git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -36,6 +36,7 @@ dihedral_style quadratic, Loukas Peristeras, loukas.peristeras at scienomics.com
|
|||||||
dihedral_style table, Andrew Jewett, jewett.aij@gmail.com, 10 Jan 12
|
dihedral_style table, Andrew Jewett, jewett.aij@gmail.com, 10 Jan 12
|
||||||
fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
|
fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
|
||||||
fix ave/spatial/sphere, Niall Jackson (Imperial College), niall.jackson at gmail.com, 18 Nov 14
|
fix ave/spatial/sphere, Niall Jackson (Imperial College), niall.jackson at gmail.com, 18 Nov 14
|
||||||
|
fix ave/correlate/long, Jorge Ramirez (UPM Madrid), jorge.ramirez at upm.es, 21 Oct 2015
|
||||||
fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
|
fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
|
||||||
fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
|
fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
|
||||||
fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
|
fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
|
||||||
|
|||||||
785
src/USER-MISC/fix_ave_correlate_long.cpp
Normal file
785
src/USER-MISC/fix_ave_correlate_long.cpp
Normal file
@ -0,0 +1,785 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Scalar Correlator f(tau)=<A(t)A(t+tau)> and
|
||||||
|
Cross-correlator f(tau)=<A(t)B(t+tau)>
|
||||||
|
Structure and syntax of fix inspired by fix_ave_correlate
|
||||||
|
J. Chem. Phys. 133, 154103 (2010)
|
||||||
|
Contributing authors:
|
||||||
|
Jorge Ramirez (jorge.ramirez@upm.es, Universidad Politecnica de Madrid),
|
||||||
|
Alexei Likhtman (University of Reading)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include "math.h"
|
||||||
|
#include "stdlib.h"
|
||||||
|
#include "string.h"
|
||||||
|
#include "unistd.h"
|
||||||
|
#include "fix_ave_correlate_long.h"
|
||||||
|
#include "update.h"
|
||||||
|
#include "modify.h"
|
||||||
|
#include "compute.h"
|
||||||
|
#include "input.h"
|
||||||
|
#include "variable.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
using namespace FixConst;
|
||||||
|
|
||||||
|
enum{COMPUTE,FIX,VARIABLE};
|
||||||
|
enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
|
||||||
|
|
||||||
|
#define INVOKED_SCALAR 1
|
||||||
|
#define INVOKED_VECTOR 2
|
||||||
|
#define INVOKED_ARRAY 4
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixAveCorrelateLong::FixAveCorrelateLong(LAMMPS * lmp, int narg, char **arg):
|
||||||
|
Fix (lmp, narg, arg)
|
||||||
|
{
|
||||||
|
// At least nevery nfrez and one value are needed
|
||||||
|
if (narg < 6) error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
|
||||||
|
MPI_Comm_rank(world,&me);
|
||||||
|
|
||||||
|
nevery = force->inumeric(FLERR,arg[3]);
|
||||||
|
nfreq = force->inumeric(FLERR,arg[4]);
|
||||||
|
|
||||||
|
restart_global = 1;
|
||||||
|
global_freq = nfreq;
|
||||||
|
|
||||||
|
// parse values until one isn't recognized
|
||||||
|
|
||||||
|
which = new int[narg-5];
|
||||||
|
argindex = new int[narg-5];
|
||||||
|
ids = new char*[narg-5];
|
||||||
|
value2index = new int[narg-5];
|
||||||
|
nvalues = 0;
|
||||||
|
|
||||||
|
int iarg = 5;
|
||||||
|
while (iarg < narg) {
|
||||||
|
if (strncmp(arg[iarg],"c_",2) == 0 ||
|
||||||
|
strncmp(arg[iarg],"f_",2) == 0 ||
|
||||||
|
strncmp(arg[iarg],"v_",2) == 0) {
|
||||||
|
if (arg[iarg][0] == 'c') which[nvalues] = COMPUTE;
|
||||||
|
else if (arg[iarg][0] == 'f') which[nvalues] = FIX;
|
||||||
|
else if (arg[iarg][0] == 'v') which[nvalues] = VARIABLE;
|
||||||
|
|
||||||
|
int n = strlen(arg[iarg]);
|
||||||
|
char *suffix = new char[n];
|
||||||
|
strcpy(suffix,&arg[iarg][2]);
|
||||||
|
|
||||||
|
char *ptr = strchr(suffix,'[');
|
||||||
|
if (ptr) {
|
||||||
|
if (suffix[strlen(suffix)-1] != ']')
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
argindex[nvalues] = atoi(ptr+1);
|
||||||
|
*ptr = '\0';
|
||||||
|
} else argindex[nvalues] = 0;
|
||||||
|
|
||||||
|
n = strlen(suffix) + 1;
|
||||||
|
ids[nvalues] = new char[n];
|
||||||
|
strcpy(ids[nvalues],suffix);
|
||||||
|
delete [] suffix;
|
||||||
|
|
||||||
|
nvalues++;
|
||||||
|
iarg++;
|
||||||
|
} else break;
|
||||||
|
}
|
||||||
|
|
||||||
|
// optional args
|
||||||
|
|
||||||
|
type = AUTO;
|
||||||
|
startstep = 0;
|
||||||
|
fp = NULL;
|
||||||
|
overwrite = 0;
|
||||||
|
numcorrelators=20;
|
||||||
|
p = 16;
|
||||||
|
m = 2;
|
||||||
|
char *title1 = NULL;
|
||||||
|
char *title2 = NULL;
|
||||||
|
|
||||||
|
while (iarg < narg) {
|
||||||
|
if (strcmp(arg[iarg],"type") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
if (strcmp(arg[iarg+1],"auto") == 0) type = AUTO;
|
||||||
|
else if (strcmp(arg[iarg+1],"upper") == 0) type = UPPER;
|
||||||
|
else if (strcmp(arg[iarg+1],"lower") == 0) type = LOWER;
|
||||||
|
else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER;
|
||||||
|
else if (strcmp(arg[iarg+1],"auto/lower") == 0) type = AUTOLOWER;
|
||||||
|
else if (strcmp(arg[iarg+1],"full") == 0) type = FULL;
|
||||||
|
else error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"start") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
startstep = force->inumeric(FLERR,arg[iarg+1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"ncorr") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
numcorrelators = force->inumeric(FLERR,arg[iarg+1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"p") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
p = force->inumeric(FLERR,arg[iarg+1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"m") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
m = force->inumeric(FLERR,arg[iarg+1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"file") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
if (me == 0) {
|
||||||
|
fp = fopen(arg[iarg+1],"w");
|
||||||
|
if (fp == NULL) {
|
||||||
|
char str[128];
|
||||||
|
sprintf(str,"Cannot open fix ave/correlate/long file %s",arg[iarg+1]);
|
||||||
|
error->one(FLERR,str);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"overwrite") == 0) {
|
||||||
|
overwrite = 1;
|
||||||
|
iarg += 1;
|
||||||
|
} else if (strcmp(arg[iarg],"title1") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
delete [] title1;
|
||||||
|
int n = strlen(arg[iarg+1]) + 1;
|
||||||
|
title1 = new char[n];
|
||||||
|
strcpy(title1,arg[iarg+1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"title2") == 0) {
|
||||||
|
if (iarg+2 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
delete [] title2;
|
||||||
|
int n = strlen(arg[iarg+1]) + 1;
|
||||||
|
title2 = new char[n];
|
||||||
|
strcpy(title2,arg[iarg+1]);
|
||||||
|
iarg += 2;
|
||||||
|
} else error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
}
|
||||||
|
|
||||||
|
if (p % m != 0) error->all(FLERR,"fix_correlator: p mod m must be 0");
|
||||||
|
dmin = p/m;
|
||||||
|
length = numcorrelators*p;
|
||||||
|
npcorr = 0;
|
||||||
|
kmax = 0;
|
||||||
|
|
||||||
|
// setup and error check
|
||||||
|
// for fix inputs, check that fix frequency is acceptable
|
||||||
|
|
||||||
|
if (nevery <= 0 || nfreq <= 0)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
if (nfreq % nevery)
|
||||||
|
error->all(FLERR,"Illegal fix ave/correlate/long command");
|
||||||
|
|
||||||
|
for (int i = 0; i < nvalues; i++) {
|
||||||
|
if (which[i] == COMPUTE) {
|
||||||
|
int icompute = modify->find_compute(ids[i]);
|
||||||
|
if (icompute < 0)
|
||||||
|
error->all(FLERR,"Compute ID for fix ave/correlate/long does not exist");
|
||||||
|
if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0)
|
||||||
|
error->all(FLERR,
|
||||||
|
"Fix ave/correlate/long compute does not calculate a scalar");
|
||||||
|
if (argindex[i] && modify->compute[icompute]->vector_flag == 0)
|
||||||
|
error->all(FLERR,
|
||||||
|
"Fix ave/correlate/long compute does not calculate a vector");
|
||||||
|
if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector)
|
||||||
|
error->all(FLERR,"Fix ave/correlate/long compute vector "
|
||||||
|
"is accessed out-of-range");
|
||||||
|
|
||||||
|
} else if (which[i] == FIX) {
|
||||||
|
int ifix = modify->find_fix(ids[i]);
|
||||||
|
if (ifix < 0)
|
||||||
|
error->all(FLERR,"Fix ID for fix ave/correlate/long does not exist");
|
||||||
|
if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0)
|
||||||
|
error->all(FLERR,"Fix ave/correlate/long fix does not calculate a scalar");
|
||||||
|
if (argindex[i] && modify->fix[ifix]->vector_flag == 0)
|
||||||
|
error->all(FLERR,"Fix ave/correlate/long fix does not calculate a vector");
|
||||||
|
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector)
|
||||||
|
error->all(FLERR,
|
||||||
|
"Fix ave/correlate/long fix vector is accessed out-of-range");
|
||||||
|
if (nevery % modify->fix[ifix]->global_freq)
|
||||||
|
error->all(FLERR,"Fix for fix ave/correlate/long "
|
||||||
|
"not computed at compatible time");
|
||||||
|
|
||||||
|
} else if (which[i] == VARIABLE) {
|
||||||
|
int ivariable = input->variable->find(ids[i]);
|
||||||
|
if (ivariable < 0)
|
||||||
|
error->all(FLERR,"Variable name for fix ave/correlate/long does not exist");
|
||||||
|
if (input->variable->equalstyle(ivariable) == 0)
|
||||||
|
error->all(FLERR,
|
||||||
|
"Fix ave/correlate/long variable is not equal-style variable");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// npair = # of correlation pairs to calculate
|
||||||
|
if (type == AUTO) npair = nvalues;
|
||||||
|
if (type == UPPER || type == LOWER) npair = nvalues*(nvalues-1)/2;
|
||||||
|
if (type == AUTOUPPER || type == AUTOLOWER) npair = nvalues*(nvalues+1)/2;
|
||||||
|
if (type == FULL) npair = nvalues*nvalues;
|
||||||
|
|
||||||
|
// print file comment lines
|
||||||
|
if (fp && me == 0) {
|
||||||
|
if (title1) fprintf(fp,"%s\n",title1);
|
||||||
|
else fprintf(fp,"# Time-correlated data for fix %s\n",id);
|
||||||
|
if (title2) fprintf(fp,"%s\n",title2);
|
||||||
|
else {
|
||||||
|
fprintf(fp,"# Time");
|
||||||
|
if (type == AUTO)
|
||||||
|
for (int i = 0; i < nvalues; i++)
|
||||||
|
fprintf(fp," %s*%s",arg[5+i],arg[5+i]);
|
||||||
|
else if (type == UPPER)
|
||||||
|
for (int i = 0; i < nvalues; i++)
|
||||||
|
for (int j = i+1; j < nvalues; j++)
|
||||||
|
fprintf(fp," %s*%s",arg[5+i],arg[5+j]);
|
||||||
|
else if (type == LOWER)
|
||||||
|
for (int i = 0; i < nvalues; i++)
|
||||||
|
for (int j = 0; j < i-1; j++)
|
||||||
|
fprintf(fp," %s*%s",arg[5+i],arg[5+j]);
|
||||||
|
else if (type == AUTOUPPER)
|
||||||
|
for (int i = 0; i < nvalues; i++)
|
||||||
|
for (int j = i; j < nvalues; j++)
|
||||||
|
fprintf(fp," %s*%s",arg[5+i],arg[5+j]);
|
||||||
|
else if (type == AUTOLOWER)
|
||||||
|
for (int i = 0; i < nvalues; i++)
|
||||||
|
for (int j = 0; j < i; j++)
|
||||||
|
fprintf(fp," %s*%s",arg[5+i],arg[5+j]);
|
||||||
|
else if (type == FULL)
|
||||||
|
for (int i = 0; i < nvalues; i++)
|
||||||
|
for (int j = 0; j < nvalues; j++)
|
||||||
|
fprintf(fp," %s*%s",arg[5+i],arg[5+j]);
|
||||||
|
fprintf(fp,"\n");
|
||||||
|
}
|
||||||
|
filepos = ftell(fp);
|
||||||
|
}
|
||||||
|
|
||||||
|
delete [] title1;
|
||||||
|
delete [] title2;
|
||||||
|
|
||||||
|
// allocate and initialize memory for calculated values and correlators
|
||||||
|
|
||||||
|
memory->create(values,nvalues,"correlator:values");
|
||||||
|
memory->create(shift,npair,numcorrelators,p,"correlator:shift");
|
||||||
|
memory->create(shift2,npair,numcorrelators,p,"correlator:shift2"); //NOT OPTMAL
|
||||||
|
memory->create(correlation,npair,numcorrelators,p,"correlator:correlation");
|
||||||
|
memory->create(accumulator,npair,numcorrelators,"correlator:accumulator");
|
||||||
|
memory->create(accumulator2,npair,numcorrelators,"correlator:accumulator2"); // NOT OPTIMAL
|
||||||
|
|
||||||
|
memory->create(ncorrelation,numcorrelators,p,"correlator:ncorrelation");
|
||||||
|
memory->create(naccumulator,numcorrelators,"correlator:naccumulator");
|
||||||
|
memory->create(insertindex,numcorrelators,"correlator:insertindex");
|
||||||
|
memory->create(t,length,"correlator:t");
|
||||||
|
memory->create(f,npair,length,"correlator:f");
|
||||||
|
|
||||||
|
for (int i=0;i<npair;i++)
|
||||||
|
for (int j=0;j<numcorrelators;j++) {
|
||||||
|
for (int k=0;k<p;k++) {
|
||||||
|
shift[i][j][k]=-2E10;
|
||||||
|
shift2[i][j][k]=0.0;
|
||||||
|
correlation[i][j][k]=0.0;
|
||||||
|
}
|
||||||
|
accumulator[i][j]=0.0;
|
||||||
|
accumulator2[i][j]=0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
for (int i=0;i<numcorrelators;i++) {
|
||||||
|
for (int j=0;j<p;j++) ncorrelation[i][j]=0;
|
||||||
|
naccumulator[i]=0;
|
||||||
|
insertindex[i]=0;
|
||||||
|
}
|
||||||
|
|
||||||
|
for (int i=0;i<length;i++) t[i]=0.0;
|
||||||
|
for (int i=0;i<npair;i++)
|
||||||
|
for (int j=0;j<length;j++) f[i][j]=0.0;
|
||||||
|
|
||||||
|
|
||||||
|
// nvalid = next step on which end_of_step does something
|
||||||
|
// add nvalid to all computes that store invocation times
|
||||||
|
// since don't know a priori which are invoked by this fix
|
||||||
|
// once in end_of_step() can set timestep for ones actually invoked
|
||||||
|
|
||||||
|
nvalid_last = -1;
|
||||||
|
nvalid = nextvalid();
|
||||||
|
modify->addstep_compute_all(nvalid);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixAveCorrelateLong::~FixAveCorrelateLong()
|
||||||
|
{
|
||||||
|
delete [] which;
|
||||||
|
delete [] argindex;
|
||||||
|
delete [] value2index;
|
||||||
|
for (int i = 0; i < nvalues; i++) delete [] ids[i];
|
||||||
|
delete [] ids;
|
||||||
|
|
||||||
|
memory->destroy(values);
|
||||||
|
memory->destroy(shift);
|
||||||
|
memory->destroy(shift2);
|
||||||
|
memory->destroy(correlation);
|
||||||
|
memory->destroy(accumulator);
|
||||||
|
memory->destroy(accumulator2);
|
||||||
|
memory->destroy(ncorrelation);
|
||||||
|
memory->destroy(naccumulator);
|
||||||
|
memory->destroy(insertindex);
|
||||||
|
memory->destroy(t);
|
||||||
|
memory->destroy(f);
|
||||||
|
|
||||||
|
if (fp && me == 0) fclose(fp);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int FixAveCorrelateLong::setmask()
|
||||||
|
{
|
||||||
|
int mask = 0;
|
||||||
|
mask |= END_OF_STEP;
|
||||||
|
return mask;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixAveCorrelateLong::init()
|
||||||
|
{
|
||||||
|
// set current indices for all computes,fixes,variables
|
||||||
|
|
||||||
|
for (int i = 0; i < nvalues; i++) {
|
||||||
|
if (which[i] == COMPUTE) {
|
||||||
|
int icompute = modify->find_compute(ids[i]);
|
||||||
|
if (icompute < 0)
|
||||||
|
error->all(FLERR,"Compute ID for fix ave/correlate/long does not exist");
|
||||||
|
value2index[i] = icompute;
|
||||||
|
|
||||||
|
} else if (which[i] == FIX) {
|
||||||
|
int ifix = modify->find_fix(ids[i]);
|
||||||
|
if (ifix < 0)
|
||||||
|
error->all(FLERR,"Fix ID for fix ave/correlate/long does not exist");
|
||||||
|
value2index[i] = ifix;
|
||||||
|
|
||||||
|
} else if (which[i] == VARIABLE) {
|
||||||
|
int ivariable = input->variable->find(ids[i]);
|
||||||
|
if (ivariable < 0)
|
||||||
|
error->all(FLERR,"Variable name for fix ave/correlate/long does not exist");
|
||||||
|
value2index[i] = ivariable;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// need to reset nvalid if nvalid < ntimestep b/c minimize was performed
|
||||||
|
|
||||||
|
if (nvalid < update->ntimestep) {
|
||||||
|
nvalid = nextvalid();
|
||||||
|
modify->addstep_compute_all(nvalid);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
only does something if nvalid = current timestep
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixAveCorrelateLong::setup(int vflag)
|
||||||
|
{
|
||||||
|
end_of_step();
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixAveCorrelateLong::end_of_step()
|
||||||
|
{
|
||||||
|
int i,m;
|
||||||
|
double scalar;
|
||||||
|
|
||||||
|
// skip if not step which requires doing something
|
||||||
|
// error check if timestep was reset in an invalid manner
|
||||||
|
|
||||||
|
bigint ntimestep = update->ntimestep;
|
||||||
|
if (ntimestep < nvalid_last || ntimestep > nvalid)
|
||||||
|
error->all(FLERR,"Invalid timestep reset for fix ave/correlate/long");
|
||||||
|
if (ntimestep != nvalid) return;
|
||||||
|
nvalid_last = nvalid;
|
||||||
|
|
||||||
|
// accumulate results of computes,fixes,variables to origin
|
||||||
|
// compute/fix/variable may invoke computes so wrap with clear/add
|
||||||
|
|
||||||
|
modify->clearstep_compute();
|
||||||
|
|
||||||
|
for (i = 0; i < nvalues; i++) {
|
||||||
|
m = value2index[i];
|
||||||
|
|
||||||
|
// invoke compute if not previously invoked
|
||||||
|
|
||||||
|
if (which[i] == COMPUTE) {
|
||||||
|
Compute *compute = modify->compute[m];
|
||||||
|
|
||||||
|
if (argindex[i] == 0) {
|
||||||
|
if (!(compute->invoked_flag & INVOKED_SCALAR)) {
|
||||||
|
compute->compute_scalar();
|
||||||
|
compute->invoked_flag |= INVOKED_SCALAR;
|
||||||
|
}
|
||||||
|
scalar = compute->scalar;
|
||||||
|
} else {
|
||||||
|
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
|
||||||
|
compute->compute_vector();
|
||||||
|
compute->invoked_flag |= INVOKED_VECTOR;
|
||||||
|
}
|
||||||
|
scalar = compute->vector[argindex[i]-1];
|
||||||
|
}
|
||||||
|
|
||||||
|
// access fix fields, guaranteed to be ready
|
||||||
|
|
||||||
|
} else if (which[i] == FIX) {
|
||||||
|
if (argindex[i] == 0)
|
||||||
|
scalar = modify->fix[m]->compute_scalar();
|
||||||
|
else
|
||||||
|
scalar = modify->fix[m]->compute_vector(argindex[i]-1);
|
||||||
|
|
||||||
|
// evaluate equal-style variable
|
||||||
|
|
||||||
|
} else if (which[i] == VARIABLE)
|
||||||
|
scalar = input->variable->compute_equal(m);
|
||||||
|
|
||||||
|
values[i] = scalar;
|
||||||
|
}
|
||||||
|
|
||||||
|
// fistindex = index in values ring of earliest time sample
|
||||||
|
|
||||||
|
nvalid += nevery;
|
||||||
|
modify->addstep_compute(nvalid);
|
||||||
|
|
||||||
|
// calculate all Cij() enabled by latest values
|
||||||
|
|
||||||
|
accumulate();
|
||||||
|
if (ntimestep % nfreq) return;
|
||||||
|
|
||||||
|
// output result to file
|
||||||
|
evaluate();
|
||||||
|
|
||||||
|
if (fp && me == 0) {
|
||||||
|
if(overwrite) fseek(fp,filepos,SEEK_SET);
|
||||||
|
fprintf(fp,"# Timestep: " BIGINT_FORMAT "\n", ntimestep);
|
||||||
|
for (unsigned int i=0;i<npcorr;++i) {
|
||||||
|
fprintf(fp, "%lg ", t[i]*update->dt);
|
||||||
|
for (unsigned int j=0;j<npair;++j) {
|
||||||
|
fprintf(fp, "%lg ", f[j][i]);
|
||||||
|
}
|
||||||
|
fprintf(fp, "\n");
|
||||||
|
}
|
||||||
|
fflush(fp);
|
||||||
|
if (overwrite) {
|
||||||
|
long fileend = ftell(fp);
|
||||||
|
if (fileend > 0) ftruncate(fileno(fp),fileend);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
return;
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
void FixAveCorrelateLong::evaluate() {
|
||||||
|
unsigned int jm=0;
|
||||||
|
|
||||||
|
// First correlator
|
||||||
|
for (unsigned int j=0;j<p;++j) {
|
||||||
|
if (ncorrelation[0][j] > 0) {
|
||||||
|
t[jm] = j;
|
||||||
|
for (int i=0;i<npair;++i)
|
||||||
|
f[i][jm] = correlation[i][0][j]/ncorrelation[0][j];
|
||||||
|
++jm;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// Subsequent correlators
|
||||||
|
for (int k=1;k<kmax;++k) {
|
||||||
|
for (int j=dmin;j<p;++j) {
|
||||||
|
if (ncorrelation[k][j]>0) {
|
||||||
|
t[jm] = j * pow((double)m, k);
|
||||||
|
for (int i=0;i<npair;++i)
|
||||||
|
f[i][jm] = correlation[i][k][j] / ncorrelation[k][j];
|
||||||
|
++jm;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
npcorr = jm;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
accumulate correlation data using more recently added values
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixAveCorrelateLong::accumulate()
|
||||||
|
{
|
||||||
|
int i,j,ipair;
|
||||||
|
|
||||||
|
//printf("DEBUG %i %i\n", nvalues, npair);
|
||||||
|
|
||||||
|
if (type == AUTO) {
|
||||||
|
for (i=0; i<nvalues;i++) add(i,values[i]);
|
||||||
|
} else if (type == UPPER) {
|
||||||
|
ipair = 0;
|
||||||
|
for (i=0;i<nvalues;i++)
|
||||||
|
for (j=i+1;j<nvalues;j++) add(ipair++,values[i],values[j]);
|
||||||
|
} else if (type == LOWER) {
|
||||||
|
ipair = 0;
|
||||||
|
for (i=0;i<nvalues;i++)
|
||||||
|
for (j=0;j<i;j++) add(ipair++,values[i],values[j]);
|
||||||
|
} else if (type == AUTOUPPER) {
|
||||||
|
ipair = 0;
|
||||||
|
for (i=0;i<nvalues;i++)
|
||||||
|
for (j=i;j<nvalues;j++) {
|
||||||
|
if (i==j) add(ipair++,values[i]);
|
||||||
|
else add(ipair++,values[i],values[j]);
|
||||||
|
}
|
||||||
|
} else if (type == AUTOLOWER) {
|
||||||
|
ipair = 0;
|
||||||
|
for (i=0;i<nvalues;i++)
|
||||||
|
for (j=0;j<=i;j++) {
|
||||||
|
if (i==j) add(ipair++,values[i]);
|
||||||
|
else add(ipair++,values[i],values[j]);
|
||||||
|
}
|
||||||
|
} else if (type == FULL) {
|
||||||
|
ipair = 0;
|
||||||
|
for (i=0;i<nvalues;i++)
|
||||||
|
for (j=0;j<nvalues;j++) {
|
||||||
|
if (i==j) add(ipair++,values[i]);
|
||||||
|
else add(ipair++,values[i],values[j]);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Add a scalar value to the autocorrelator k of pair i
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
void FixAveCorrelateLong::add(const int i, const double w, const unsigned int k){
|
||||||
|
// If we exceed the correlator side, the value is discarded
|
||||||
|
if (k == numcorrelators) return;
|
||||||
|
if (k > kmax) kmax=k;
|
||||||
|
|
||||||
|
// Insert new value in shift array
|
||||||
|
shift[i][k][insertindex[k]] = w;
|
||||||
|
|
||||||
|
// Add to accumulator and, if needed, add to next correlator
|
||||||
|
accumulator[i][k] += w;
|
||||||
|
if (i==0) ++naccumulator[k];
|
||||||
|
if (naccumulator[k]==m) {
|
||||||
|
add(i,accumulator[i][k]/m, k+1);
|
||||||
|
accumulator[i][k]=0;
|
||||||
|
if (i==npair-1) naccumulator[k]=0;
|
||||||
|
}
|
||||||
|
|
||||||
|
// Calculate correlation function
|
||||||
|
unsigned int ind1=insertindex[k];
|
||||||
|
if (k==0) { // First correlator is different
|
||||||
|
int ind2=ind1;
|
||||||
|
for (unsigned int j=0;j<p;++j) {
|
||||||
|
if (shift[i][k][ind2] > -1e10) {
|
||||||
|
correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2];
|
||||||
|
if (i==0) ++ncorrelation[k][j];
|
||||||
|
}
|
||||||
|
--ind2;
|
||||||
|
if (ind2<0) ind2+=p;
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
int ind2=ind1-dmin;
|
||||||
|
for (unsigned int j=dmin;j<p;++j) {
|
||||||
|
if (ind2<0) ind2+=p;
|
||||||
|
if (shift[i][k][ind2] > -1e10) {
|
||||||
|
correlation[i][k][j]+= shift[i][k][ind1]*shift[i][k][ind2];
|
||||||
|
if (i==0) ++ncorrelation[k][j];
|
||||||
|
}
|
||||||
|
--ind2;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (i==npair-1) {
|
||||||
|
++insertindex[k];
|
||||||
|
if (insertindex[k]==p) insertindex[k]=0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Add 2 scalar values to the cross-correlator k of pair i
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
void FixAveCorrelateLong::add(const int i, const double wA, const double wB,
|
||||||
|
const unsigned int k) {
|
||||||
|
if (k == numcorrelators) return;
|
||||||
|
if (k > kmax) kmax=k;
|
||||||
|
|
||||||
|
shift[i][k][insertindex[k]] = wA;
|
||||||
|
shift2[i][k][insertindex[k]] = wB;
|
||||||
|
|
||||||
|
accumulator[i][k] += wA;
|
||||||
|
accumulator2[i][k] += wB;
|
||||||
|
if (i==0) ++naccumulator[k];
|
||||||
|
if (naccumulator[k]==m) {
|
||||||
|
add(i,accumulator[i][k]/m, accumulator2[i][k]/m,k+1);
|
||||||
|
accumulator[i][k]=0;
|
||||||
|
accumulator2[i][k]=0;
|
||||||
|
if (i==npair-1) naccumulator[k]=0;
|
||||||
|
}
|
||||||
|
|
||||||
|
unsigned int ind1=insertindex[k];
|
||||||
|
if (k==0) {
|
||||||
|
int ind2=ind1;
|
||||||
|
for (unsigned int j=0;j<p;++j) {
|
||||||
|
if (shift[i][k][ind2] > -1e10) {
|
||||||
|
correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2];
|
||||||
|
if (i==0) ++ncorrelation[k][j];
|
||||||
|
}
|
||||||
|
--ind2;
|
||||||
|
if (ind2<0) ind2+=p;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else {
|
||||||
|
int ind2=ind1-dmin;
|
||||||
|
for (unsigned int j=dmin;j<p;++j) {
|
||||||
|
if (ind2<0) ind2+=p;
|
||||||
|
if (shift[i][k][ind2] > -1e10) {
|
||||||
|
correlation[i][k][j]+= shift[i][k][ind1]*shift2[i][k][ind2];
|
||||||
|
if (i==0) ++ncorrelation[k][j];
|
||||||
|
}
|
||||||
|
--ind2;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
if (i==npair-1) {
|
||||||
|
++insertindex[k];
|
||||||
|
if (insertindex[k]==p) insertindex[k]=0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
nvalid = next step on which end_of_step does something
|
||||||
|
this step if multiple of nevery, else next multiple
|
||||||
|
startstep is lower bound
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
bigint FixAveCorrelateLong::nextvalid()
|
||||||
|
{
|
||||||
|
bigint nvalid = update->ntimestep;
|
||||||
|
if (startstep > nvalid) nvalid = startstep;
|
||||||
|
if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery;
|
||||||
|
return nvalid;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
memory_usage
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
double FixAveCorrelateLong::memory_usage() {
|
||||||
|
// shift: npair x numcorrelators x p
|
||||||
|
// shift2: npair x numcorrelators x p
|
||||||
|
// correlation: npair x numcorrelators x p
|
||||||
|
// accumulator: npair x numcorrelators
|
||||||
|
// accumulator2: npair x numcorrelators
|
||||||
|
// ncorrelation: numcorrelators x p
|
||||||
|
// naccumulator: numcorrelators
|
||||||
|
// insertindex: numcorrelators
|
||||||
|
// t: numcorrelators x p
|
||||||
|
// f: npair x numcorrelators x p
|
||||||
|
double bytes = (4*npair*numcorrelators*p + 2*npair*numcorrelators
|
||||||
|
+ numcorrelators*p)*sizeof(double)
|
||||||
|
+ numcorrelators*p*sizeof(unsigned long int)
|
||||||
|
+ 2*numcorrelators*sizeof(unsigned int);
|
||||||
|
return bytes;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Write Restart data to restart file
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
// Save everything except t and f
|
||||||
|
void FixAveCorrelateLong::write_restart(FILE *fp) {
|
||||||
|
if (me == 0) {
|
||||||
|
int nsize = 3*npair*numcorrelators*p + 2*npair*numcorrelators
|
||||||
|
+ numcorrelators*p + 2*numcorrelators + 6;
|
||||||
|
int n=0;
|
||||||
|
double *list;
|
||||||
|
memory->create(list,nsize,"correlator:list");
|
||||||
|
list[n++]=npair;
|
||||||
|
list[n++]=numcorrelators;
|
||||||
|
list[n++]=p;
|
||||||
|
list[n++]=m;
|
||||||
|
list[n++]=nvalid;
|
||||||
|
list[n++]=nvalid_last;
|
||||||
|
for (int i=0;i<npair;i++)
|
||||||
|
for (int j=0;j<numcorrelators;j++) {
|
||||||
|
for (int k=0;k<p;k++) {
|
||||||
|
list[n++]=shift[i][j][k];
|
||||||
|
list[n++]=shift2[i][j][k];
|
||||||
|
list[n++]=correlation[i][j][k];
|
||||||
|
}
|
||||||
|
list[n++]=accumulator[i][j];
|
||||||
|
list[n++]=accumulator2[i][j];
|
||||||
|
}
|
||||||
|
for (int i=0;i<numcorrelators;i++) {
|
||||||
|
for (int j=0;j<p;j++) list[n++]=ncorrelation[i][j];
|
||||||
|
list[n++]=naccumulator[i];
|
||||||
|
list[n++]=insertindex[i];
|
||||||
|
}
|
||||||
|
|
||||||
|
int size = n*sizeof(double);
|
||||||
|
fwrite(&size,sizeof(int),1,fp);
|
||||||
|
fwrite(list,sizeof(double),n,fp);
|
||||||
|
memory->destroy(list);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
use state info from restart file to restart the Fix
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
void FixAveCorrelateLong::restart(char *buf)
|
||||||
|
{
|
||||||
|
int n = 0;
|
||||||
|
double *list = (double *) buf;
|
||||||
|
int npairin = static_cast<int> (list[n++]);
|
||||||
|
int numcorrelatorsin = static_cast<int> (list[n++]);
|
||||||
|
int pin = static_cast<int> (list[n++]);
|
||||||
|
int min = static_cast<int> (list[n++]);
|
||||||
|
nvalid = static_cast<int> (list[n++]);
|
||||||
|
nvalid_last = static_cast<int> (list[n++]);
|
||||||
|
|
||||||
|
if ((npairin!=npair) || (numcorrelatorsin!=numcorrelators)
|
||||||
|
|| (pin!=p) || (min!=m))
|
||||||
|
error->all(FLERR,"Fix ave/correlate/long: restart and input data are different");
|
||||||
|
|
||||||
|
for (int i=0;i<npair;i++)
|
||||||
|
for (int j=0;j<numcorrelators;j++) {
|
||||||
|
for (int k=0;k<p;k++) {
|
||||||
|
shift[i][j][k] = list[n++];
|
||||||
|
shift2[i][j][k] = list[n++];
|
||||||
|
correlation[i][j][k] = list[n++];
|
||||||
|
}
|
||||||
|
accumulator[i][j] = list[n++];
|
||||||
|
accumulator2[i][j] = list[n++];
|
||||||
|
}
|
||||||
|
for (int i=0;i<numcorrelators;i++) {
|
||||||
|
for (int j=0;j<p;j++)
|
||||||
|
ncorrelation[i][j] = static_cast<unsigned long int>(list[n++]);
|
||||||
|
naccumulator[i] = static_cast<unsigned int> (list[n++]);
|
||||||
|
insertindex[i] = static_cast<unsigned int> (list[n++]);
|
||||||
|
}
|
||||||
|
}
|
||||||
152
src/USER-MISC/fix_ave_correlate_long.h
Normal file
152
src/USER-MISC/fix_ave_correlate_long.h
Normal file
@ -0,0 +1,152 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef FIX_CLASS
|
||||||
|
|
||||||
|
FixStyle(ave/correlate/long,FixAveCorrelateLong)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_FIX_AVE_CORRELATE_LONG_H
|
||||||
|
#define LMP_FIX_AVE_CORRELATE_LONG_H
|
||||||
|
|
||||||
|
#include "stdio.h"
|
||||||
|
#include "fix.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class FixAveCorrelateLong : public Fix {
|
||||||
|
public:
|
||||||
|
FixAveCorrelateLong(class LAMMPS *, int, char **);
|
||||||
|
~FixAveCorrelateLong();
|
||||||
|
int setmask();
|
||||||
|
void init();
|
||||||
|
void setup(int);
|
||||||
|
void end_of_step();
|
||||||
|
|
||||||
|
void write_restart(FILE *);
|
||||||
|
void restart(char *);
|
||||||
|
double memory_usage();
|
||||||
|
|
||||||
|
double *t; // Time steps for result arrays
|
||||||
|
double **f; // Result arrays
|
||||||
|
unsigned int npcorr;
|
||||||
|
|
||||||
|
private:
|
||||||
|
// NOT OPTIMAL: shift2 and accumulator2 only needed in cross-correlations
|
||||||
|
double ***shift, *** shift2;
|
||||||
|
double ***correlation;
|
||||||
|
double **accumulator, **accumulator2;
|
||||||
|
unsigned long int **ncorrelation;
|
||||||
|
unsigned int *naccumulator;
|
||||||
|
unsigned int *insertindex;
|
||||||
|
|
||||||
|
unsigned int numcorrelators; // Recommended 20
|
||||||
|
unsigned int p; // Points per correlator (recommended 16)
|
||||||
|
unsigned int m; // Num points for average (recommended 2; p mod m = 0)
|
||||||
|
unsigned int dmin; // Min distance between ponts for correlators k>0; dmin=p/m
|
||||||
|
|
||||||
|
unsigned int length; // Length of result arrays
|
||||||
|
unsigned int kmax; // Maximum correlator attained during simulation
|
||||||
|
|
||||||
|
int me,nvalues;
|
||||||
|
int nfreq;
|
||||||
|
bigint nvalid,nvalid_last;
|
||||||
|
int *which,*argindex,*value2index;
|
||||||
|
char **ids;
|
||||||
|
FILE *fp;
|
||||||
|
|
||||||
|
int type,startstep,overwrite;
|
||||||
|
long filepos;
|
||||||
|
|
||||||
|
int npair; // number of correlation pairs to calculate
|
||||||
|
double *values;
|
||||||
|
|
||||||
|
void accumulate();
|
||||||
|
void evaluate();
|
||||||
|
bigint nextvalid();
|
||||||
|
|
||||||
|
void add(const int i, const double w, const unsigned int k = 0);
|
||||||
|
void add(const int i, const double wA, const double wB, const unsigned int k = 0);
|
||||||
|
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script syntax and compare to the
|
||||||
|
documentation for the command. You can use -echo screen as a
|
||||||
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
|
E: Cannot open fix ave/correlate/long file %s
|
||||||
|
|
||||||
|
The specified file cannot be opened. Check that the path and name are
|
||||||
|
correct.
|
||||||
|
|
||||||
|
E: Compute ID for fix ave/correlate/long does not exist
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long compute does not calculate a scalar
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long compute does not calculate a vector
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long compute vector is accessed out-of-range
|
||||||
|
|
||||||
|
The index for the vector is out of bounds.
|
||||||
|
|
||||||
|
E: Fix ID for fix ave/correlate/long does not exist
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long fix does not calculate a scalar
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long fix does not calculate a vector
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long fix vector is accessed out-of-range
|
||||||
|
|
||||||
|
The index for the vector is out of bounds.
|
||||||
|
|
||||||
|
E: Fix for fix ave/correlate/long not computed at compatible time
|
||||||
|
|
||||||
|
Fixes generate their values on specific timesteps. Fix ave/correlate/long
|
||||||
|
is requesting a value on a non-allowed timestep.
|
||||||
|
|
||||||
|
E: Variable name for fix ave/correlate/long does not exist
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix ave/correlate/long variable is not equal-style variable
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Invalid timestep reset for fix ave/correlate/long
|
||||||
|
|
||||||
|
Resetting the timestep has invalidated the sequence of timesteps this
|
||||||
|
fix needs to process.
|
||||||
|
|
||||||
|
*/
|
||||||
Reference in New Issue
Block a user