Unverified Commit 69a206f7 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add diskfree check to fix halt

parent 072ce894

doc/src/fix_halt.rst

+29 −18
Original line number Diff line number Diff line
@@ -14,23 +14,25 @@ Syntax 
* ID, group-ID are documented in :doc:`fix <fix>` command

* halt = style name of this fix command

* N = check halt condition every N steps

* attribute = *bondmax* or *tlimit* or v\_name

* attribute = *bondmax* or *tlimit* or *diskfree* or *v\_name*

  

  .. parsed-literal::

  

       bondmax = length of longest bond in the system

       tlimit = elapsed CPU time

       bondmax = length of longest bond in the system (in length units)

       tlimit = elapsed CPU time (in seconds)

       diskfree = free disk space (in megabytes)

       v_name = name of :doc:`equal-style variable <variable>`



* operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "\|\^"

* avalue = numeric value to compare attribute to

* zero or more keyword/value pairs may be appended

* keyword = *error* or *message*

* keyword = *error* or *message* or *path*

  

  .. parsed-literal::

  

       *error* value = *hard* or *soft* or *continue*

       *message* value = *yes* or *no*

       *path* value = path to check for free space (may be in quotes)
@@ -38,25 +40,26 @@ Examples 
""""""""





.. parsed-literal::

.. code-block:: LAMMPS



   fix 10 all halt 1 bondmax > 1.5

   fix 10 all print 10 v_myCheck != 0 error soft

   fix 10 all halt 10 v_myCheck != 0 error soft

   fix 10 all halt 100 diskfree < 100000.0 path "dump storage/."



Description

"""""""""""



Check a condition every N steps during a simulation run.  N must be >=

1.  If the condition is met, exit the run immediately.  In this

context a "run" can be dynamics or minimization iterations, as

specified by the :doc:`run <run>` or :doc:`minimize <minimize>` command.

Check a condition every N steps during a simulation run.  N must be >=1.

If the condition is met, exit the run.  In this context a "run" can be

dynamics or minimization iterations, as specified by the :doc:`run

<run>` or :doc:`minimize <minimize>` command.



The specified group-ID is ignored by this fix.



The specified *attribute* can be one of the options listed above,

namely *bondmax* or *tlimit*\ , or an :doc:`equal-style variable <variable>` referenced as *v\_name*, where "name" is the

name of a variable that has been defined previously in the input

script.

The specified *attribute* can be one of the options listed above, namely

*bondmax*, *tlimit*\ , *diskfree*\ , or an :doc:`equal-style variable

<variable>` referenced as *v\_name*, where "name" is the name of a

variable that has been defined previously in the input script.



The *bondmax* attribute will loop over all bonds in the system,

compute their current lengths, and set *attribute* to the longest bond
@@ -80,6 +83,14 @@ a run is performing 1000s of timesteps/sec, the overhead for syncing 
the timer frequently across a large number of processors may be

non-negligible.



The *diskfree* attribute will check for available disk space (in

megabytes) on supported operating systems. By default it will

check the file system of the current working directory.  This

can be changed with the optional *path* keyword, which will take

the path to a file or folder on the file system to be checked

as argument.  This path must be given with single or double quotes,

if it contains blanks or other special characters (like \$).



Equal-style variables evaluate to a numeric value.  See the

:doc:`variable <variable>` command for a description.  They calculate

formulas which can involve mathematical operations, atom properties,
@@ -91,7 +102,7 @@ following "bondmax" variable will calculate the same quantity as the 
hstyle = bondmax option.





.. parsed-literal::

.. code-block:: LAMMPS



   compute         bdist all bond/local dist

   compute         bmax all reduce max c_bdist
@@ -100,7 +111,7 @@ hstyle = bondmax option. 
Thus these two versions of a fix halt command will do the same thing:





.. parsed-literal::

.. code-block:: LAMMPS



   fix 10 all halt 1 bondmax > 1.5

   fix 10 all halt 1 v_bondmax > 1.5
@@ -156,7 +167,7 @@ the :doc:`run <run>` command. 


Restrictions

""""""""""""

 none

The *diskfree* attribute is currently only supported on Linux.



Related commands

""""""""""""""""
@@ -166,4 +177,4 @@ Related commands 
Default

"""""""



The option defaults are error = hard and message = yes.
 
The option defaults are error = hard, message = yes, and path = ".".

src/fix_halt.cpp

+80 −20
Original line number Diff line number Diff line
@@ -29,7 +29,7 @@ 
using namespace LAMMPS_NS;

using namespace FixConst;



enum{BONDMAX,TLIMIT,VARIABLE};

enum{BONDMAX,TLIMIT,DISKFREE,VARIABLE};

enum{LT,LE,GT,GE,EQ,NEQ,XOR};

enum{HARD,SOFT,CONTINUE};

enum{NOMSG,YESMSG};
@@ -37,7 +37,7 @@ enum{NOMSG,YESMSG}; 
/* ---------------------------------------------------------------------- */



FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :

  Fix(lmp, narg, arg), idvar(NULL)

  Fix(lmp, narg, arg), idvar(NULL), dlimit_path(NULL)

{

  if (narg < 7) error->all(FLERR,"Illegal fix halt command");

  nevery = force->inumeric(FLERR,arg[3]);
@@ -46,37 +46,45 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : 
  // comparison args



  idvar = NULL;



  if (strcmp(arg[4],"tlimit") == 0) attribute = TLIMIT;

  else if (strcmp(arg[4],"bondmax") == 0) attribute = BONDMAX;

  else if (strncmp(arg[4],"v_",2) == 0) {

  int iarg = 4;



  if (strcmp(arg[iarg],"tlimit") == 0) {

    attribute = TLIMIT;

  } else if (strcmp(arg[iarg],"diskfree") == 0) {

    attribute = DISKFREE;

    dlimit_path = new char[2];

    strcpy(dlimit_path,".");

  } else if (strcmp(arg[iarg],"bondmax") == 0) {

    attribute = BONDMAX;

  } else if (strncmp(arg[iarg],"v_",2) == 0) {

    attribute = VARIABLE;

    int n = strlen(arg[4]);

    int n = strlen(arg[iarg]);

    idvar = new char[n];

    strcpy(idvar,&arg[4][2]);

    strcpy(idvar,&arg[iarg][2]);

    ivar = input->variable->find(idvar);

    if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name");

    if (input->variable->equalstyle(ivar) == 0)

      error->all(FLERR,"Fix halt variable is not equal-style variable");

  } else error->all(FLERR,"Invalid fix halt attribute");



  if (strcmp(arg[5],"<") == 0) operation = LT;

  else if (strcmp(arg[5],"<=") == 0) operation = LE;

  else if (strcmp(arg[5],">") == 0) operation = GT;

  else if (strcmp(arg[5],">=") == 0) operation = GE;

  else if (strcmp(arg[5],"==") == 0) operation = EQ;

  else if (strcmp(arg[5],"!=") == 0) operation = NEQ;

  else if (strcmp(arg[5],"|^") == 0) operation = XOR;

  ++iarg;

  if (strcmp(arg[iarg],"<") == 0) operation = LT;

  else if (strcmp(arg[iarg],"<=") == 0) operation = LE;

  else if (strcmp(arg[iarg],">") == 0) operation = GT;

  else if (strcmp(arg[iarg],">=") == 0) operation = GE;

  else if (strcmp(arg[iarg],"==") == 0) operation = EQ;

  else if (strcmp(arg[iarg],"!=") == 0) operation = NEQ;

  else if (strcmp(arg[iarg],"|^") == 0) operation = XOR;

  else error->all(FLERR,"Invalid fix halt operator");



  value = force->numeric(FLERR,arg[6]);

  ++iarg;

  value = force->numeric(FLERR,arg[iarg]);



  // parse optional args



  eflag = SOFT;

  msgflag = YESMSG;



  int iarg = 7;

  ++iarg;

  while (iarg < narg) {

    if (strcmp(arg[iarg],"error") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");
@@ -91,6 +99,19 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : 
      else if (strcmp(arg[iarg+1],"yes") == 0) msgflag = YESMSG;

      else error->all(FLERR,"Illegal fix halt command");

      iarg += 2;

    } else if (strcmp(arg[iarg],"path") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");

      ++iarg;

      int len = strlen(arg[iarg])+1;

      delete[] dlimit_path;

      dlimit_path = new char[len];

      // strip off quotes, if present

      if ( ((arg[iarg][0] == '"') || (arg[iarg][0] == '\''))

           && (arg[iarg][0] == arg[iarg][len-2]) ) {

        strcpy(dlimit_path,&arg[iarg][1]);

        dlimit_path[len-3] = '\0';

      } else strcpy(dlimit_path,arg[iarg]);

      ++iarg;

    } else error->all(FLERR,"Illegal fix halt command");

  }
@@ -109,6 +130,7 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) : 
FixHalt::~FixHalt()

{

  delete [] idvar;

  delete [] dlimit_path;

}



/* ---------------------------------------------------------------------- */
@@ -140,6 +162,13 @@ void FixHalt::init() 
  nextstep = (update->ntimestep/nevery)*nevery + nevery;

  thisstep = -1;

  tratio = 0.5;



  // check if disk limit is supported



  if (attribute == DISKFREE) {

    if (diskfree() < 0.0)

      error->all(FLERR,"Disk limit not supported by OS or illegal path");

  }

}



/* ---------------------------------------------------------------------- */
@@ -162,6 +191,8 @@ void FixHalt::end_of_step() 
  if (attribute == TLIMIT) {

    if (update->ntimestep != nextstep) return;

    attvalue = tlimit();

  } else if (attribute == DISKFREE) {

    attvalue = diskfree();

  } else if (attribute == BONDMAX) {

    attvalue = bondmax();

  } else {
@@ -194,7 +225,8 @@ void FixHalt::end_of_step() 
  // print message with ID of fix halt in case multiple instances



  char str[128];

  sprintf(str,"Fix halt %s condition met on step " BIGINT_FORMAT " with value %g",

  sprintf(str,"Fix halt condition for fix-id %s met on step "

          BIGINT_FORMAT " with value %g",

          id, update->ntimestep, attvalue);



  if (eflag == HARD) {
@@ -270,3 +302,31 @@ double FixHalt::tlimit() 


  return cpu;

}



/* ----------------------------------------------------------------------

   determine available disk space, if supported. Return -1 if not.

------------------------------------------------------------------------- */

#if defined(__linux)

#include <sys/statvfs.h>

#endif

double FixHalt::diskfree()

{

#if defined(__linux)

  struct statvfs fs;

  double disk_free = -1.0;



  if (dlimit_path) {

    disk_free = 1.0e100;

    int rv = statvfs(dlimit_path,&fs);

    if (rv == 0)

      disk_free = fs.f_bavail*fs.f_bsize/1048576.0;

    else

      disk_free = -1.0;

    

    MPI_Bcast(&disk_free,1,MPI_DOUBLE,0,world);

  }

  return disk_free;

#else

  return -1.0;

#endif

}

src/fix_halt.h

+10 −8
Original line number Diff line number Diff line
@@ -39,9 +39,11 @@ class FixHalt : public Fix { 
  bigint nextstep,thisstep;

  double value,tratio;

  char *idvar;

  char *dlimit_path;



  double bondmax();

  double tlimit();

  double diskfree();

};



}
@@ -59,26 +61,26 @@ command-line option when running LAMMPS to see the offending line. 


E: Could not find fix halt variable name



UNDOCUMENTED

Self-explanatory.



E: Fix halt variable is not equal-style variable



UNDOCUMENTED

Self-explanatory.



E: Invalid fix halt attribute



UNDOCUMENTED

Self-explanatory.



E: Invalid fix halt operator



UNDOCUMENTED

Self-explanatory.



E: Fix halt %s condition met on step %ld with value %g

E: Disk limit not supported by OS or illegal path



UNDOCUMENTED

Self-explanatory.



U: Cannot open fix print file %s

W: Fix halt condition for fix-id %s met on step %ld with value %g



The output file generated by the fix print command cannot be opened

Self explanatory.



*/

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