# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.438187837600708*${_u_distance}
variable latticeconst_converted equal 3.438187837600708*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.43818783760071
Lattice spacing in x,y,z = 3.4381878 3.4381878 3.4381878
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878)
  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 (34.381878 34.381878 34.381878)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reax/c NULL safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXlcACTt/ffield_LiS_PCCP2015.txt Li
WARNING: Van der Waals parameters for element LI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 40643.2846693283    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*1*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 40643.2846693283*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 40643.2846693283 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_058492438145_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

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: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 247.6 | 247.6 | 247.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -73780.905     -3199.4428     -75408.508     -3270.0224      273.15         273.15         40643.285      40643.285      1830.5819      1854.8371    
      1000  -71973.844     -3121.0812     -73606.968     -3191.9002      274.07679      274.07679      40478.929      40478.929      199.31268      201.95357    
Loop time of 239.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.360 ns/day, 66.648 hours/ns, 4.168 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.43     | 215.43     | 215.43     |   0.0 | 89.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047327   | 0.047327   | 0.047327   |   0.0 |  0.02
Output  | 0.00012156 | 0.00012156 | 0.00012156 |   0.0 |  0.00
Modify  | 24.436     | 24.436     | 24.436     |   0.0 | 10.18
Other   |            | 0.0219     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         453912 ave      453912 max      453912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 453912
Ave neighs/atom = 226.956
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -71973.844     -3121.0812     -73606.968     -3191.9002      274.07679      274.07679      40478.929      40478.929      199.31268      201.95357    
      2000  -72044.763     -3124.1566     -73660.774     -3194.2335      271.20465      271.20465      40393.843      40393.843      631.33445      639.69963    
Loop time of 315.554 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.274 ns/day, 87.654 hours/ns, 3.169 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 281.61     | 281.61     | 281.61     |   0.0 | 89.24
Neigh   | 2.8019     | 2.8019     | 2.8019     |   0.0 |  0.89
Comm    | 0.10223    | 0.10223    | 0.10223    |   0.0 |  0.03
Output  | 9.4849e-05 | 9.4849e-05 | 9.4849e-05 |   0.0 |  0.00
Modify  | 31.026     | 31.026     | 31.026     |   0.0 |  9.83
Other   |            | 0.01092    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7727 ave        7727 max        7727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459344 ave      459344 max      459344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459344
Ave neighs/atom = 229.672
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -72044.763     -3124.1566     -73660.774     -3194.2335      271.20465      271.20465      40393.843      40393.843      631.33445      639.69963    
      3000  -72019.684     -3123.0691     -73672.448     -3194.7397      277.37272      277.37272      40749.968      40749.968     -968.55748     -981.39087    
Loop time of 291.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.296 ns/day, 80.969 hours/ns, 3.431 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.07     | 260.07     | 260.07     |   0.0 | 89.22
Neigh   | 2.5018     | 2.5018     | 2.5018     |   0.0 |  0.86
Comm    | 0.041609   | 0.041609   | 0.041609   |   0.0 |  0.01
Output  | 9.0219e-05 | 9.0219e-05 | 9.0219e-05 |   0.0 |  0.00
Modify  | 28.835     | 28.835     | 28.835     |   0.0 |  9.89
Other   |            | 0.039      |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7644 ave        7644 max        7644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458592 ave      458592 max      458592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458592
Ave neighs/atom = 229.296
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -72019.684     -3123.0691     -73672.448     -3194.7397      277.37272      277.37272      40749.968      40749.968     -968.55748     -981.39087    
      4000  -72017.246     -3122.9633     -73614.42      -3192.2234      268.04354      268.04354      40604.122      40604.122     -381.84107     -386.90046    
Loop time of 271.852 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.318 ns/day, 75.514 hours/ns, 3.678 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.36     | 242.36     | 242.36     |   0.0 | 89.15
Neigh   | 2.2725     | 2.2725     | 2.2725     |   0.0 |  0.84
Comm    | 0.054696   | 0.054696   | 0.054696   |   0.0 |  0.02
Output  | 9.4487e-05 | 9.4487e-05 | 9.4487e-05 |   0.0 |  0.00
Modify  | 27.153     | 27.153     | 27.153     |   0.0 |  9.99
Other   |            | 0.01049    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7698 ave        7698 max        7698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460074 ave      460074 max      460074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460074
Ave neighs/atom = 230.037
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -72017.246     -3122.9633     -73614.42      -3192.2234      268.04354      268.04354      40604.122      40604.122     -381.84107     -386.90046    
      5000  -72033.406     -3123.6641     -73719.486     -3196.7794      282.96398      282.96398      40433.666      40433.666      504.46344      511.14758    
Loop time of 280.989 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.307 ns/day, 78.053 hours/ns, 3.559 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    | 250.92     | 250.92     | 250.92     |   0.0 | 89.30
Neigh   | 2.637      | 2.637      | 2.637      |   0.0 |  0.94
Comm    | 0.033899   | 0.033899   | 0.033899   |   0.0 |  0.01
Output  | 5.6827e-05 | 5.6827e-05 | 5.6827e-05 |   0.0 |  0.00
Modify  | 27.391     | 27.391     | 27.391     |   0.0 |  9.75
Other   |            | 0.01075    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7823 ave        7823 max        7823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461108 ave      461108 max      461108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461108
Ave neighs/atom = 230.554
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.28637375444, Press = 345.780682501311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -72033.406     -3123.6641     -73719.486     -3196.7794      282.96398      282.96398      40433.666      40433.666      504.46344      511.14758    
      6000  -72023.744     -3123.2451     -73617.465     -3192.3554      267.46389      267.46389      40518.677      40518.677     -69.070891     -69.98608     
Loop time of 278.003 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.223 hours/ns, 3.597 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.69     | 248.69     | 248.69     |   0.0 | 89.46
Neigh   | 2.1422     | 2.1422     | 2.1422     |   0.0 |  0.77
Comm    | 0.092236   | 0.092236   | 0.092236   |   0.0 |  0.03
Output  | 0.016927   | 0.016927   | 0.016927   |   0.0 |  0.01
Modify  | 27.039     | 27.039     | 27.039     |   0.0 |  9.73
Other   |            | 0.02152    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7766 ave        7766 max        7766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460678 ave      460678 max      460678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460678
Ave neighs/atom = 230.339
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.553573085944, Press = -9.08937368455585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -72023.744     -3123.2451     -73617.465     -3192.3554      267.46389      267.46389      40518.677      40518.677     -69.070891     -69.98608     
      7000  -72056.962     -3124.6856     -73701.297     -3195.9907      275.95819      275.95819      40658.73       40658.73      -444.35318     -450.24086    
Loop time of 240.971 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.359 ns/day, 66.937 hours/ns, 4.150 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    | 215.55     | 215.55     | 215.55     |   0.0 | 89.45
Neigh   | 1.9255     | 1.9255     | 1.9255     |   0.0 |  0.80
Comm    | 0.033584   | 0.033584   | 0.033584   |   0.0 |  0.01
Output  | 5.0385e-05 | 5.0385e-05 | 5.0385e-05 |   0.0 |  0.00
Modify  | 23.451     | 23.451     | 23.451     |   0.0 |  9.73
Other   |            | 0.01074    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7716 ave        7716 max        7716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459269 ave      459269 max      459269 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459269
Ave neighs/atom = 229.6345
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.801441383194, Press = 15.3348112000442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -72056.962     -3124.6856     -73701.297     -3195.9907      275.95819      275.95819      40658.73       40658.73      -444.35318     -450.24086    
      8000  -71936.114     -3119.4451     -73563.296     -3190.0064      273.07945      273.07945      40509.986      40509.986     -118.1038      -119.66867    
Loop time of 208.479 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.414 ns/day, 57.911 hours/ns, 4.797 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.31     | 186.31     | 186.31     |   0.0 | 89.37
Neigh   | 1.8265     | 1.8265     | 1.8265     |   0.0 |  0.88
Comm    | 0.04951    | 0.04951    | 0.04951    |   0.0 |  0.02
Output  | 6.2487e-05 | 6.2487e-05 | 6.2487e-05 |   0.0 |  0.00
Modify  | 20.284     | 20.284     | 20.284     |   0.0 |  9.73
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7829 ave        7829 max        7829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461072 ave      461072 max      461072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461072
Ave neighs/atom = 230.536
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.338942269275, Press = 11.4287303488104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -71936.114     -3119.4451     -73563.296     -3190.0064      273.07945      273.07945      40509.986      40509.986     -118.1038      -119.66867    
      9000  -72028.609     -3123.4561     -73686.652     -3195.3557      278.2587       278.2587       40500.478      40500.478      101.92499      103.2755     
Loop time of 175.919 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.866 hours/ns, 5.684 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.86     | 157.86     | 157.86     |   0.0 | 89.73
Neigh   | 1.1687     | 1.1687     | 1.1687     |   0.0 |  0.66
Comm    | 0.054756   | 0.054756   | 0.054756   |   0.0 |  0.03
Output  | 6.3249e-05 | 6.3249e-05 | 6.3249e-05 |   0.0 |  0.00
Modify  | 16.826     | 16.826     | 16.826     |   0.0 |  9.56
Other   |            | 0.01129    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7826 ave        7826 max        7826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460454 ave      460454 max      460454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460454
Ave neighs/atom = 230.227
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.733629110694, Press = 8.63997057644915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -72028.609     -3123.4561     -73686.652     -3195.3557      278.2587       278.2587       40500.478      40500.478      101.92499      103.2755     
     10000  -71910.593     -3118.3384     -73629.055     -3192.858       288.39845      288.39845      40429.148      40429.148      453.67484      459.68603    
Loop time of 176.383 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.490 ns/day, 48.995 hours/ns, 5.669 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    | 157.95     | 157.95     | 157.95     |   0.0 | 89.55
Neigh   | 1.3639     | 1.3639     | 1.3639     |   0.0 |  0.77
Comm    | 0.034395   | 0.034395   | 0.034395   |   0.0 |  0.02
Output  | 6.3019e-05 | 6.3019e-05 | 6.3019e-05 |   0.0 |  0.00
Modify  | 17.024     | 17.024     | 17.024     |   0.0 |  9.65
Other   |            | 0.01189    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7872 ave        7872 max        7872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461588 ave      461588 max      461588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461588
Ave neighs/atom = 230.794
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.246783160985, Press = 4.03175715803432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -71910.593     -3118.3384     -73629.055     -3192.858       288.39845      288.39845      40429.148      40429.148      453.67484      459.68603    
     11000  -72071.688     -3125.3242     -73679.432     -3195.0426      269.81737      269.81737      40607.423      40607.423     -466.2995      -472.47797    
Loop time of 156.428 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.552 ns/day, 43.452 hours/ns, 6.393 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.05     | 140.05     | 140.05     |   0.0 | 89.53
Neigh   | 1.2834     | 1.2834     | 1.2834     |   0.0 |  0.82
Comm    | 0.03469    | 0.03469    | 0.03469    |   0.0 |  0.02
Output  | 5.4753e-05 | 5.4753e-05 | 5.4753e-05 |   0.0 |  0.00
Modify  | 15.046     | 15.046     | 15.046     |   0.0 |  9.62
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7802 ave        7802 max        7802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459390 ave      459390 max      459390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459390
Ave neighs/atom = 229.695
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.401844522003, Press = -0.439811185395664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -72071.688     -3125.3242     -73679.432     -3195.0426      269.81737      269.81737      40607.423      40607.423     -466.2995      -472.47797    
     12000  -72009.84      -3122.6422     -73647.13      -3193.6418      274.77588      274.77588      40611.273      40611.273     -420.09876     -425.66506    
Loop time of 169.507 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.510 ns/day, 47.085 hours/ns, 5.899 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.6      | 151.6      | 151.6      |   0.0 | 89.43
Neigh   | 1.3475     | 1.3475     | 1.3475     |   0.0 |  0.79
Comm    | 0.04546    | 0.04546    | 0.04546    |   0.0 |  0.03
Output  | 5.6516e-05 | 5.6516e-05 | 5.6516e-05 |   0.0 |  0.00
Modify  | 16.496     | 16.496     | 16.496     |   0.0 |  9.73
Other   |            | 0.02209    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7824 ave        7824 max        7824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460232 ave      460232 max      460232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460232
Ave neighs/atom = 230.116
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.262427420264, Press = 10.5483259711425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -72009.84      -3122.6422     -73647.13      -3193.6418      274.77588      274.77588      40611.273      40611.273     -420.09876     -425.66506    
     13000  -72091.547     -3126.1853     -73698.807     -3195.8827      269.73606      269.73606      40428.406      40428.406      449.35812      455.31212    
Loop time of 159.074 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.543 ns/day, 44.187 hours/ns, 6.286 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.27     | 142.27     | 142.27     |   0.0 | 89.44
Neigh   | 1.3063     | 1.3063     | 1.3063     |   0.0 |  0.82
Comm    | 0.035741   | 0.035741   | 0.035741   |   0.0 |  0.02
Output  | 5.1697e-05 | 5.1697e-05 | 5.1697e-05 |   0.0 |  0.00
Modify  | 15.447     | 15.447     | 15.447     |   0.0 |  9.71
Other   |            | 0.01155    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7798 ave        7798 max        7798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460532 ave      460532 max      460532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460532
Ave neighs/atom = 230.266
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.984390054143, Press = 3.23871525544155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -72091.547     -3126.1853     -73698.807     -3195.8827      269.73606      269.73606      40428.406      40428.406      449.35812      455.31212    
     14000  -72023.929     -3123.2531     -73629.611     -3192.8821      269.47137      269.47137      40530.845      40530.845     -100.03152     -101.35694    
Loop time of 159.652 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.348 hours/ns, 6.264 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.77     | 142.77     | 142.77     |   0.0 | 89.42
Neigh   | 1.1709     | 1.1709     | 1.1709     |   0.0 |  0.73
Comm    | 0.03683    | 0.03683    | 0.03683    |   0.0 |  0.02
Output  | 7.1234e-05 | 7.1234e-05 | 7.1234e-05 |   0.0 |  0.00
Modify  | 15.666     | 15.666     | 15.666     |   0.0 |  9.81
Other   |            | 0.01168    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7693 ave        7693 max        7693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459457 ave      459457 max      459457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459457
Ave neighs/atom = 229.7285
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.728135405221, Press = 0.993274712477718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -72023.929     -3123.2531     -73629.611     -3192.8821      269.47137      269.47137      40530.845      40530.845     -100.03152     -101.35694    
     15000  -72042.265     -3124.0482     -73666.825     -3194.4959      272.63954      272.63954      40566.05       40566.05      -239.45073     -242.62345    
Loop time of 162.73 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.531 ns/day, 45.203 hours/ns, 6.145 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.46     | 145.46     | 145.46     |   0.0 | 89.39
Neigh   | 1.318      | 1.318      | 1.318      |   0.0 |  0.81
Comm    | 0.03706    | 0.03706    | 0.03706    |   0.0 |  0.02
Output  | 5.2128e-05 | 5.2128e-05 | 5.2128e-05 |   0.0 |  0.00
Modify  | 15.903     | 15.903     | 15.903     |   0.0 |  9.77
Other   |            | 0.01147    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7663 ave        7663 max        7663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459286 ave      459286 max      459286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459286
Ave neighs/atom = 229.643
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.803601290819, Press = 2.9411714097476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -72042.265     -3124.0482     -73666.825     -3194.4959      272.63954      272.63954      40566.05       40566.05      -239.45073     -242.62345    
     16000  -72088.348     -3126.0466     -73657.486     -3194.0909      263.33822      263.33822      40490.808      40490.808      23.402515      23.712598    
Loop time of 159.803 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.390 hours/ns, 6.258 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.62     | 143.62     | 143.62     |   0.0 | 89.88
Neigh   | 1.12       | 1.12       | 1.12       |   0.0 |  0.70
Comm    | 0.036489   | 0.036489   | 0.036489   |   0.0 |  0.02
Output  | 5.6416e-05 | 5.6416e-05 | 5.6416e-05 |   0.0 |  0.00
Modify  | 15.011     | 15.011     | 15.011     |   0.0 |  9.39
Other   |            | 0.01224    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7754 ave        7754 max        7754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460039 ave      460039 max      460039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460039
Ave neighs/atom = 230.0195
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.601899356689, Press = 2.55513677177794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -72088.348     -3126.0466     -73657.486     -3194.0909      263.33822      263.33822      40490.808      40490.808      23.402515      23.712598    
     17000  -72004.267     -3122.4005     -73637.738     -3193.2345      274.13484      274.13484      40533.16       40533.16      -47.540076     -48.169982    
Loop time of 158.377 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.546 ns/day, 43.994 hours/ns, 6.314 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.85     | 142.85     | 142.85     |   0.0 | 90.20
Neigh   | 1.0729     | 1.0729     | 1.0729     |   0.0 |  0.68
Comm    | 0.036441   | 0.036441   | 0.036441   |   0.0 |  0.02
Output  | 6.3389e-05 | 6.3389e-05 | 6.3389e-05 |   0.0 |  0.00
Modify  | 14.403     | 14.403     | 14.403     |   0.0 |  9.09
Other   |            | 0.01338    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7758 ave        7758 max        7758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459974 ave      459974 max      459974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459974
Ave neighs/atom = 229.987
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.57971709703, Press = 1.23586234709748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -72004.267     -3122.4005     -73637.738     -3193.2345      274.13484      274.13484      40533.16       40533.16      -47.540076     -48.169982    
     18000  -71962.912     -3120.6072     -73585.12      -3190.9528      272.24475      272.24475      40607.926      40607.926     -341.15179     -345.67205    
Loop time of 142.819 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.672 hours/ns, 7.002 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.56     | 127.56     | 127.56     |   0.0 | 89.31
Neigh   | 1.1157     | 1.1157     | 1.1157     |   0.0 |  0.78
Comm    | 0.032817   | 0.032817   | 0.032817   |   0.0 |  0.02
Output  | 8.2966e-05 | 8.2966e-05 | 8.2966e-05 |   0.0 |  0.00
Modify  | 14.105     | 14.105     | 14.105     |   0.0 |  9.88
Other   |            | 0.01062    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7672 ave        7672 max        7672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459551 ave      459551 max      459551 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459551
Ave neighs/atom = 229.7755
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.552688026025, Press = 2.27645471330569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -71962.912     -3120.6072     -73585.12      -3190.9528      272.24475      272.24475      40607.926      40607.926     -341.15179     -345.67205    
     19000  -72050.902     -3124.4228     -73659.766     -3194.1897      270.00523      270.00523      40436.854      40436.854      355.02081      359.72484    
Loop time of 146.799 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.589 ns/day, 40.778 hours/ns, 6.812 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.42     | 131.42     | 131.42     |   0.0 | 89.52
Neigh   | 1.1227     | 1.1227     | 1.1227     |   0.0 |  0.76
Comm    | 0.037484   | 0.037484   | 0.037484   |   0.0 |  0.03
Output  | 6.2037e-05 | 6.2037e-05 | 6.2037e-05 |   0.0 |  0.00
Modify  | 14.209     | 14.209     | 14.209     |   0.0 |  9.68
Other   |            | 0.01265    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7743 ave        7743 max        7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461334 ave      461334 max      461334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461334
Ave neighs/atom = 230.667
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.717354192341, Press = 4.57292252448171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -72050.902     -3124.4228     -73659.766     -3194.1897      270.00523      270.00523      40436.854      40436.854      355.02081      359.72484    
     20000  -71970.631     -3120.9419     -73648.327     -3193.6937      281.55702      281.55702      40384.692      40384.692      632.17388      640.55018    
Loop time of 146.238 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.591 ns/day, 40.622 hours/ns, 6.838 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.93     | 130.93     | 130.93     |   0.0 | 89.53
Neigh   | 1.1199     | 1.1199     | 1.1199     |   0.0 |  0.77
Comm    | 0.035345   | 0.035345   | 0.035345   |   0.0 |  0.02
Output  | 6.5713e-05 | 6.5713e-05 | 6.5713e-05 |   0.0 |  0.00
Modify  | 14.142     | 14.142     | 14.142     |   0.0 |  9.67
Other   |            | 0.01177    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7710 ave        7710 max        7710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459994 ave      459994 max      459994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459994
Ave neighs/atom = 229.997
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.85460193815, Press = -0.559215379536933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -71970.631     -3120.9419     -73648.327     -3193.6937      281.55702      281.55702      40384.692      40384.692      632.17388      640.55018    
     21000  -72049.598     -3124.3662     -73650.57      -3193.791       268.68085      268.68085      40623.551      40623.551     -572.69119     -580.27935    
Loop time of 143.419 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.838 hours/ns, 6.973 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.2      | 128.2      | 128.2      |   0.0 | 89.39
Neigh   | 1.0592     | 1.0592     | 1.0592     |   0.0 |  0.74
Comm    | 0.033105   | 0.033105   | 0.033105   |   0.0 |  0.02
Output  | 5.8129e-05 | 5.8129e-05 | 5.8129e-05 |   0.0 |  0.00
Modify  | 14.115     | 14.115     | 14.115     |   0.0 |  9.84
Other   |            | 0.0106     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7681 ave        7681 max        7681 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458808 ave      458808 max      458808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458808
Ave neighs/atom = 229.404
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.882661845145, Press = 0.216534275483919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -72049.598     -3124.3662     -73650.57      -3193.791       268.68085      268.68085      40623.551      40623.551     -572.69119     -580.27935    
     22000  -71945.268     -3119.8421     -73624.838     -3192.6751      281.87146      281.87146      40525.13       40525.13      -57.247162     -58.005687    
Loop time of 153.31 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.564 ns/day, 42.586 hours/ns, 6.523 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.99     | 137.99     | 137.99     |   0.0 | 90.01
Neigh   | 1.0643     | 1.0643     | 1.0643     |   0.0 |  0.69
Comm    | 0.034386   | 0.034386   | 0.034386   |   0.0 |  0.02
Output  | 6.4552e-05 | 6.4552e-05 | 6.4552e-05 |   0.0 |  0.00
Modify  | 14.208     | 14.208     | 14.208     |   0.0 |  9.27
Other   |            | 0.01185    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7796 ave        7796 max        7796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460683 ave      460683 max      460683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460683
Ave neighs/atom = 230.3415
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.070291575468, Press = 2.08823986541786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -71945.268     -3119.8421     -73624.838     -3192.6751      281.87146      281.87146      40525.13       40525.13      -57.247162     -58.005687    
     23000  -72043.709     -3124.1109     -73677.721     -3194.9683      274.22569      274.22569      40499.316      40499.316      160.35426      162.47895    
Loop time of 148.485 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.246 hours/ns, 6.735 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.18     | 133.18     | 133.18     |   0.0 | 89.69
Neigh   | 1.1192     | 1.1192     | 1.1192     |   0.0 |  0.75
Comm    | 0.034098   | 0.034098   | 0.034098   |   0.0 |  0.02
Output  | 5.9592e-05 | 5.9592e-05 | 5.9592e-05 |   0.0 |  0.00
Modify  | 14.138     | 14.138     | 14.138     |   0.0 |  9.52
Other   |            | 0.01132    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7701 ave        7701 max        7701 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460557 ave      460557 max      460557 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460557
Ave neighs/atom = 230.2785
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.097114574553, Press = 0.576972728059491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -72043.709     -3124.1109     -73677.721     -3194.9683      274.22569      274.22569      40499.316      40499.316      160.35426      162.47895    
     24000  -71996.026     -3122.0431     -73609.124     -3191.9937      270.71591      270.71591      40580.027      40580.027     -299.85789     -303.831      
Loop time of 143.881 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.967 hours/ns, 6.950 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.59     | 128.59     | 128.59     |   0.0 | 89.37
Neigh   | 1.1184     | 1.1184     | 1.1184     |   0.0 |  0.78
Comm    | 0.033495   | 0.033495   | 0.033495   |   0.0 |  0.02
Output  | 5.9893e-05 | 5.9893e-05 | 5.9893e-05 |   0.0 |  0.00
Modify  | 14.132     | 14.132     | 14.132     |   0.0 |  9.82
Other   |            | 0.01076    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7690 ave        7690 max        7690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459833 ave      459833 max      459833 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459833
Ave neighs/atom = 229.9165
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.156598391387, Press = 1.83139067500139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -71996.026     -3122.0431     -73609.124     -3191.9937      270.71591      270.71591      40580.027      40580.027     -299.85789     -303.831      
     25000  -72037.902     -3123.8591     -73679.58      -3195.0489      275.5122       275.5122       40290.97       40290.97       1060.4448      1074.4957    
Loop time of 144.315 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.087 hours/ns, 6.929 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.05     | 129.05     | 129.05     |   0.0 | 89.43
Neigh   | 1.1206     | 1.1206     | 1.1206     |   0.0 |  0.78
Comm    | 0.033203   | 0.033203   | 0.033203   |   0.0 |  0.02
Output  | 5.4433e-05 | 5.4433e-05 | 5.4433e-05 |   0.0 |  0.00
Modify  | 14.095     | 14.095     | 14.095     |   0.0 |  9.77
Other   |            | 0.01062    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7848 ave        7848 max        7848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462809 ave      462809 max      462809 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462809
Ave neighs/atom = 231.4045
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.138067139415, Press = 2.84538593109472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -72037.902     -3123.8591     -73679.58      -3195.0489      275.5122       275.5122       40290.97       40290.97       1060.4448      1074.4957    
     26000  -72090.876     -3126.1562     -73676.128     -3194.8993      266.04258      266.04258      40465.027      40465.027      192.62852      195.18085    
Loop time of 144.967 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.269 hours/ns, 6.898 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.64     | 129.64     | 129.64     |   0.0 | 89.43
Neigh   | 1.122      | 1.122      | 1.122      |   0.0 |  0.77
Comm    | 0.035192   | 0.035192   | 0.035192   |   0.0 |  0.02
Output  | 5.7147e-05 | 5.7147e-05 | 5.7147e-05 |   0.0 |  0.00
Modify  | 14.16      | 14.16      | 14.16      |   0.0 |  9.77
Other   |            | 0.01145    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7728 ave        7728 max        7728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460347 ave      460347 max      460347 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460347
Ave neighs/atom = 230.1735
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.081456783738, Press = -0.818933803074778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -72090.876     -3126.1562     -73676.128     -3194.8993      266.04258      266.04258      40465.027      40465.027      192.62852      195.18085    
     27000  -71995.999     -3122.042      -73637.752     -3193.2351      275.52482      275.52482      40614.83       40614.83      -388.59668     -393.74559    
Loop time of 149 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.389 hours/ns, 6.711 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.61     | 133.61     | 133.61     |   0.0 | 89.67
Neigh   | 1.1285     | 1.1285     | 1.1285     |   0.0 |  0.76
Comm    | 0.037501   | 0.037501   | 0.037501   |   0.0 |  0.03
Output  | 6.6505e-05 | 6.6505e-05 | 6.6505e-05 |   0.0 |  0.00
Modify  | 14.207     | 14.207     | 14.207     |   0.0 |  9.53
Other   |            | 0.01268    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7741 ave        7741 max        7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459917 ave      459917 max      459917 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459917
Ave neighs/atom = 229.9585
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.980052725987, Press = 0.992027174635063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -71995.999     -3122.042      -73637.752     -3193.2351      275.52482      275.52482      40614.83       40614.83      -388.59668     -393.74559    
     28000  -72054.166     -3124.5643     -73662.281     -3194.2988      269.87958      269.87958      40511.634      40511.634      61.184217      61.994907    
Loop time of 143.625 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.896 hours/ns, 6.963 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.36     | 128.36     | 128.36     |   0.0 | 89.38
Neigh   | 1.115      | 1.115      | 1.115      |   0.0 |  0.78
Comm    | 0.033272   | 0.033272   | 0.033272   |   0.0 |  0.02
Output  | 8.6814e-05 | 8.6814e-05 | 8.6814e-05 |   0.0 |  0.00
Modify  | 14.101     | 14.101     | 14.101     |   0.0 |  9.82
Other   |            | 0.01062    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7726 ave        7726 max        7726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460869 ave      460869 max      460869 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460869
Ave neighs/atom = 230.4345
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.013651860121, Press = 2.11708833841531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -72054.166     -3124.5643     -73662.281     -3194.2988      269.87958      269.87958      40511.634      40511.634      61.184217      61.994907    
     29000  -72006.852     -3122.5126     -73638.505     -3193.2678      273.82977      273.82977      40410.411      40410.411      488.26529      494.7348     
Loop time of 143.707 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.919 hours/ns, 6.959 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.39     | 128.39     | 128.39     |   0.0 | 89.34
Neigh   | 1.1729     | 1.1729     | 1.1729     |   0.0 |  0.82
Comm    | 0.033122   | 0.033122   | 0.033122   |   0.0 |  0.02
Output  | 8.8246e-05 | 8.8246e-05 | 8.8246e-05 |   0.0 |  0.00
Modify  | 14.101     | 14.101     | 14.101     |   0.0 |  9.81
Other   |            | 0.01047    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7739 ave        7739 max        7739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461559 ave      461559 max      461559 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461559
Ave neighs/atom = 230.7795
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.116590837123, Press = 0.718674161297533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -72006.852     -3122.5126     -73638.505     -3193.2678      273.82977      273.82977      40410.411      40410.411      488.26529      494.7348     
     30000  -72006.892     -3122.5143     -73622.136     -3192.5579      271.07596      271.07596      40479.924      40479.924      115.42659      116.95599    
Loop time of 143.954 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.987 hours/ns, 6.947 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.62     | 128.62     | 128.62     |   0.0 | 89.35
Neigh   | 1.1776     | 1.1776     | 1.1776     |   0.0 |  0.82
Comm    | 0.033222   | 0.033222   | 0.033222   |   0.0 |  0.02
Output  | 5.8019e-05 | 5.8019e-05 | 5.8019e-05 |   0.0 |  0.00
Modify  | 14.109     | 14.109     | 14.109     |   0.0 |  9.80
Other   |            | 0.0105     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7719 ave        7719 max        7719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460414 ave      460414 max      460414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460414
Ave neighs/atom = 230.207
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
40519.8131357088

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0