(4bc2d6f3) · Commits · 郑智淋 / lammps

src/lmptype.h

+22 −18

Original line number	Diff line number	Diff line
		@@ -28,12 +28,16 @@

		// MPI_LMP_TAGINT = MPI data type corresponding to tagint
		// MPI_LMP_BIGINT = MPI data type corresponding to bigint
		// NOTE: you may need to set MPI_LMP_BIGINT to MPI_LONG
		// if your machine/MPI does not support "long long" data types

		// NOTE:
		// if your machine/MPI does not support "long long" data types,
		// but only "long" data types, then you will need to set
		// MPI_LMP_BIGINT to MPI_LONG, LLONG_MAX to LONG_MAX, and "lld" to "ld"

		#ifndef LMP_LMPTYPE_H
		#define LMP_LMPTYPE_H

		#include "limits.h"
		#include "stdint.h"

		namespace LAMMPS_NS {
		@@ -45,17 +49,17 @@ typedef int smallint;
		typedef int tagint;
		typedef int64_t bigint;

		#define MAXSMALLINT 0x7FFFFFFF
		#define MAXTAGINT 0x7FFFFFFF
		#define MAXBIGINT 0x7FFFFFFFFFFFFFFFLL
		#define MAXSMALLINT INT_MAX
		#define MAXTAGINT INT_MAX
		#define MAXBIGINT LLONG_MAX

		#define MPI_LMP_TAGINT MPI_INT
		#define MPI_LMP_BIGINT MPI_LONG_LONG

		#define TAGINT_FORMAT "%d"
		#define BIGINT_FORMAT "%ld"
		#define BIGINT_FORMAT "%lld"
		#define TAGINT_FORMAT_NL "%d\n"
		#define BIGINT_FORMAT_NL "%ld\n"
		#define BIGINT_FORMAT_NL "%lld\n"

		// for molecular problems that exceed 2 billion (2^31) atoms
		// 32-bit smallint, 64-bit tagint and bigint
		@@ -66,20 +70,20 @@ typedef int smallint;
		typedef int64_t tagint;
		typedef int64_t bigint;

		#define MAXSMALLINT 0x7FFFFFFF
		#define MAXTAGINT 0x7FFFFFFFFFFFFFFFLL
		#define MAXBIGINT 0x7FFFFFFFFFFFFFFFLL
		#define MAXSMALLINT INT_MAX
		#define MAXTAGINT LLONG_MAX
		#define MAXBIGINT LLONG_MAX

		#define MPI_LMP_TAGINT MPI_LONG_LONG
		#define MPI_LMP_BIGINT MPI_LONG_LONG

		#define TAGINT_FORMAT "%ld"
		#define BIGINT_FORMAT "%ld"
		#define TAGINT_FORMAT_NL "%ld\n"
		#define BIGINT_FORMAT_NL "%ld\n"
		#define TAGINT_FORMAT "%lld"
		#define BIGINT_FORMAT "%lld"
		#define TAGINT_FORMAT_NL "%lld\n"
		#define BIGINT_FORMAT_NL "%lld\n"
		*/

		// for machines that don't support 64-bit ints
		// for machines that do not support 64-bit ints
		// 32-bit smallint and tagint and bigint

		/*
		@@ -87,9 +91,9 @@ typedef int smallint;
		typedef int tagint;
		typedef int bigint;

		#define MAXSMALLINT 0x7FFFFFFF
		#define MAXTAGINT 0x7FFFFFFF
		#define MAXBIGINT 0x7FFFFFFF
		#define MAXSMALLINT INT_MAX
		#define MAXTAGINT INT_MAX
		#define MAXBIGINT INT_MAX

		#define MPI_LMP_TAGINT MPI_INT
		#define MPI_LMP_BIGINT MPI_INT

src/thermo.cpp

+3 −5

Original line number	Diff line number	Diff line
		@@ -509,16 +509,14 @@ void Thermo::modify_params(int narg, char **arg)
		format_int_user = new char[n];
		strcpy(format_int_user,arg[iarg+2]);
		if (format_bigint_user) delete [] format_bigint_user;
		n = strlen(format_int_user) + 2;
		n = strlen(format_int_user) + 3;
		format_bigint_user = new char[n];
		char *ptr = strchr(format_int_user,'d');
		if (ptr == NULL)
		error->all("Thermo_modify int format does not contain d character");
		*ptr = '\0';
		if (sizeof(bigint) == 8)
		sprintf(format_bigint_user,"%s%s%s",format_int_user,"ld",ptr+1);
		else if (sizeof(bigint) == 4)
		sprintf(format_bigint_user,"%s%s%s",format_int_user,"d",ptr+1);
		sprintf(format_bigint_user,"%s%s%s",format_int_user,
		BIGINT_FORMAT,ptr+1);
		*ptr = 'd';
		} else if (strcmp(arg[iarg+1],"float") == 0) {
		if (format_float_user) delete [] format_float_user;

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