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Merge branch 'master' into lammps-icms

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Resolved Conflicts:
	src/MAKE/Makefile.openmpi
	src/min_linesearch.cpp
This commit is contained in:
Axel Kohlmeyer
2013-01-09 07:09:35 -05:00
parent 21ba48544f 5d0835345b
commit 427161ef56
118 changed files with 10063 additions and 2347 deletions
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16
src/thermo.cpp
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@ -56,6 +56,7 @@ using namespace MathConst;
// cella, cellb, cellc, cellalpha, cellbeta, cellgamma
// customize a new thermo style by adding a DEFINE to this list
// also insure allocation of line string is correct in constructor
#define ONE "step temp epair emol etotal press"
#define MULTI "etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press"
@ -69,7 +70,6 @@ enum{SCALAR,VECTOR,ARRAY};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define MAXLINE 32768 // make this 4x longer than Input::MAXLINE
#define DELTA 8
/* ---------------------------------------------------------------------- */
@ -94,17 +94,24 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
// set style and corresponding lineflag
// custom style builds its own line of keywords
// customize a new thermo style by adding to if statement
line = new char[MAXLINE];
// allocate line string used for 3 tasks
// concat of custom style args
// one-time thermo output of header line
// each line of numeric thermo output
// 256 = extra for ONE or MULTI string or multi formatting
// 64 = max per-arg chars in header or numeric output
if (strcmp(style,"one") == 0) {
line = new char[256+6*64];
strcpy(line,ONE);
} else if (strcmp(style,"multi") == 0) {
line = new char[256+12*64];
strcpy(line,MULTI);
lineflag = MULTILINE;
} else if (strcmp(style,"custom") == 0) {
if (narg == 1) error->all(FLERR,"Illegal thermo style custom command");
line = new char[256+narg*64];
line[0] = '\0';
for (int iarg = 1; iarg < narg; iarg++) {
strcat(line,arg[iarg]);
@ -339,9 +346,6 @@ void Thermo::compute(int flag)
}
}
// kludge for RedStorm timing issue
// if (ntimestep == 100) return;
// print line to screen and logfile
if (me == 0) {