forked from lijiext/lammps
add diskfree check to fix halt
This commit is contained in:
Axel Kohlmeyer
parent
072ce8947b
commit
69a206f720
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@ -14,23 +14,25 @@ Syntax
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* halt = style name of this fix command
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* N = check halt condition every N steps
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* attribute = *bondmax* or *tlimit* or v\_name
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* attribute = *bondmax* or *tlimit* or *diskfree* or *v\_name*
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.. parsed-literal::
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bondmax = length of longest bond in the system
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tlimit = elapsed CPU time
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bondmax = length of longest bond in the system (in length units)
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tlimit = elapsed CPU time (in seconds)
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diskfree = free disk space (in megabytes)
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v_name = name of :doc:`equal-style variable <variable>`
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* operator = "<" or "<=" or ">" or ">=" or "==" or "!=" or "\|\^"
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* avalue = numeric value to compare attribute to
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* zero or more keyword/value pairs may be appended
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* keyword = *error* or *message*
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* keyword = *error* or *message* or *path*
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.. parsed-literal::
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*error* value = *hard* or *soft* or *continue*
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*message* value = *yes* or *no*
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*path* value = path to check for free space (may be in quotes)
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@ -38,25 +40,26 @@ Examples
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""""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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fix 10 all halt 1 bondmax > 1.5
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fix 10 all print 10 v_myCheck != 0 error soft
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fix 10 all halt 10 v_myCheck != 0 error soft
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fix 10 all halt 100 diskfree < 100000.0 path "dump storage/."
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Description
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"""""""""""
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Check a condition every N steps during a simulation run. N must be >=
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1. If the condition is met, exit the run immediately. In this
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context a "run" can be dynamics or minimization iterations, as
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specified by the :doc:`run <run>` or :doc:`minimize <minimize>` command.
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Check a condition every N steps during a simulation run. N must be >=1.
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If the condition is met, exit the run. In this context a "run" can be
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dynamics or minimization iterations, as specified by the :doc:`run
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<run>` or :doc:`minimize <minimize>` command.
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The specified group-ID is ignored by this fix.
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The specified *attribute* can be one of the options listed above,
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namely *bondmax* or *tlimit*\ , or an :doc:`equal-style variable <variable>` referenced as *v\_name*, where "name" is the
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name of a variable that has been defined previously in the input
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script.
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The specified *attribute* can be one of the options listed above, namely
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*bondmax*, *tlimit*\ , *diskfree*\ , or an :doc:`equal-style variable
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<variable>` referenced as *v\_name*, where "name" is the name of a
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variable that has been defined previously in the input script.
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The *bondmax* attribute will loop over all bonds in the system,
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compute their current lengths, and set *attribute* to the longest bond
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@ -80,6 +83,14 @@ a run is performing 1000s of timesteps/sec, the overhead for syncing
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the timer frequently across a large number of processors may be
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non-negligible.
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The *diskfree* attribute will check for available disk space (in
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megabytes) on supported operating systems. By default it will
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check the file system of the current working directory. This
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can be changed with the optional *path* keyword, which will take
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the path to a file or folder on the file system to be checked
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as argument. This path must be given with single or double quotes,
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if it contains blanks or other special characters (like \$).
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Equal-style variables evaluate to a numeric value. See the
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:doc:`variable <variable>` command for a description. They calculate
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formulas which can involve mathematical operations, atom properties,
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@ -91,7 +102,7 @@ following "bondmax" variable will calculate the same quantity as the
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hstyle = bondmax option.
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.. parsed-literal::
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.. code-block:: LAMMPS
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compute bdist all bond/local dist
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compute bmax all reduce max c_bdist
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@ -100,7 +111,7 @@ hstyle = bondmax option.
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Thus these two versions of a fix halt command will do the same thing:
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.. parsed-literal::
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.. code-block:: LAMMPS
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fix 10 all halt 1 bondmax > 1.5
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fix 10 all halt 1 v_bondmax > 1.5
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@ -156,7 +167,7 @@ the :doc:`run <run>` command.
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Restrictions
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""""""""""""
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none
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The *diskfree* attribute is currently only supported on Linux.
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Related commands
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""""""""""""""""
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@ -166,4 +177,4 @@ Related commands
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Default
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"""""""
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The option defaults are error = hard and message = yes.
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The option defaults are error = hard, message = yes, and path = ".".
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@ -29,7 +29,7 @@
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum{BONDMAX,TLIMIT,VARIABLE};
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enum{BONDMAX,TLIMIT,DISKFREE,VARIABLE};
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enum{LT,LE,GT,GE,EQ,NEQ,XOR};
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enum{HARD,SOFT,CONTINUE};
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enum{NOMSG,YESMSG};
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@ -37,7 +37,7 @@ enum{NOMSG,YESMSG};
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/* ---------------------------------------------------------------------- */
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FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg), idvar(NULL)
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Fix(lmp, narg, arg), idvar(NULL), dlimit_path(NULL)
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{
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if (narg < 7) error->all(FLERR,"Illegal fix halt command");
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nevery = force->inumeric(FLERR,arg[3]);
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@ -46,37 +46,45 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
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// comparison args
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idvar = NULL;
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int iarg = 4;
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if (strcmp(arg[4],"tlimit") == 0) attribute = TLIMIT;
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else if (strcmp(arg[4],"bondmax") == 0) attribute = BONDMAX;
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else if (strncmp(arg[4],"v_",2) == 0) {
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if (strcmp(arg[iarg],"tlimit") == 0) {
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attribute = TLIMIT;
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} else if (strcmp(arg[iarg],"diskfree") == 0) {
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attribute = DISKFREE;
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dlimit_path = new char[2];
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strcpy(dlimit_path,".");
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} else if (strcmp(arg[iarg],"bondmax") == 0) {
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attribute = BONDMAX;
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} else if (strncmp(arg[iarg],"v_",2) == 0) {
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attribute = VARIABLE;
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int n = strlen(arg[4]);
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int n = strlen(arg[iarg]);
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idvar = new char[n];
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strcpy(idvar,&arg[4][2]);
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strcpy(idvar,&arg[iarg][2]);
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ivar = input->variable->find(idvar);
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if (ivar < 0) error->all(FLERR,"Could not find fix halt variable name");
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if (input->variable->equalstyle(ivar) == 0)
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error->all(FLERR,"Fix halt variable is not equal-style variable");
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} else error->all(FLERR,"Invalid fix halt attribute");
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if (strcmp(arg[5],"<") == 0) operation = LT;
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else if (strcmp(arg[5],"<=") == 0) operation = LE;
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else if (strcmp(arg[5],">") == 0) operation = GT;
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else if (strcmp(arg[5],">=") == 0) operation = GE;
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else if (strcmp(arg[5],"==") == 0) operation = EQ;
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else if (strcmp(arg[5],"!=") == 0) operation = NEQ;
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else if (strcmp(arg[5],"|^") == 0) operation = XOR;
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++iarg;
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if (strcmp(arg[iarg],"<") == 0) operation = LT;
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else if (strcmp(arg[iarg],"<=") == 0) operation = LE;
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else if (strcmp(arg[iarg],">") == 0) operation = GT;
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else if (strcmp(arg[iarg],">=") == 0) operation = GE;
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else if (strcmp(arg[iarg],"==") == 0) operation = EQ;
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else if (strcmp(arg[iarg],"!=") == 0) operation = NEQ;
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else if (strcmp(arg[iarg],"|^") == 0) operation = XOR;
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else error->all(FLERR,"Invalid fix halt operator");
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value = force->numeric(FLERR,arg[6]);
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++iarg;
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value = force->numeric(FLERR,arg[iarg]);
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// parse optional args
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eflag = SOFT;
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msgflag = YESMSG;
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int iarg = 7;
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++iarg;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"error") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");
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@ -91,6 +99,19 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
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else if (strcmp(arg[iarg+1],"yes") == 0) msgflag = YESMSG;
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else error->all(FLERR,"Illegal fix halt command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"path") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix halt command");
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++iarg;
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int len = strlen(arg[iarg])+1;
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delete[] dlimit_path;
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dlimit_path = new char[len];
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// strip off quotes, if present
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if ( ((arg[iarg][0] == '"') || (arg[iarg][0] == '\''))
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&& (arg[iarg][0] == arg[iarg][len-2]) ) {
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strcpy(dlimit_path,&arg[iarg][1]);
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dlimit_path[len-3] = '\0';
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} else strcpy(dlimit_path,arg[iarg]);
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++iarg;
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} else error->all(FLERR,"Illegal fix halt command");
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}
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@ -109,6 +130,7 @@ FixHalt::FixHalt(LAMMPS *lmp, int narg, char **arg) :
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FixHalt::~FixHalt()
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{
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delete [] idvar;
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delete [] dlimit_path;
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}
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/* ---------------------------------------------------------------------- */
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@ -140,6 +162,13 @@ void FixHalt::init()
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nextstep = (update->ntimestep/nevery)*nevery + nevery;
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thisstep = -1;
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tratio = 0.5;
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// check if disk limit is supported
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if (attribute == DISKFREE) {
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if (diskfree() < 0.0)
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error->all(FLERR,"Disk limit not supported by OS or illegal path");
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}
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}
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/* ---------------------------------------------------------------------- */
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@ -162,6 +191,8 @@ void FixHalt::end_of_step()
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if (attribute == TLIMIT) {
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if (update->ntimestep != nextstep) return;
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attvalue = tlimit();
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} else if (attribute == DISKFREE) {
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attvalue = diskfree();
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} else if (attribute == BONDMAX) {
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attvalue = bondmax();
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} else {
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@ -194,7 +225,8 @@ void FixHalt::end_of_step()
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// print message with ID of fix halt in case multiple instances
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char str[128];
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sprintf(str,"Fix halt %s condition met on step " BIGINT_FORMAT " with value %g",
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sprintf(str,"Fix halt condition for fix-id %s met on step "
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BIGINT_FORMAT " with value %g",
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id, update->ntimestep, attvalue);
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if (eflag == HARD) {
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@ -270,3 +302,31 @@ double FixHalt::tlimit()
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return cpu;
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}
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/* ----------------------------------------------------------------------
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determine available disk space, if supported. Return -1 if not.
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------------------------------------------------------------------------- */
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#if defined(__linux)
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#include <sys/statvfs.h>
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#endif
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double FixHalt::diskfree()
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{
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#if defined(__linux)
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struct statvfs fs;
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double disk_free = -1.0;
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if (dlimit_path) {
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disk_free = 1.0e100;
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int rv = statvfs(dlimit_path,&fs);
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if (rv == 0)
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disk_free = fs.f_bavail*fs.f_bsize/1048576.0;
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else
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disk_free = -1.0;
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MPI_Bcast(&disk_free,1,MPI_DOUBLE,0,world);
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}
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return disk_free;
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#else
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return -1.0;
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#endif
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}
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@ -39,9 +39,11 @@ class FixHalt : public Fix {
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bigint nextstep,thisstep;
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double value,tratio;
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char *idvar;
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char *dlimit_path;
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double bondmax();
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double tlimit();
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double diskfree();
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};
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}
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@ -59,26 +61,26 @@ command-line option when running LAMMPS to see the offending line.
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E: Could not find fix halt variable name
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UNDOCUMENTED
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Self-explanatory.
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E: Fix halt variable is not equal-style variable
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UNDOCUMENTED
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Self-explanatory.
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E: Invalid fix halt attribute
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UNDOCUMENTED
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Self-explanatory.
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E: Invalid fix halt operator
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UNDOCUMENTED
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Self-explanatory.
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E: Fix halt %s condition met on step %ld with value %g
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E: Disk limit not supported by OS or illegal path
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UNDOCUMENTED
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Self-explanatory.
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U: Cannot open fix print file %s
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W: Fix halt condition for fix-id %s met on step %ld with value %g
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The output file generated by the fix print command cannot be opened
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Self explanatory.
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*/
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