.992      23615.992     -299.90307     -299.90307    
     46000  -8030.447      -8030.447      -8111.8408     -8111.8408      315.00264      315.00264      23624.191      23624.191     -987.7325      -987.7325     
Loop time of 14.5505 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.938 ns/day, 4.042 hours/ns, 68.726 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.415     | 14.415     | 14.415     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04106    | 0.04106    | 0.04106    |   0.0 |  0.28
Output  | 3.0707e-05 | 3.0707e-05 | 3.0707e-05 |   0.0 |  0.00
Modify  | 0.087507   | 0.087507   | 0.087507   |   0.0 |  0.60
Other   |            | 0.006776   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5433 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137296 ave      137296 max      137296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137296
Ave neighs/atom = 68.648
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 = 332.464111648818, Press = -1.02313317222075
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  -8030.447      -8030.447      -8111.8408     -8111.8408      315.00264      315.00264      23624.191      23624.191     -987.7325      -987.7325     
     47000  -8029.5845     -8029.5845     -8115.5941     -8115.5941      332.86603      332.86603      23594.807      23594.807      1743.5928      1743.5928    
Loop time of 13.7327 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.292 ns/day, 3.815 hours/ns, 72.819 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.52      | 13.52      | 13.52      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019713   | 0.019713   | 0.019713   |   0.0 |  0.14
Output  | 3.3884e-05 | 3.3884e-05 | 3.3884e-05 |   0.0 |  0.00
Modify  | 0.17527    | 0.17527    | 0.17527    |   0.0 |  1.28
Other   |            | 0.0178     |            |       |  0.13

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5422 ave        5422 max        5422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137378 ave      137378 max      137378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137378
Ave neighs/atom = 68.689
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 = 332.499449305883, Press = 3.39273546411216
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  -8029.5845     -8029.5845     -8115.5941     -8115.5941      332.86603      332.86603      23594.807      23594.807      1743.5928      1743.5928    
     48000  -8029.964      -8029.964      -8116.1091     -8116.1091      333.39045      333.39045      23629.281      23629.281     -1395.2098     -1395.2098    
Loop time of 10.4083 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.301 ns/day, 2.891 hours/ns, 96.078 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.204     | 10.204     | 10.204     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040475   | 0.040475   | 0.040475   |   0.0 |  0.39
Output  | 7.5141e-05 | 7.5141e-05 | 7.5141e-05 |   0.0 |  0.00
Modify  | 0.15609    | 0.15609    | 0.15609    |   0.0 |  1.50
Other   |            | 0.007432   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5447 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137311 ave      137311 max      137311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137311
Ave neighs/atom = 68.6555
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 = 332.552547588286, Press = 0.146206875362379
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  -8029.964      -8029.964      -8116.1091     -8116.1091      333.39045      333.39045      23629.281      23629.281     -1395.2098     -1395.2098    
     49000  -8025.5239     -8025.5239     -8112.7378     -8112.7378      337.52684      337.52684      23607.762      23607.762      646.73291      646.73291    
Loop time of 12.9877 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.652 ns/day, 3.608 hours/ns, 76.996 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.837     | 12.837     | 12.837     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030351   | 0.030351   | 0.030351   |   0.0 |  0.23
Output  | 4.0626e-05 | 4.0626e-05 | 4.0626e-05 |   0.0 |  0.00
Modify  | 0.11341    | 0.11341    | 0.11341    |   0.0 |  0.87
Other   |            | 0.006845   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5443 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137192 ave      137192 max      137192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137192
Ave neighs/atom = 68.596
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 = 332.580524877523, Press = 1.59736253256826
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  -8025.5239     -8025.5239     -8112.7378     -8112.7378      337.52684      337.52684      23607.762      23607.762      646.73291      646.73291    
     50000  -8031.0054     -8031.0054     -8116.501      -8116.501       330.87686      330.87686      23617.223      23617.223     -424.67077     -424.67077    
Loop time of 13.7228 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.296 ns/day, 3.812 hours/ns, 72.871 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.571     | 13.571     | 13.571     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030681   | 0.030681   | 0.030681   |   0.0 |  0.22
Output  | 5.4412e-05 | 5.4412e-05 | 5.4412e-05 |   0.0 |  0.00
Modify  | 0.11412    | 0.11412    | 0.11412    |   0.0 |  0.83
Other   |            | 0.006865   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5429 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137328 ave      137328 max      137328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137328
Ave neighs/atom = 68.664
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 = 332.647190218808, Press = 0.933687357530984
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  -8031.0054     -8031.0054     -8116.501      -8116.501       330.87686      330.87686      23617.223      23617.223     -424.67077     -424.67077    
     51000  -8028.2817     -8028.2817     -8114.8752     -8114.8752      335.12589      335.12589      23613.69       23613.69      -64.951488     -64.951488    
Loop time of 10.9597 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.883 ns/day, 3.044 hours/ns, 91.243 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.804     | 10.804     | 10.804     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019413   | 0.019413   | 0.019413   |   0.0 |  0.18
Output  | 3.8943e-05 | 3.8943e-05 | 3.8943e-05 |   0.0 |  0.00
Modify  | 0.12938    | 0.12938    | 0.12938    |   0.0 |  1.18
Other   |            | 0.006806   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5429 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137209 ave      137209 max      137209 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137209
Ave neighs/atom = 68.6045
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 = 332.648518359333, Press = 1.24589266717216
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  -8028.2817     -8028.2817     -8114.8752     -8114.8752      335.12589      335.12589      23613.69       23613.69      -64.951488     -64.951488    
     52000  -8030.9937     -8030.9937     -8117.2525     -8117.2525      333.83051      333.83051      23606.105      23606.105      563.63552      563.63552    
Loop time of 10.7643 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.027 ns/day, 2.990 hours/ns, 92.900 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.606     | 10.606     | 10.606     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019457   | 0.019457   | 0.019457   |   0.0 |  0.18
Output  | 5.1287e-05 | 5.1287e-05 | 5.1287e-05 |   0.0 |  0.00
Modify  | 0.12162    | 0.12162    | 0.12162    |   0.0 |  1.13
Other   |            | 0.01702    |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5427 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137297 ave      137297 max      137297 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137297
Ave neighs/atom = 68.6485
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 = 332.587462499324, Press = 0.798727573550609
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  -8030.9937     -8030.9937     -8117.2525     -8117.2525      333.83051      333.83051      23606.105      23606.105      563.63552      563.63552    
     53000  -8029.675      -8029.675      -8117.4114     -8117.4114      339.5487       339.5487       23626.987      23626.987     -1375.357      -1375.357     
Loop time of 14.7191 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.870 ns/day, 4.089 hours/ns, 67.939 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.529     | 14.529     | 14.529     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030048   | 0.030048   | 0.030048   |   0.0 |  0.20
Output  | 4.0897e-05 | 4.0897e-05 | 4.0897e-05 |   0.0 |  0.00
Modify  | 0.15273    | 0.15273    | 0.15273    |   0.0 |  1.04
Other   |            | 0.006832   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5424 ave        5424 max        5424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137337 ave      137337 max      137337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137337
Ave neighs/atom = 68.6685
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 = 332.595517455474, Press = 1.34380636331267
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  -8029.675      -8029.675      -8117.4114     -8117.4114      339.5487       339.5487       23626.987      23626.987     -1375.357      -1375.357     
     54000  -8024.1985     -8024.1985     -8112.3089     -8112.3089      340.99637      340.99637      23589.663      23589.663      2308.7469      2308.7469    
Loop time of 15.8265 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.459 ns/day, 4.396 hours/ns, 63.185 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.664     | 15.664     | 15.664     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037593   | 0.037593   | 0.037593   |   0.0 |  0.24
Output  | 3.3603e-05 | 3.3603e-05 | 3.3603e-05 |   0.0 |  0.00
Modify  | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.75
Other   |            | 0.006878   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5429 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137273 ave      137273 max      137273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137273
Ave neighs/atom = 68.6365
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 = 332.618160666193, Press = 0.0909890526316432
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  -8024.1985     -8024.1985     -8112.3089     -8112.3089      340.99637      340.99637      23589.663      23589.663      2308.7469      2308.7469    
     55000  -8031.0763     -8031.0763     -8115.3676     -8115.3676      326.21619      326.21619      23637.502      23637.502     -2293.8739     -2293.8739    
Loop time of 14.8608 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.814 ns/day, 4.128 hours/ns, 67.291 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.705     | 14.705     | 14.705     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019723   | 0.019723   | 0.019723   |   0.0 |  0.13
Output  | 5.5093e-05 | 5.5093e-05 | 5.5093e-05 |   0.0 |  0.00
Modify  | 0.12925    | 0.12925    | 0.12925    |   0.0 |  0.87
Other   |            | 0.006856   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137362 ave      137362 max      137362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137362
Ave neighs/atom = 68.681
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 = 332.679957997816, Press = 2.41182641523996
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  -8031.0763     -8031.0763     -8115.3676     -8115.3676      326.21619      326.21619      23637.502      23637.502     -2293.8739     -2293.8739    
     56000  -8025.5311     -8025.5311     -8113.3984     -8113.3984      340.05551      340.05551      23603.038      23603.038      1128.768       1128.768     
Loop time of 14.7856 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.844 ns/day, 4.107 hours/ns, 67.633 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.575     | 14.575     | 14.575     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065245   | 0.065245   | 0.065245   |   0.0 |  0.44
Output  | 5.2108e-05 | 5.2108e-05 | 5.2108e-05 |   0.0 |  0.00
Modify  | 0.12802    | 0.12802    | 0.12802    |   0.0 |  0.87
Other   |            | 0.01761    |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5422 ave        5422 max        5422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137265 ave      137265 max      137265 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137265
Ave neighs/atom = 68.6325
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 = 332.735319289957, Press = -0.467912075914243
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  -8025.5311     -8025.5311     -8113.3984     -8113.3984      340.05551      340.05551      23603.038      23603.038      1128.768       1128.768     
     57000  -8031.2434     -8031.2434     -8114.7018     -8114.7018      322.99278      322.99278      23612.416      23612.416     -30.363074     -30.363074    
Loop time of 12.4313 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.950 ns/day, 3.453 hours/ns, 80.442 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.272     | 12.272     | 12.272     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04186    | 0.04186    | 0.04186    |   0.0 |  0.34
Output  | 7.5612e-05 | 7.5612e-05 | 7.5612e-05 |   0.0 |  0.00
Modify  | 0.10008    | 0.10008    | 0.10008    |   0.0 |  0.81
Other   |            | 0.01741    |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5437 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137369 ave      137369 max      137369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137369
Ave neighs/atom = 68.6845
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 = 332.756543219208, Press = 1.53325098833813
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  -8031.2434     -8031.2434     -8114.7018     -8114.7018      322.99278      322.99278      23612.416      23612.416     -30.363074     -30.363074    
     58000  -8027.1806     -8027.1806     -8113.5491     -8113.5491      334.25505      334.25505      23617.077      23617.077     -232.82303     -232.82303    
Loop time of 15.1307 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.710 ns/day, 4.203 hours/ns, 66.091 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.969     | 14.969     | 14.969     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051858   | 0.051858   | 0.051858   |   0.0 |  0.34
Output  | 8.0992e-05 | 8.0992e-05 | 8.0992e-05 |   0.0 |  0.00
Modify  | 0.10239    | 0.10239    | 0.10239    |   0.0 |  0.68
Other   |            | 0.007251   |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5425 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137273 ave      137273 max      137273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137273
Ave neighs/atom = 68.6365
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 = 332.780971605546, Press = 0.734697230240424
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  -8027.1806     -8027.1806     -8113.5491     -8113.5491      334.25505      334.25505      23617.077      23617.077     -232.82303     -232.82303    
     59000  -8030.5239     -8030.5239     -8115.9528     -8115.9528      330.61834      330.61834      23607.161      23607.161      482.86983      482.86983    
Loop time of 11.9136 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.252 ns/day, 3.309 hours/ns, 83.937 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.754     | 11.754     | 11.754     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020742   | 0.020742   | 0.020742   |   0.0 |  0.17
Output  | 7.2676e-05 | 7.2676e-05 | 7.2676e-05 |   0.0 |  0.00
Modify  | 0.13177    | 0.13177    | 0.13177    |   0.0 |  1.11
Other   |            | 0.007137   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5451 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137293 ave      137293 max      137293 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137293
Ave neighs/atom = 68.6465
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 = 332.735830206295, Press = 0.588376432742951
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  -8030.5239     -8030.5239     -8115.9528     -8115.9528      330.61834      330.61834      23607.161      23607.161      482.86983      482.86983    
     60000  -8031.0515     -8031.0515     -8118.6691     -8118.6691      339.08912      339.08912      23621.471      23621.471     -804.13538     -804.13538    
Loop time of 10.6675 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.099 ns/day, 2.963 hours/ns, 93.742 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.559     | 10.559     | 10.559     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021051   | 0.021051   | 0.021051   |   0.0 |  0.20
Output  | 4.9553e-05 | 4.9553e-05 | 4.9553e-05 |   0.0 |  0.00
Modify  | 0.079382   | 0.079382   | 0.079382   |   0.0 |  0.74
Other   |            | 0.007951   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137251 ave      137251 max      137251 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137251
Ave neighs/atom = 68.6255
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 = 332.72315258819, Press = 1.46177807571577
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  -8031.0515     -8031.0515     -8118.6691     -8118.6691      339.08912      339.08912      23621.471      23621.471     -804.13538     -804.13538    
     61000  -8027.5747     -8027.5747     -8114.7216     -8114.7216      337.26767      337.26767      23605.399      23605.399      612.77702      612.77702    
Loop time of 11.3377 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.621 ns/day, 3.149 hours/ns, 88.201 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.242     | 11.242     | 11.242     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020611   | 0.020611   | 0.020611   |   0.0 |  0.18
Output  | 5.0945e-05 | 5.0945e-05 | 5.0945e-05 |   0.0 |  0.00
Modify  | 0.068285   | 0.068285   | 0.068285   |   0.0 |  0.60
Other   |            | 0.007073   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5445 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137159 ave      137159 max      137159 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137159
Ave neighs/atom = 68.5795
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 = 332.710521050873, Press = -1.02496401189933
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  -8027.5747     -8027.5747     -8114.7216     -8114.7216      337.26767      337.26767      23605.399      23605.399      612.77702      612.77702    
     62000  -8029.9123     -8029.9123     -8116.0822     -8116.0822      333.48644      333.48644      23608.513      23608.513      339.8004       339.8004     
Loop time of 8.92573 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.680 ns/day, 2.479 hours/ns, 112.036 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8039     | 8.8039     | 8.8039     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021934   | 0.021934   | 0.021934   |   0.0 |  0.25
Output  | 7.6684e-05 | 7.6684e-05 | 7.6684e-05 |   0.0 |  0.00
Modify  | 0.090143   | 0.090143   | 0.090143   |   0.0 |  1.01
Other   |            | 0.009641   |            |       |  0.11

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5429 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137344 ave      137344 max      137344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137344
Ave neighs/atom = 68.672
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 = 332.757061418844, Press = 2.36506251340154
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  -8029.9123     -8029.9123     -8116.0822     -8116.0822      333.48644      333.48644      23608.513      23608.513      339.8004       339.8004     
     63000  -8029.7819     -8029.7819     -8117.0879     -8117.0879      337.88319      337.88319      23624.129      23624.129     -1154.0694     -1154.0694    
Loop time of 7.85784 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.995 ns/day, 2.183 hours/ns, 127.261 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7626     | 7.7626     | 7.7626     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020298   | 0.020298   | 0.020298   |   0.0 |  0.26
Output  | 5.1516e-05 | 5.1516e-05 | 5.1516e-05 |   0.0 |  0.00
Modify  | 0.067995   | 0.067995   | 0.067995   |   0.0 |  0.87
Other   |            | 0.006939   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5442 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137273 ave      137273 max      137273 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137273
Ave neighs/atom = 68.6365
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 = 332.72649107411, Press = -0.190306832228836
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  -8029.7819     -8029.7819     -8117.0879     -8117.0879      337.88319      337.88319      23624.129      23624.129     -1154.0694     -1154.0694    
     64000  -8033.4402     -8033.4402     -8116.8777     -8116.8777      322.91148      322.91148      23601.443      23601.443      947.63867      947.63867    
Loop time of 9.94768 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.685 ns/day, 2.763 hours/ns, 100.526 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8414     | 9.8414     | 9.8414     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03099    | 0.03099    | 0.03099    |   0.0 |  0.31
Output  | 7.2186e-05 | 7.2186e-05 | 7.2186e-05 |   0.0 |  0.00
Modify  | 0.068212   | 0.068212   | 0.068212   |   0.0 |  0.69
Other   |            | 0.007005   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5428 ave        5428 max        5428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137196 ave      137196 max      137196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137196
Ave neighs/atom = 68.598
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 = 332.713079015144, Press = 1.24471722623032
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  -8033.4402     -8033.4402     -8116.8777     -8116.8777      322.91148      322.91148      23601.443      23601.443      947.63867      947.63867    
     65000  -8029.432      -8029.432      -8114.1739     -8114.1739      327.96004      327.96004      23619.965      23619.965     -794.28899     -794.28899    
Loop time of 10.9149 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.916 ns/day, 3.032 hours/ns, 91.618 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.766     | 10.766     | 10.766     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030593   | 0.030593   | 0.030593   |   0.0 |  0.28
Output  | 4.781e-05  | 4.781e-05  | 4.781e-05  |   0.0 |  0.00
Modify  | 0.11107    | 0.11107    | 0.11107    |   0.0 |  1.02
Other   |            | 0.007166   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137240 ave      137240 max      137240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137240
Ave neighs/atom = 68.62
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 = 332.676829130546, Press = 0.43086808126377
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  -8029.432      -8029.432      -8114.1739     -8114.1739      327.96004      327.96004      23619.965      23619.965     -794.28899     -794.28899    
     66000  -8030.8417     -8030.8417     -8118.2525     -8118.2525      338.28888      338.28888      23608.981      23608.981      287.81526      287.81526    
Loop time of 12.982 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.655 ns/day, 3.606 hours/ns, 77.030 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.851     | 12.851     | 12.851     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043696   | 0.043696   | 0.043696   |   0.0 |  0.34
Output  | 6.3168e-05 | 6.3168e-05 | 6.3168e-05 |   0.0 |  0.00
Modify  | 0.080054   | 0.080054   | 0.080054   |   0.0 |  0.62
Other   |            | 0.007203   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5427 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137280 ave      137280 max      137280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137280
Ave neighs/atom = 68.64
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 = 332.676756964646, Press = 0.602937869050152
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  -8030.8417     -8030.8417     -8118.2525     -8118.2525      338.28888      338.28888      23608.981      23608.981      287.81526      287.81526    
     67000  -8031.9312     -8031.9312     -8117.6857     -8117.6857      331.8786       331.8786       23612.802      23612.802     -47.460922     -47.460922    
Loop time of 12.9157 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.690 ns/day, 3.588 hours/ns, 77.425 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.766     | 12.766     | 12.766     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04128    | 0.04128    | 0.04128    |   0.0 |  0.32
Output  | 5.286e-05  | 5.286e-05  | 5.286e-05  |   0.0 |  0.00
Modify  | 0.10095    | 0.10095    | 0.10095    |   0.0 |  0.78
Other   |            | 0.007189   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5432 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137246 ave      137246 max      137246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137246
Ave neighs/atom = 68.623
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.666308854159, Press = 0.756640560219701
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  -8031.9312     -8031.9312     -8117.6857     -8117.6857      331.8786       331.8786       23612.802      23612.802     -47.460922     -47.460922    
     68000  -8024.4529     -8024.4529     -8112.9744     -8112.9744      342.58737      342.58737      23617.036      23617.036     -144.17201     -144.17201    
Loop time of 9.03106 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.567 ns/day, 2.509 hours/ns, 110.729 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9026     | 8.9026     | 8.9026     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030877   | 0.030877   | 0.030877   |   0.0 |  0.34
Output  | 0.00012797 | 0.00012797 | 0.00012797 |   0.0 |  0.00
Modify  | 0.078704   | 0.078704   | 0.078704   |   0.0 |  0.87
Other   |            | 0.01878    |            |       |  0.21

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5432 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137229 ave      137229 max      137229 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137229
Ave neighs/atom = 68.6145
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 = 332.712806354752, Press = 0.422123528915853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     68000  -8024.4529     -8024.4529     -8112.9744     -8112.9744      342.58737      342.58737      23617.036      23617.036     -144.17201     -144.17201    
     69000  -8029.4368     -8029.4368     -8115.3279     -8115.3279      332.40768      332.40768      23605.148      23605.148      753.03273      753.03273    
Loop time of 11.1976 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.716 ns/day, 3.110 hours/ns, 89.305 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.063     | 11.063     | 11.063     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020776   | 0.020776   | 0.020776   |   0.0 |  0.19
Output  | 5.7698e-05 | 5.7698e-05 | 5.7698e-05 |   0.0 |  0.00
Modify  | 0.10545    | 0.10545    | 0.10545    |   0.0 |  0.94
Other   |            | 0.007887   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5429 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137326 ave      137326 max      137326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137326
Ave neighs/atom = 68.663
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 = 332.737752576906, Press = 0.912884516026527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     69000  -8029.4368     -8029.4368     -8115.3279     -8115.3279      332.40768      332.40768      23605.148      23605.148      753.03273      753.03273    
     70000  -8034.8291     -8034.8291     -8118.0739     -8118.0739      322.16614      322.16614      23630.619      23630.619     -1906.0176     -1906.0176    
Loop time of 9.25428 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.336 ns/day, 2.571 hours/ns, 108.058 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1358     | 9.1358     | 9.1358     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020697   | 0.020697   | 0.020697   |   0.0 |  0.22
Output  | 6.2818e-05 | 6.2818e-05 | 6.2818e-05 |   0.0 |  0.00
Modify  | 0.089124   | 0.089124   | 0.089124   |   0.0 |  0.96
Other   |            | 0.008636   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5428 ave        5428 max        5428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137294 ave      137294 max      137294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137294
Ave neighs/atom = 68.647
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 = 332.748949620379, Press = -0.0628202493325525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     70000  -8034.8291     -8034.8291     -8118.0739     -8118.0739      322.16614      322.16614      23630.619      23630.619     -1906.0176     -1906.0176    
     71000  -8028.9207     -8028.9207     -8115.1207     -8115.1207      333.60296      333.60296      23578.732      23578.732      3224.4269      3224.4269    
Loop time of 9.47978 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.114 ns/day, 2.633 hours/ns, 105.488 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3568     | 9.3568     | 9.3568     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021945   | 0.021945   | 0.021945   |   0.0 |  0.23
Output  | 5.7898e-05 | 5.7898e-05 | 5.7898e-05 |   0.0 |  0.00
Modify  | 0.091091   | 0.091091   | 0.091091   |   0.0 |  0.96
Other   |            | 0.009863   |            |       |  0.10

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5410 ave        5410 max        5410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137114 ave      137114 max      137114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137114
Ave neighs/atom = 68.557
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 = 332.724898517137, Press = 0.999921671749071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     71000  -8028.9207     -8028.9207     -8115.1207     -8115.1207      333.60296      333.60296      23578.732      23578.732      3224.4269      3224.4269    
     72000  -8030.4003     -8030.4003     -8115.6218     -8115.6218      329.81602      329.81602      23657.848      23657.848     -4067.0373     -4067.0373    
Loop time of 11.8622 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.284 ns/day, 3.295 hours/ns, 84.301 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.715     | 11.715     | 11.715     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051475   | 0.051475   | 0.051475   |   0.0 |  0.43
Output  | 5.9642e-05 | 5.9642e-05 | 5.9642e-05 |   0.0 |  0.00
Modify  | 0.088333   | 0.088333   | 0.088333   |   0.0 |  0.74
Other   |            | 0.006992   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137388 ave      137388 max      137388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137388
Ave neighs/atom = 68.694
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 = 332.73655681197, Press = 0.240895837779701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     72000  -8030.4003     -8030.4003     -8115.6218     -8115.6218      329.81602      329.81602      23657.848      23657.848     -4067.0373     -4067.0373    
     73000  -8027.6415     -8027.6415     -8116.8763     -8116.8763      345.34785      345.34785      23578.017      23578.017      3342.1508      3342.1508    
Loop time of 9.005 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.595 ns/day, 2.501 hours/ns, 111.049 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.905      | 8.905      | 8.905      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021769   | 0.021769   | 0.021769   |   0.0 |  0.24
Output  | 7.4149e-05 | 7.4149e-05 | 7.4149e-05 |   0.0 |  0.00
Modify  | 0.068958   | 0.068958   | 0.068958   |   0.0 |  0.77
Other   |            | 0.009188   |            |       |  0.10

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137138 ave      137138 max      137138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137138
Ave neighs/atom = 68.569
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 = 332.757184220184, Press = 0.287639250978446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     73000  -8027.6415     -8027.6415     -8116.8763     -8116.8763      345.34785      345.34785      23578.017      23578.017      3342.1508      3342.1508    
     74000  -8027.9888     -8027.9888     -8113.8512     -8113.8512      332.29642      332.29642      23620.865      23620.865     -629.68482     -629.68482    
Loop time of 11.544 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.484 ns/day, 3.207 hours/ns, 86.625 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.435     | 11.435     | 11.435     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020552   | 0.020552   | 0.020552   |   0.0 |  0.18
Output  | 5.8199e-05 | 5.8199e-05 | 5.8199e-05 |   0.0 |  0.00
Modify  | 0.081188   | 0.081188   | 0.081188   |   0.0 |  0.70
Other   |            | 0.007475   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5424 ave        5424 max        5424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137318 ave      137318 max      137318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137318
Ave neighs/atom = 68.659
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 = 332.82375668213, Press = 0.696646690278401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     74000  -8027.9888     -8027.9888     -8113.8512     -8113.8512      332.29642      332.29642      23620.865      23620.865     -629.68482     -629.68482    
     75000  -8027.9448     -8027.9448     -8114.233      -8114.233       333.94412      333.94412      23610.014      23610.014      237.59467      237.59467    
Loop time of 10.6681 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.099 ns/day, 2.963 hours/ns, 93.737 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.539     | 10.539     | 10.539     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030954   | 0.030954   | 0.030954   |   0.0 |  0.29
Output  | 4.9563e-05 | 4.9563e-05 | 4.9563e-05 |   0.0 |  0.00
Modify  | 0.090892   | 0.090892   | 0.090892   |   0.0 |  0.85
Other   |            | 0.007214   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5402 ave        5402 max        5402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137320 ave      137320 max      137320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137320
Ave neighs/atom = 68.66
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 = 332.818822360555, Press = 0.338931043060804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     75000  -8027.9448     -8027.9448     -8114.233      -8114.233       333.94412      333.94412      23610.014      23610.014      237.59467      237.59467    
     76000  -8030.3556     -8030.3556     -8115.2201     -8115.2201      328.43429      328.43429      23611.367      23611.367      113.90078      113.90078    
Loop time of 8.63346 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.008 ns/day, 2.398 hours/ns, 115.828 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5265     | 8.5265     | 8.5265     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023991   | 0.023991   | 0.023991   |   0.0 |  0.28
Output  | 0.00010033 | 0.00010033 | 0.00010033 |   0.0 |  0.00
Modify  | 0.069964   | 0.069964   | 0.069964   |   0.0 |  0.81
Other   |            | 0.01287    |            |       |  0.15

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137345 ave      137345 max      137345 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137345
Ave neighs/atom = 68.6725
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 = 332.829957411243, Press = 0.783459392479205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     76000  -8030.3556     -8030.3556     -8115.2201     -8115.2201      328.43429      328.43429      23611.367      23611.367      113.90078      113.90078    
     77000  -8027.4496     -8027.4496     -8114.6573     -8114.6573      337.50268      337.50268      23625.749      23625.749     -1063.827      -1063.827     
Loop time of 9.33052 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.260 ns/day, 2.592 hours/ns, 107.175 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2168     | 9.2168     | 9.2168     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022406   | 0.022406   | 0.022406   |   0.0 |  0.24
Output  | 7.3849e-05 | 7.3849e-05 | 7.3849e-05 |   0.0 |  0.00
Modify  | 0.080259   | 0.080259   | 0.080259   |   0.0 |  0.86
Other   |            | 0.01098    |            |       |  0.12

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5439 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137323 ave      137323 max      137323 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137323
Ave neighs/atom = 68.6615
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 = 332.83509768205, Press = -0.169866807711434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     77000  -8027.4496     -8027.4496     -8114.6573     -8114.6573      337.50268      337.50268      23625.749      23625.749     -1063.827      -1063.827     
     78000  -8030.9153     -8030.9153     -8117.2791     -8117.2791      334.23703      334.23703      23589.166      23589.166      2070.5451      2070.5451    
Loop time of 8.069 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.708 ns/day, 2.241 hours/ns, 123.931 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9587     | 7.9587     | 7.9587     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024977   | 0.024977   | 0.024977   |   0.0 |  0.31
Output  | 5.5985e-05 | 5.5985e-05 | 5.5985e-05 |   0.0 |  0.00
Modify  | 0.071217   | 0.071217   | 0.071217   |   0.0 |  0.88
Other   |            | 0.01404    |            |       |  0.17

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5421 ave        5421 max        5421 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137295 ave      137295 max      137295 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137295
Ave neighs/atom = 68.6475
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 = 332.880392196186, Press = 0.926094847798432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     78000  -8030.9153     -8030.9153     -8117.2791     -8117.2791      334.23703      334.23703      23589.166      23589.166      2070.5451      2070.5451    
     79000  -8028.1546     -8028.1546     -8114.3551     -8114.3551      333.60514      333.60514      23647.445      23647.445     -3051.8349     -3051.8349    
Loop time of 10.0784 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.573 ns/day, 2.800 hours/ns, 99.222 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9574     | 9.9574     | 9.9574     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024826   | 0.024826   | 0.024826   |   0.0 |  0.25
Output  | 0.00012759 | 0.00012759 | 0.00012759 |   0.0 |  0.00
Modify  | 0.082712   | 0.082712   | 0.082712   |   0.0 |  0.82
Other   |            | 0.01334    |            |       |  0.13

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5446 ave        5446 max        5446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137287 ave      137287 max      137287 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137287
Ave neighs/atom = 68.6435
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 = 332.895779309866, Press = 0.0650209876558887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     79000  -8028.1546     -8028.1546     -8114.3551     -8114.3551      333.60514      333.60514      23647.445      23647.445     -3051.8349     -3051.8349    
     80000  -8031.5474     -8031.5474     -8114.8627     -8114.8627      322.43863      322.43863      23575.325      23575.325      3300.5574      3300.5574    
Loop time of 8.2743 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.442 ns/day, 2.298 hours/ns, 120.856 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1701     | 8.1701     | 8.1701     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022982   | 0.022982   | 0.022982   |   0.0 |  0.28
Output  | 0.00012927 | 0.00012927 | 0.00012927 |   0.0 |  0.00
Modify  | 0.069626   | 0.069626   | 0.069626   |   0.0 |  0.84
Other   |            | 0.01141    |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5413 ave        5413 max        5413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137151 ave      137151 max      137151 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137151
Ave neighs/atom = 68.5755
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 = 332.892404484373, Press = 0.362086888254697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     80000  -8031.5474     -8031.5474     -8114.8627     -8114.8627      322.43863      322.43863      23575.325      23575.325      3300.5574      3300.5574    
     81000  -8029.5134     -8029.5134     -8116.8124     -8116.8124      337.85647      337.85647      23643.289      23643.289     -2722.166      -2722.166     
Loop time of 9.95412 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.680 ns/day, 2.765 hours/ns, 100.461 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8367     | 9.8367     | 9.8367     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030954   | 0.030954   | 0.030954   |   0.0 |  0.31
Output  | 6.8579e-05 | 6.8579e-05 | 6.8579e-05 |   0.0 |  0.00
Modify  | 0.07927    | 0.07927    | 0.07927    |   0.0 |  0.80
Other   |            | 0.007087   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5441 ave        5441 max        5441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137416 ave      137416 max      137416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137416
Ave neighs/atom = 68.708
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 = 332.881020390623, Press = 0.753007281692401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     81000  -8029.5134     -8029.5134     -8116.8124     -8116.8124      337.85647      337.85647      23643.289      23643.289     -2722.166      -2722.166     
     82000  -8030.5113     -8030.5113     -8114.7369     -8114.7369      325.96172      325.96172      23599.855      23599.855      993.32592      993.32592    
Loop time of 12.7998 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.750 ns/day, 3.556 hours/ns, 78.126 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.669     | 12.669     | 12.669     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020559   | 0.020559   | 0.020559   |   0.0 |  0.16
Output  | 6.418e-05  | 6.418e-05  | 6.418e-05  |   0.0 |  0.00
Modify  | 0.10304    | 0.10304    | 0.10304    |   0.0 |  0.80
Other   |            | 0.00728    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5425 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137158 ave      137158 max      137158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137158
Ave neighs/atom = 68.579
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 = 332.854721839163, Press = -0.142015227937619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     82000  -8030.5113     -8030.5113     -8114.7369     -8114.7369      325.96172      325.96172      23599.855      23599.855      993.32592      993.32592    
     83000  -8029.8062     -8029.8062     -8112.6521     -8112.6521      320.62227      320.62227      23611.846      23611.846      148.0071       148.0071     
Loop time of 12.3667 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.986 ns/day, 3.435 hours/ns, 80.862 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.215     | 12.215     | 12.215     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031473   | 0.031473   | 0.031473   |   0.0 |  0.25
Output  | 3.6729e-05 | 3.6729e-05 | 3.6729e-05 |   0.0 |  0.00
Modify  | 0.11071    | 0.11071    | 0.11071    |   0.0 |  0.90
Other   |            | 0.009038   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5425 ave        5425 max        5425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137332 ave      137332 max      137332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137332
Ave neighs/atom = 68.666
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 = 332.882888466313, Press = 0.637261990181729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     83000  -8029.8062     -8029.8062     -8112.6521     -8112.6521      320.62227      320.62227      23611.846      23611.846      148.0071       148.0071     
     84000  -8027.3566     -8027.3566     -8113.7291     -8113.7291      334.27056      334.27056      23616.547      23616.547     -373.60786     -373.60786    
Loop time of 9.31388 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.276 ns/day, 2.587 hours/ns, 107.367 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2175     | 9.2175     | 9.2175     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020742   | 0.020742   | 0.020742   |   0.0 |  0.22
Output  | 6.9791e-05 | 6.9791e-05 | 6.9791e-05 |   0.0 |  0.00
Modify  | 0.068309   | 0.068309   | 0.068309   |   0.0 |  0.73
Other   |            | 0.007242   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5431 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137394 ave      137394 max      137394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137394
Ave neighs/atom = 68.697
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 = 332.889534628003, Press = 0.15395532006671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     84000  -8027.3566     -8027.3566     -8113.7291     -8113.7291      334.27056      334.27056      23616.547      23616.547     -373.60786     -373.60786    
     85000  -8029.49       -8029.49       -8116.0835     -8116.0835      335.12569      335.12569      23604.737      23604.737      791.62059      791.62059    
Loop time of 8.35606 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.340 ns/day, 2.321 hours/ns, 119.674 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.26       | 8.26       | 8.26       |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020668   | 0.020668   | 0.020668   |   0.0 |  0.25
Output  | 3.4545e-05 | 3.4545e-05 | 3.4545e-05 |   0.0 |  0.00
Modify  | 0.06827    | 0.06827    | 0.06827    |   0.0 |  0.82
Other   |            | 0.007122   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5453 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137314 ave      137314 max      137314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137314
Ave neighs/atom = 68.657
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 = 332.932493679475, Press = 0.550941719158867
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   
     85000  -8029.49       -8029.49       -8116.0835     -8116.0835      335.12569      335.12569      23604.737      23604.737      791.62059      791.62059    
     86000  -8026.4194     -8026.4194     -8112.4101     -8112.4101      332.79309      332.79309      23636.71       23636.71      -2060.2376     -2060.2376    
Loop time of 9.62838 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.973 ns/day, 2.675 hours/ns, 103.860 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4989     | 9.4989     | 9.4989     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021047   | 0.021047   | 0.021047   |   0.0 |  0.22
Output  | 7.484e-05  | 7.484e-05  | 7.484e-05  |   0.0 |  0.00
Modify  | 0.10113    | 0.10113    | 0.10113    |   0.0 |  1.05
Other   |            | 0.007177   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5436 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137276 ave      137276 max      137276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137276
Ave neighs/atom = 68.638
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 = 332.946052044438, Press = 0.0246500423404005
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   
     86000  -8026.4194     -8026.4194     -8112.4101     -8112.4101      332.79309      332.79309      23636.71       23636.71      -2060.2376     -2060.2376    
     87000  -8029.7138     -8029.7138     -8114.7875     -8114.7875      329.24409      329.24409      23573.848      23573.848      3492.7795      3492.7795    
Loop time of 8.74432 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.881 ns/day, 2.429 hours/ns, 114.360 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6363     | 8.6363     | 8.6363     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020924   | 0.020924   | 0.020924   |   0.0 |  0.24
Output  | 3.9765e-05 | 3.9765e-05 | 3.9765e-05 |   0.0 |  0.00
Modify  | 0.079838   | 0.079838   | 0.079838   |   0.0 |  0.91
Other   |            | 0.007177   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5417 ave        5417 max        5417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137245 ave      137245 max      137245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137245
Ave neighs/atom = 68.6225
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 = 332.953009128518, Press = 0.46427773865669
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   
     87000  -8029.7138     -8029.7138     -8114.7875     -8114.7875      329.24409      329.24409      23573.848      23573.848      3492.7795      3492.7795    
     88000  -8026.8618     -8026.8618     -8114.5898     -8114.5898      339.51615      339.51615      23656.365      23656.365     -3833.5103     -3833.5103    
Loop time of 10.215 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.458 ns/day, 2.838 hours/ns, 97.895 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.086     | 10.086     | 10.086     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031506   | 0.031506   | 0.031506   |   0.0 |  0.31
Output  | 3.8813e-05 | 3.8813e-05 | 3.8813e-05 |   0.0 |  0.00
Modify  | 0.090414   | 0.090414   | 0.090414   |   0.0 |  0.89
Other   |            | 0.007565   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5413 ave        5413 max        5413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137482 ave      137482 max      137482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137482
Ave neighs/atom = 68.741
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 = 332.985672179622, Press = 0.533494106813042
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   
     88000  -8026.8618     -8026.8618     -8114.5898     -8114.5898      339.51615      339.51615      23656.365      23656.365     -3833.5103     -3833.5103    
     89000  -8029.6473     -8029.6473     -8116.3724     -8116.3724      335.63531      335.63531      23590.403      23590.403      2080.6658      2080.6658    
Loop time of 11.263 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.671 ns/day, 3.129 hours/ns, 88.786 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.154     | 11.154     | 11.154     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020438   | 0.020438   | 0.020438   |   0.0 |  0.18
Output  | 7.8647e-05 | 7.8647e-05 | 7.8647e-05 |   0.0 |  0.00
Modify  | 0.080708   | 0.080708   | 0.080708   |   0.0 |  0.72
Other   |            | 0.007408   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5427 ave        5427 max        5427 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137152 ave      137152 max      137152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137152
Ave neighs/atom = 68.576
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 = 332.991411416369, Press = -0.214064379879319
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   
     89000  -8029.6473     -8029.6473     -8116.3724     -8116.3724      335.63531      335.63531      23590.403      23590.403      2080.6658      2080.6658    
     90000  -8025.7479     -8025.7479     -8113.7472     -8113.7472      340.56643      340.56643      23618.275      23618.275     -197.16191     -197.16191    
Loop time of 8.30185 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.407 ns/day, 2.306 hours/ns, 120.455 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2046     | 8.2046     | 8.2046     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021008   | 0.021008   | 0.021008   |   0.0 |  0.25
Output  | 5.1697e-05 | 5.1697e-05 | 5.1697e-05 |   0.0 |  0.00
Modify  | 0.068975   | 0.068975   | 0.068975   |   0.0 |  0.83
Other   |            | 0.007205   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5429 ave        5429 max        5429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137252 ave      137252 max      137252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137252
Ave neighs/atom = 68.626
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.034854696305, Press = 0.603253757662898
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   
     90000  -8025.7479     -8025.7479     -8113.7472     -8113.7472      340.56643      340.56643      23618.275      23618.275     -197.16191     -197.16191    
     91000  -8030.2587     -8030.2587     -8115.1384     -8115.1384      328.49332      328.49332      23614.218      23614.218     -223.70954     -223.70954    
Loop time of 9.98049 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.657 ns/day, 2.772 hours/ns, 100.195 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8578     | 9.8578     | 9.8578     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020848   | 0.020848   | 0.020848   |   0.0 |  0.21
Output  | 6.7166e-05 | 6.7166e-05 | 6.7166e-05 |   0.0 |  0.00
Modify  | 0.094062   | 0.094062   | 0.094062   |   0.0 |  0.94
Other   |            | 0.007673   |            |       |  0.08

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5433 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         137216 ave      137216 max      137216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137216
Ave neighs/atom = 68.608
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
23612.9815397533

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0