(1ba04dab) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_tersoff_mod.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -57,7 +57,7 @@ void PairTersoffMOD::read_file(char *file)

		FILE *fp;
		if (comm->me == 0) {
		fp = fopen(file,"r");
		fp = open_potential(file);
		if (fp == NULL) {
		char str[128];
		sprintf(str,"Cannot open Tersoff potential file %s",file);

src/MEAM/pair_meam.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -460,7 +460,7 @@ void PairMEAM::read_files(char globalfile, char userfile)

		FILE *fp;
		if (comm->me == 0) {
		fp = fopen(globalfile,"r");
		fp = open_potential(globalfile);
		if (fp == NULL) {
		char str[128];
		sprintf(str,"Cannot open MEAM potential file %s",globalfile);
		@@ -641,7 +641,7 @@ void PairMEAM::read_files(char globalfile, char userfile)
		// open user param file on proc 0

		if (comm->me == 0) {
		fp = fopen(userfile,"r");
		fp = open_potential(userfile);
		if (fp == NULL) {
		char str[128];
		sprintf(str,"Cannot open MEAM potential file %s",userfile);

src/MOLECULE/pair_lj_charmm_coul_charmm.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -105,10 +105,10 @@ void PairLJCharmmCoulCharmm::compute(int eflag, int vflag)

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		jtype = type[j];
		factor_lj = special_lj[sbmask(j)];
		factor_coul = special_coul[sbmask(j)];
		j &= NEIGHMASK;
		jtype = type[j];

		delx = xtmp - x[j][0];
		dely = ytmp - x[j][1];

src/MPIIO/dump_atom_mpiio.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -546,7 +546,7 @@ int DumpAtomMPIIO::convert_string_omp(int n, double *mybuf)

		int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf)
		{
		MPI_Status mpiStatus;
		double *localbuf = mybuf;
		char **mpifh_buffer_line_per_thread;
		int mpifhStringCount;
		int mpifhStringCountPerThread, bufOffset, bufRange, bufLength;
		@@ -581,7 +581,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf)
		mpifh_buffer_line_per_thread[i] = (char ) malloc(DUMP_BUF_CHUNK_SIZE sizeof(char));
		mpifh_buffer_line_per_thread[i][0] = '\0';

		#pragma omp parallel default(none)
		#pragma omp parallel default(none) shared(localbuf,bufLength,bufOffset,bufRange,mpifhStringCountPerThread,mpifh_buffer_line_per_thread)
		{
		int tid = omp_get_thread_num();
		int m=0;
		@@ -593,7 +593,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf)
		bufLength[tid] = (mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char);
		}

		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),format,static_cast<int> (mybuf[bufOffset[tid]+m]),static_cast<int> (mybuf[bufOffset[tid]+m+1]),mybuf[bufOffset[tid]+m+2],mybuf[bufOffset[tid]+m+3],mybuf[bufOffset[tid]+m+4],static_cast<int> (mybuf[bufOffset[tid]+m+5]),static_cast<int> (mybuf[bufOffset[tid]+m+6]),static_cast<int> (mybuf[bufOffset[tid]+m+7]));
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),format,static_cast<int> (localbuf[bufOffset[tid]+m]),static_cast<int> (localbuf[bufOffset[tid]+m+1]),localbuf[bufOffset[tid]+m+2],localbuf[bufOffset[tid]+m+3],localbuf[bufOffset[tid]+m+4],static_cast<int> (localbuf[bufOffset[tid]+m+5]),static_cast<int> (localbuf[bufOffset[tid]+m+6]),static_cast<int> (localbuf[bufOffset[tid]+m+7]));
		m += size_one;
		}
		}
		@@ -637,7 +637,7 @@ int DumpAtomMPIIO::convert_image_omp(int n, double *mybuf)

		int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf)
		{
		MPI_Status mpiStatus;
		double *localbuf = mybuf;
		char **mpifh_buffer_line_per_thread;
		int mpifhStringCount;
		int mpifhStringCountPerThread, bufOffset, bufRange, bufLength;
		@@ -672,7 +672,7 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf)
		mpifh_buffer_line_per_thread[i] = (char ) malloc(DUMP_BUF_CHUNK_SIZE sizeof(char));
		mpifh_buffer_line_per_thread[i][0] = '\0';

		#pragma omp parallel default(none)
		#pragma omp parallel default(none) shared(localbuf,bufLength,bufOffset,bufRange,mpifhStringCountPerThread,mpifh_buffer_line_per_thread)
		{
		int tid = omp_get_thread_num();
		int m=0;
		@@ -684,7 +684,7 @@ int DumpAtomMPIIO::convert_noimage_omp(int n, double *mybuf)
		bufLength[tid] = (mpifhStringCountPerThread[tid]+DUMP_BUF_CHUNK_SIZE) * sizeof(char);
		}

		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),format,static_cast<int> (mybuf[bufOffset[tid]+m]),static_cast<int> (mybuf[bufOffset[tid]+m+1]),mybuf[bufOffset[tid]+m+2],mybuf[bufOffset[tid]+m+3],mybuf[bufOffset[tid]+m+4]);
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),format,static_cast<int> (localbuf[bufOffset[tid]+m]),static_cast<int> (localbuf[bufOffset[tid]+m+1]),localbuf[bufOffset[tid]+m+2],localbuf[bufOffset[tid]+m+3],localbuf[bufOffset[tid]+m+4]);
		m += size_one;
		}
		}

src/MPIIO/dump_custom_mpiio.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -566,7 +566,7 @@ void DumpCustomMPIIO::write_string(int n, double *mybuf)

		int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf)
		{
		MPI_Status mpiStatus;
		double *localbuf = mybuf;
		char **mpifh_buffer_line_per_thread;
		int mpifhStringCount;
		int mpifhStringCountPerThread, bufOffset, bufRange, bufLength;
		@@ -601,7 +601,7 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf)
		mpifh_buffer_line_per_thread[i] = (char ) malloc(DUMP_BUF_CHUNK_SIZE sizeof(char));
		mpifh_buffer_line_per_thread[i][0] = '\0';

		#pragma omp parallel default(none)
		#pragma omp parallel default(none) shared(localbuf,bufLength,bufOffset,bufRange,mpifhStringCountPerThread,mpifh_buffer_line_per_thread)
		{
		int tid = omp_get_thread_num();
		int m=0;
		@@ -615,11 +615,11 @@ int DumpCustomMPIIO::convert_string_omp(int n, double *mybuf)
		for (int j = 0; j < size_one; j++) {

		if (vtype[j] == INT)
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<int> (mybuf[bufOffset[tid]+m]));
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],static_cast<int> (localbuf[bufOffset[tid]+m]));
		else if (vtype[j] == DOUBLE)
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],mybuf[bufOffset[tid]+m]);
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],localbuf[bufOffset[tid]+m]);
		else if (vtype[j] == STRING)
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],typenames[(int) mybuf[bufOffset[tid]+m]]);
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),vformat[j],typenames[(int) localbuf[bufOffset[tid]+m]]);
		m ++;
		}
		mpifhStringCountPerThread[tid] += sprintf(&(mpifh_buffer_line_per_thread[tid][mpifhStringCountPerThread[tid]]),"\n");

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