(3a346267) · Commits · 郑智淋 / lammps

src/fix_ave_chunk.cpp

+10 −6

Original line number	Diff line number	Diff line
		@@ -299,7 +299,6 @@ FixAveChunk::FixAveChunk(LAMMPS lmp, int narg, char *arg) :
		// increment lock counter in compute chunk/atom
		// only if nrepeat > 1 or ave = RUNNING/WINDOW,
		// so that locking spans multiple timesteps
		// set lock here for ave = RUN/WINDOW or in end_of_step() for nrepeat > 1

		int icompute = modify->find_compute(idchunk);
		if (icompute < 0)
		@@ -309,10 +308,7 @@ FixAveChunk::FixAveChunk(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");

		if (nrepeat > 1 \|\| ave == RUNNING \|\| ave == WINDOW) cchunk->lockcount++;
		if (ave == RUNNING \|\| ave == WINDOW) {
		nchunk = cchunk->setup_chunks();
		cchunk->lock(this,update->ntimestep,-1);
		}
		lockforever = 0;

		// print file comment lines

		@@ -523,7 +519,11 @@ void FixAveChunk::end_of_step()
		// zero out arrays that accumulate over many samples, but not across epochs
		// invoke setup_chunks() to determine current nchunk
		// re-allocate per-chunk arrays if needed
		// invoke lock() so nchunk cannot change until Nfreq epoch is over
		// invoke lock() in two cases:
		// if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over,
		// will be unlocked on last repeat of this Nfreq
		// if ave = RUNNING/WINDOW and not yet locked:
		// set forever, will be unlocked in fix destructor
		// wrap setup_chunks in clearstep/addstep b/c it may invoke computes
		// both nevery and nfreq are future steps,
		// since call below to cchunk->ichunk()
		@@ -539,6 +539,10 @@ void FixAveChunk::end_of_step()
		allocate();
		if (nrepeat > 1 && ave == ONE)
		cchunk->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
		else if ((ave == RUNNING \|\| ave == WINDOW) && !lockforever) {
		cchunk->lock(this,update->ntimestep,-1);
		lockforever = 1;
		}
		for (m = 0; m < nchunk; m++) {
		count_many[m] = count_sum[m] = 0.0;
		for (i = 0; i < nvalues; i++) values_many[m][i] = 0.0;

src/fix_ave_chunk.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -54,6 +54,7 @@ class FixAveChunk : public Fix {
		int nchunk,maxchunk;
		char *idchunk;
		class ComputeChunkAtom *cchunk;
		int lockforever;

		long filepos;

src/fix_ave_time.cpp

+23 −16

Original line number	Diff line number	Diff line
		@@ -276,9 +276,6 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		// enable locking of row count by this fix for computes of variable length
		// only if nrepeat > 1 or ave = RUNNING/WINDOW,
		// so that locking spans multiple timesteps
		// trigger lock_length here for ave = RUN/WINDOW
		// or in end_of_step() for nrepeat > 1,
		// so that row count = number of chunks is set

		if (any_variable_length &&
		(nrepeat > 1 \|\| ave == RUNNING \|\| ave == WINDOW)) {
		@@ -286,11 +283,8 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		if (varlen[i]) {
		int icompute = modify->find_compute(ids[i]);
		modify->compute[icompute]->lock_enable();
		if (ave == RUNNING \|\| ave == WINDOW) {
		modify->compute[icompute]->lock_length();
		modify->compute[icompute]->lock(this,update->ntimestep,-1);
		}
		}
		lockforever = 0;
		}

		// print file comment lines
		@@ -435,7 +429,8 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		}

		// initializations
		// set vector_total/array_total to zero since it accumulates
		// set vector_total to zero since it accumulates
		// array_total already zeroed in allocate_arrays

		irepeat = 0;
		iwindow = window_limit = 0;
		@@ -443,9 +438,6 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :

		if (mode == SCALAR)
		for (int i = 0; i < nvalues; i++) vector_total[i] = 0.0;
		else
		for (int i = 0; i < nrows; i++)
		for (int j = 0; j < nvalues; j++) array_total[i][j] = 0.0;

		// nvalid = next step on which end_of_step does something
		// add nvalid to all computes that store invocation times
		@@ -718,16 +710,16 @@ void FixAveTime::invoke_vector(bigint ntimestep)
		// zero out arrays that accumulate over many samples, but not across epochs
		// invoke setup_chunks() to determine current nchunk
		// re-allocate per-chunk arrays if needed
		// then invoke lock() so nchunk cannot change until Nfreq epoch is over
		// use final arg = -1 for infinite-time window
		// invoke lock() in two cases:
		// if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over,
		// will be unlocked on last repeat of this Nfreq
		// if ave = RUNNING/WINDOW and not yet locked:
		// set forever, will be unlocked in fix destructor
		// wrap setup_chunks in clearstep/addstep b/c it may invoke computes
		// both nevery and nfreq are future steps,
		// since call below to cchunk->ichunk()
		// does not re-invoke internal cchunk compute on this same step

		// first sample within single Nfreq epoch
		// zero if first step

		if (irepeat == 0) {
		if (any_variable_length) {
		modify->clearstep_compute();
		@@ -743,13 +735,19 @@ void FixAveTime::invoke_vector(bigint ntimestep)
		}

		bigint ntimestep = update->ntimestep;
		int lockforever_flag = 0;
		for (i = 0; i < nvalues; i++) {
		if (!varlen[i]) continue;
		if (nrepeat > 1 && ave == ONE) {
		Compute *compute = modify->compute[value2index[i]];
		compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery);
		} else if ((ave == RUNNING \|\| ave == WINDOW) && !lockforever) {
		Compute *compute = modify->compute[value2index[i]];
		compute->lock(this,update->ntimestep,-1);
		lockforever_flag = 1;
		}
		}
		if (lockforever_flag) lockforever = 1;
		}

		for (i = 0; i < nrows; i++)
		@@ -894,6 +892,10 @@ void FixAveTime::invoke_vector(bigint ntimestep)
		fprintf(fp,"\n");
		}
		fflush(fp);
		if (overwrite) {
		long fileend = ftell(fp);
		ftruncate(fileno(fp),fileend);
		}
		}
		}

		@@ -1107,6 +1109,11 @@ void FixAveTime::allocate_arrays()
		memory->destroy(array_list);
		memory->create(array_list,nwindow,nrows,nvalues,"ave/time:array_list");
		}

		// reinitialize regrown array_total since it accumulates

		for (int i = 0; i < nrows; i++)
		for (int j = 0; j < nvalues; j++) array_total[i][j] = 0.0;
		}

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

src/fix_ave_time.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -48,6 +48,7 @@ class FixAveTime : public Fix {
		int nrows;
		int any_variable_length;
		int all_variable_length;
		int lockforever;

		int ave,nwindow,startstep,mode;
		int noff,overwrite;

Admin message