# 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 2.878154456615448*${_u_distance}
variable latticeconst_converted equal 2.878154456615448*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87815445661545
Lattice spacing in x,y,z = 2.87815 2.87815 2.87815
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.7815 28.7815 28.7815)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000339031 secs

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

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
pair_coeff * * 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 23841.9783966701    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23841.9783966701/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23841.9783966701/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23841.9783966701/(1*1*${_u_distance})
variable      V0_metal equal 23841.9783966701/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23841.9783966701*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23841.9783966701 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8018.9264   -8018.9264   -8094.6738   -8094.6738       293.15       293.15    23841.978    23841.978    3393.4984    3393.4984 
    1000   -7935.8547   -7935.8547   -8009.6288   -8009.6288    285.51347    285.51347    24482.123    24482.123   -1194.3378   -1194.3378 
Loop time of 13.3948 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.450 ns/day, 3.721 hours/ns, 74.656 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.064     | 13.064     | 13.064     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10282    | 0.10282    | 0.10282    |   0.0 |  0.77
Output  | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 |   0.0 |  0.00
Modify  | 0.21556    | 0.21556    | 0.21556    |   0.0 |  1.61
Other   |            | 0.01228    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7935.8547   -7935.8547   -8009.6288   -8009.6288    285.51347    285.51347    24482.123    24482.123   -1194.3378   -1194.3378 
    2000   -7937.3373   -7937.3373    -8013.857    -8013.857    296.13906    296.13906      24496.8      24496.8   -3150.0423   -3150.0423 
Loop time of 11.6984 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.386 ns/day, 3.250 hours/ns, 85.481 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.451     | 11.451     | 11.451     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037421   | 0.037421   | 0.037421   |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19764    | 0.19764    | 0.19764    |   0.0 |  1.69
Other   |            | 0.01192    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336266 ave 336266 max 336266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336266
Ave neighs/atom = 168.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7937.3373   -7937.3373    -8013.857    -8013.857    296.13906    296.13906      24496.8      24496.8   -3150.0423   -3150.0423 
    3000   -7938.5328   -7938.5328   -8015.3101   -8015.3101    297.13619    297.13619    24486.876    24486.876   -2027.3684   -2027.3684 
Loop time of 12.8258 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.736 ns/day, 3.563 hours/ns, 77.968 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.62      | 12.62      | 12.62      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072058   | 0.072058   | 0.072058   |   0.0 |  0.56
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.10715    | 0.10715    | 0.10715    |   0.0 |  0.84
Other   |            | 0.02618    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336188 ave 336188 max 336188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336188
Ave neighs/atom = 168.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7938.5328   -7938.5328   -8015.3101   -8015.3101    297.13619    297.13619    24486.876    24486.876   -2027.3684   -2027.3684 
    4000   -7935.4551   -7935.4551    -8011.614    -8011.614    294.74259    294.74259    24481.061    24481.061   -787.37951   -787.37951 
Loop time of 11.9824 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.211 ns/day, 3.328 hours/ns, 83.456 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.709     | 11.709     | 11.709     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099187   | 0.099187   | 0.099187   |   0.0 |  0.83
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.16214    | 0.16214    | 0.16214    |   0.0 |  1.35
Other   |            | 0.01164    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336222 ave 336222 max 336222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336222
Ave neighs/atom = 168.111
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7935.4551   -7935.4551    -8011.614    -8011.614    294.74259    294.74259    24481.061    24481.061   -787.37951   -787.37951 
    5000   -7939.3727   -7939.3727   -8014.6063   -8014.6063    291.16195    291.16195    24415.139    24415.139    2800.2557    2800.2557 
Loop time of 12.5077 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.908 ns/day, 3.474 hours/ns, 79.951 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    | 12.265     | 12.265     | 12.265     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036149   | 0.036149   | 0.036149   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18234    | 0.18234    | 0.18234    |   0.0 |  1.46
Other   |            | 0.02394    |            |       |  0.19

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336252 ave 336252 max 336252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336252
Ave neighs/atom = 168.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 290.135766350537, Press = 13.4274446727531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7939.3727   -7939.3727   -8014.6063   -8014.6063    291.16195    291.16195    24415.139    24415.139    2800.2557    2800.2557 
    6000    -7935.322    -7935.322   -8011.4966   -8011.4966    294.80334    294.80334    24472.222    24472.222   -60.878518   -60.878518 
Loop time of 11.3323 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.624 ns/day, 3.148 hours/ns, 88.243 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.111     | 11.111     | 11.111     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0575     | 0.0575     | 0.0575     |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15266    | 0.15266    | 0.15266    |   0.0 |  1.35
Other   |            | 0.01085    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336284 ave 336284 max 336284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336284
Ave neighs/atom = 168.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.819165618411, Press = -26.7884299276142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -7935.322    -7935.322   -8011.4966   -8011.4966    294.80334    294.80334    24472.222    24472.222   -60.878518   -60.878518 
    7000   -7940.7476   -7940.7476   -8013.7098   -8013.7098    282.37119    282.37119    24459.472    24459.472     643.7005     643.7005 
Loop time of 13.2322 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.530 ns/day, 3.676 hours/ns, 75.573 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.011     | 13.011     | 13.011     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053681   | 0.053681   | 0.053681   |   0.0 |  0.41
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1565     | 0.1565     | 0.1565     |   0.0 |  1.18
Other   |            | 0.01143    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336266 ave 336266 max 336266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336266
Ave neighs/atom = 168.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.682502840158, Press = -12.2031100193321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7940.7476   -7940.7476   -8013.7098   -8013.7098    282.37119    282.37119    24459.472    24459.472     643.7005     643.7005 
    8000   -7934.2708   -7934.2708   -8010.5041   -8010.5041    295.03093    295.03093     24474.26     24474.26    571.47231    571.47231 
Loop time of 12.4744 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.926 ns/day, 3.465 hours/ns, 80.164 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.271     | 12.271     | 12.271     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047515   | 0.047515   | 0.047515   |   0.0 |  0.38
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14535    | 0.14535    | 0.14535    |   0.0 |  1.17
Other   |            | 0.01062    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336270 ave 336270 max 336270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336270
Ave neighs/atom = 168.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.876168199549, Press = -15.8469985034791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7934.2708   -7934.2708   -8010.5041   -8010.5041    295.03093    295.03093     24474.26     24474.26    571.47231    571.47231 
    9000   -7939.5242   -7939.5242   -8010.8536   -8010.8536    276.05193    276.05193    24482.725    24482.725    -1173.912    -1173.912 
Loop time of 11.1352 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.759 ns/day, 3.093 hours/ns, 89.805 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.898     | 10.898     | 10.898     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056909   | 0.056909   | 0.056909   |   0.0 |  0.51
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.16933    | 0.16933    | 0.16933    |   0.0 |  1.52
Other   |            | 0.01089    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336242 ave 336242 max 336242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336242
Ave neighs/atom = 168.121
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.510477841736, Press = 12.1601166560519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7939.5242   -7939.5242   -8010.8536   -8010.8536    276.05193    276.05193    24482.725    24482.725    -1173.912    -1173.912 
   10000   -7935.6027   -7935.6027   -8013.2971   -8013.2971     300.6855     300.6855    24460.306    24460.306    1392.8117    1392.8117 
Loop time of 11.8597 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.285 ns/day, 3.294 hours/ns, 84.319 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.655     | 11.655     | 11.655     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061528   | 0.061528   | 0.061528   |   0.0 |  0.52
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.12964    | 0.12964    | 0.12964    |   0.0 |  1.09
Other   |            | 0.01344    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336226 ave 336226 max 336226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336226
Ave neighs/atom = 168.113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.287499439019, Press = -12.6759521899517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7935.6027   -7935.6027   -8013.2971   -8013.2971     300.6855     300.6855    24460.306    24460.306    1392.8117    1392.8117 
   11000   -7936.5422   -7936.5422   -8012.5222   -8012.5222     294.0505     294.0505    24476.887    24476.887    95.078965    95.078965 
Loop time of 11.1031 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.782 ns/day, 3.084 hours/ns, 90.065 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.885     | 10.885     | 10.885     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060631   | 0.060631   | 0.060631   |   0.0 |  0.55
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.14696    | 0.14696    | 0.14696    |   0.0 |  1.32
Other   |            | 0.01073    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336282 ave 336282 max 336282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336282
Ave neighs/atom = 168.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.272322298532, Press = -6.55153788655361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7936.5422   -7936.5422   -8012.5222   -8012.5222     294.0505     294.0505    24476.887    24476.887    95.078965    95.078965 
   12000   -7938.5833   -7938.5833    -8013.158    -8013.158    288.61176    288.61176    24478.745    24478.745   -1061.8268   -1061.8268 
Loop time of 13.4167 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.440 ns/day, 3.727 hours/ns, 74.534 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.184     | 13.184     | 13.184     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040134   | 0.040134   | 0.040134   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18196    | 0.18196    | 0.18196    |   0.0 |  1.36
Other   |            | 0.01081    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336270 ave 336270 max 336270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336270
Ave neighs/atom = 168.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.478791152435, Press = -5.19949236183591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7938.5833   -7938.5833    -8013.158    -8013.158    288.61176    288.61176    24478.745    24478.745   -1061.8268   -1061.8268 
   13000   -7938.9099   -7938.9099    -8013.909    -8013.909    290.25433    290.25433    24493.897    24493.897   -3653.6518   -3653.6518 
Loop time of 12.7414 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.781 ns/day, 3.539 hours/ns, 78.484 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.468     | 12.468     | 12.468     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073143   | 0.073143   | 0.073143   |   0.0 |  0.57
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18934    | 0.18934    | 0.18934    |   0.0 |  1.49
Other   |            | 0.01076    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336212 ave 336212 max 336212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336212
Ave neighs/atom = 168.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.149832082855, Press = -1.43698326038463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7938.9099   -7938.9099    -8013.909    -8013.909    290.25433    290.25433    24493.897    24493.897   -3653.6518   -3653.6518 
   14000   -7936.9363   -7936.9363   -8012.9469   -8012.9469    294.16867    294.16867     24463.82     24463.82   -577.99649   -577.99649 
Loop time of 12.1079 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.136 ns/day, 3.363 hours/ns, 82.591 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.918     | 11.918     | 11.918     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047833   | 0.047833   | 0.047833   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1311     | 0.1311     | 0.1311     |   0.0 |  1.08
Other   |            | 0.01106    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336194 ave 336194 max 336194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336194
Ave neighs/atom = 168.097
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.241703949538, Press = 3.26532969366425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7936.9363   -7936.9363   -8012.9469   -8012.9469    294.16867    294.16867     24463.82     24463.82   -577.99649   -577.99649 
   15000   -7933.5254   -7933.5254   -8011.4388   -8011.4388    301.53318    301.53318    24458.358    24458.358    1301.3067    1301.3067 
Loop time of 12.8343 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.732 ns/day, 3.565 hours/ns, 77.916 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    | 12.61      | 12.61      | 12.61      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040081   | 0.040081   | 0.040081   |   0.0 |  0.31
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17297    | 0.17297    | 0.17297    |   0.0 |  1.35
Other   |            | 0.01138    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336254 ave 336254 max 336254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336254
Ave neighs/atom = 168.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.397627619398, Press = 1.36929613231849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7933.5254   -7933.5254   -8011.4388   -8011.4388    301.53318    301.53318    24458.358    24458.358    1301.3067    1301.3067 
   16000   -7938.2815   -7938.2815   -8013.5589   -8013.5589    291.33139    291.33139    24427.053    24427.053    3127.5116    3127.5116 
Loop time of 11.3396 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.619 ns/day, 3.150 hours/ns, 88.186 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.129     | 11.129     | 11.129     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047119   | 0.047119   | 0.047119   |   0.0 |  0.42
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13739    | 0.13739    | 0.13739    |   0.0 |  1.21
Other   |            | 0.02628    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336314 ave 336314 max 336314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336314
Ave neighs/atom = 168.157
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.64282196794, Press = -1.23025792846021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7938.2815   -7938.2815   -8013.5589   -8013.5589    291.33139    291.33139    24427.053    24427.053    3127.5116    3127.5116 
   17000   -7933.8475   -7933.8475   -8010.8429   -8010.8429    297.98012    297.98012    24523.512    24523.512   -4313.6629   -4313.6629 
Loop time of 11.6286 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.430 ns/day, 3.230 hours/ns, 85.995 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    | 11.405     | 11.405     | 11.405     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054536   | 0.054536   | 0.054536   |   0.0 |  0.47
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.15816    | 0.15816    | 0.15816    |   0.0 |  1.36
Other   |            | 0.01092    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336296 ave 336296 max 336296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336296
Ave neighs/atom = 168.148
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.875112357791, Press = -4.7391475959689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7933.8475   -7933.8475   -8010.8429   -8010.8429    297.98012    297.98012    24523.512    24523.512   -4313.6629   -4313.6629 
   18000   -7935.2184   -7935.2184   -8013.1953   -8013.1953     301.7789     301.7789     24485.18     24485.18   -1965.5635   -1965.5635 
Loop time of 12.2765 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.038 ns/day, 3.410 hours/ns, 81.456 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.077     | 12.077     | 12.077     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073772   | 0.073772   | 0.073772   |   0.0 |  0.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11357    | 0.11357    | 0.11357    |   0.0 |  0.93
Other   |            | 0.01174    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336230 ave 336230 max 336230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336230
Ave neighs/atom = 168.115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.868410183642, Press = -5.6517274307904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7935.2184   -7935.2184   -8013.1953   -8013.1953     301.7789     301.7789     24485.18     24485.18   -1965.5635   -1965.5635 
   19000     -7938.57     -7938.57   -8014.1109   -8014.1109    292.35118    292.35118     24454.54     24454.54   -221.80982   -221.80982 
Loop time of 12.1991 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.082 ns/day, 3.389 hours/ns, 81.973 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.993     | 11.993     | 11.993     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043869   | 0.043869   | 0.043869   |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15139    | 0.15139    | 0.15139    |   0.0 |  1.24
Other   |            | 0.01101    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336238 ave 336238 max 336238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336238
Ave neighs/atom = 168.119
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.969017944842, Press = 2.19792996790165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000     -7938.57     -7938.57   -8014.1109   -8014.1109    292.35118    292.35118     24454.54     24454.54   -221.80982   -221.80982 
   20000   -7935.5277   -7935.5277   -8012.2461   -8012.2461    296.90824    296.90824    24482.428    24482.428   -1949.5539   -1949.5539 
Loop time of 12.2039 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.080 ns/day, 3.390 hours/ns, 81.941 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    | 11.992     | 11.992     | 11.992     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049102   | 0.049102   | 0.049102   |   0.0 |  0.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13926    | 0.13926    | 0.13926    |   0.0 |  1.14
Other   |            | 0.02393    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336248 ave 336248 max 336248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336248
Ave neighs/atom = 168.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
24465.8168915858

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0