Merge pull request #1406 from akohlmey/fix-some-64-bit-integer-issues (605524ab) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_pimd.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -637,14 +637,14 @@ void FixPIMD::comm_exec(double **ptr)
		if(nsend > max_nsend)
		{
		max_nsend = nsend+200;
		tag_send = (int) memory->srealloc(tag_send, sizeof(int)max_nsend, "FixPIMD:tag_send");
		tag_send = (tagint) memory->srealloc(tag_send, sizeof(tagint)max_nsend, "FixPIMD:tag_send");
		buf_send = (double) memory->srealloc(buf_send, sizeof(double)max_nsend*3, "FixPIMD:x_send");
		}

		// send tags

		MPI_Sendrecv( atom->tag, nlocal, MPI_INT, plan_send[iplan], 0,
		tag_send, nsend, MPI_INT, plan_recv[iplan], 0, universe->uworld, MPI_STATUS_IGNORE);
		MPI_Sendrecv( atom->tag, nlocal, MPI_LMP_TAGINT, plan_send[iplan], 0,
		tag_send, nsend, MPI_LMP_TAGINT, plan_recv[iplan], 0, universe->uworld, MPI_STATUS_IGNORE);

		// wrap positions

src/USER-MISC/fix_pimd.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -68,7 +68,7 @@ class FixPIMD : public Fix {
		/* inter-partition communication */

		int max_nsend;
		int* tag_send;
		tagint* tag_send;
		double *buf_send;

		int max_nlocal;

src/hashlittle.cpp

+21 −11

Original line number	Diff line number	Diff line
		@@ -23,6 +23,16 @@
		# endif
		#endif

		// declaration to indicate intended fallthrough cases in switch statements
		// and thus silence the warnings produced by g++ -Wextra

		#if defined(__GNUC__)
		#define _fallthrough __attribute__ ((fallthrough))
		#else
		#define _fallthrough
		#endif


		#define rot(x,k) (((x)<<(k)) \| ((x)>>(32-(k))))

		/*
		@@ -291,17 +301,17 @@ uint32_t hashlittle( const void *key, size_t length, uint32_t initval)
		/-------------------------------- last block: affect all 32 bits of (c) /
		switch(length) /* all the case statements fall through */
		{
		case 12: c+=((uint32_t)k[11])<<24;
		case 11: c+=((uint32_t)k[10])<<16;
		case 10: c+=((uint32_t)k[9])<<8;
		case 9 : c+=k[8];
		case 8 : b+=((uint32_t)k[7])<<24;
		case 7 : b+=((uint32_t)k[6])<<16;
		case 6 : b+=((uint32_t)k[5])<<8;
		case 5 : b+=k[4];
		case 4 : a+=((uint32_t)k[3])<<24;
		case 3 : a+=((uint32_t)k[2])<<16;
		case 2 : a+=((uint32_t)k[1])<<8;
		case 12: c+=((uint32_t)k[11])<<24; _fallthrough;
		case 11: c+=((uint32_t)k[10])<<16; _fallthrough;
		case 10: c+=((uint32_t)k[9])<<8; _fallthrough;
		case 9 : c+=k[8]; _fallthrough;
		case 8 : b+=((uint32_t)k[7])<<24; _fallthrough;
		case 7 : b+=((uint32_t)k[6])<<16; _fallthrough;
		case 6 : b+=((uint32_t)k[5])<<8; _fallthrough;
		case 5 : b+=k[4]; _fallthrough;
		case 4 : a+=((uint32_t)k[3])<<24; _fallthrough;
		case 3 : a+=((uint32_t)k[2])<<16; _fallthrough;
		case 2 : a+=((uint32_t)k[1])<<8; _fallthrough;
		case 1 : a+=k[0];
		break;
		case 0 : return c;

src/irregular.cpp

+1 −8

Original line number	Diff line number	Diff line
		@@ -921,7 +921,7 @@ void Irregular::exchange_data(char sendbuf, int nbytes, char recvbuf)

		// post all receives, starting after self copies

		bigint offset = num_self*nbytes;
		bigint offset = num_self*(bigint)nbytes;
		for (int irecv = 0; irecv < nrecv_proc; irecv++) {
		MPI_Irecv(&recvbuf[offset],num_recv[irecv]*nbytes,MPI_CHAR,
		proc_recv[irecv],0,world,&request[irecv]);
		@@ -964,13 +964,6 @@ void Irregular::exchange_data(char sendbuf, int nbytes, char recvbuf)
		// wait on all incoming messages

		if (nrecv_proc) MPI_Waitall(nrecv_proc,request,status);

		// approximate memory tally
		// DEBUG lines

		//bigint irregular_bytes = 2nprocssizeof(int);
		//irregular_bytes += maxindex*sizeof(int);
		//irregular_bytes += maxbuf;
		}

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

src/special.cpp

+117 −104

Original line number	Diff line number	Diff line
		@@ -821,6 +821,7 @@ void Special::angle_trim()

		int nsend = 0;
		for (i = 0; i < nlocal; i++) {
		if (num_angle) {
		for (j = 0; j < num_angle[i]; j++) {
		if (tag[i] != angle_atom2[i][j]) continue;
		m = atom->map(angle_atom1[i][j]);
		@@ -828,6 +829,9 @@ void Special::angle_trim()
		m = atom->map(angle_atom3[i][j]);
		if (m < 0 \|\| m >= nlocal) nsend++;
		}
		}

		if (num_dihedral) {
		for (j = 0; j < num_dihedral[i]; j++) {
		if (tag[i] != dihedral_atom2[i][j]) continue;
		m = atom->map(dihedral_atom1[i][j]);
		@@ -838,6 +842,7 @@ void Special::angle_trim()
		if (m < 0 \|\| m >= nlocal) nsend++;
		}
		}
		}

		int *proclist;
		memory->create(proclist,nsend,"special:proclist");
		@@ -852,6 +857,7 @@ void Special::angle_trim()

		nsend = 0;
		for (i = 0; i < nlocal; i++) {
		if (num_angle) {
		for (j = 0; j < num_angle[i]; j++) {
		if (tag[i] != angle_atom2[i][j]) continue;

		@@ -871,7 +877,9 @@ void Special::angle_trim()
		nsend++;
		}
		}
		}

		if (num_dihedral) {
		for (j = 0; j < num_dihedral[i]; j++) {
		if (tag[i] != dihedral_atom2[i][j]) continue;

		@@ -900,6 +908,7 @@ void Special::angle_trim()
		}
		}
		}
		}

		// perform rendezvous operation

		@@ -932,6 +941,7 @@ void Special::angle_trim()
		// output datums = pairs of atoms that are 1-3 neighbors

		for (i = 0; i < nlocal; i++) {
		if (num_angle) {
		for (j = 0; j < num_angle[i]; j++) {
		if (tag[i] != angle_atom2[i][j]) continue;

		@@ -953,7 +963,9 @@ void Special::angle_trim()
		}
		}
		}
		}

		if (num_dihedral) {
		for (j = 0; j < num_dihedral[i]; j++) {
		if (tag[i] != dihedral_atom2[i][j]) continue;

		@@ -985,6 +997,7 @@ void Special::angle_trim()
		}
		}
		}
		}

		for (m = 0; m < nreturn; m++) {
		i = atom->map(outbuf[m].atomID);

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