Merge pull request #215 from abhirajsharma/master

SPARC-X · Aug 17, 2024 · 1b28258 · 1b28258
2 parents ae5e3de + 0ccbb01
commit 1b28258
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Showing 6 changed files with 22 additions and 9 deletions.
diff --git a/ChangeLog b/ChangeLog
@@ -3,6 +3,12 @@
 -Name
 -changes
 
+--------------
+August 16, 2024
+Name: Abhiraj Sharma
+Changes: initialization.c, eigenSolver.c, eigenSolverKpt.c, include/isddft.h
+1. Added hooks for HIP code
+
 --------------
 August 15, 2024
 Name: Shashikant Kumar

diff --git a/src/eigenSolver.c b/src/eigenSolver.c
@@ -382,7 +382,7 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int
     // if eigvals are calculated in root process, then bcast the eigvals
     // SPARCX_ACCEL_NOTE Need to add this to propagate GPU calculated eigenvalues back to the other MPI tasks
     #ifdef SPARCX_ACCEL
-    if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1) 
+    if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1 && (!pSPARC->useHIP || pSPARC->useLAPACK == 1)) 
         MPI_Bcast(pSPARC->lambda, pSPARC->Nstates * pSPARC->Nspin_spincomm, MPI_DOUBLE, 0, pSPARC->kptcomm); 
     #else
     if (pSPARC->useLAPACK == 1 && nproc_kptcomm > 1) {
@@ -477,7 +477,7 @@ void Solve_standard_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i)
     #endif
 
     #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE
-    if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20) {
+    if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP) {
 		int info = 0;
 		t1 = MPI_Wtime();
 		if (!pSPARC->bandcomm_index) {
@@ -1265,7 +1265,7 @@ void DP_Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int spn_i)
     if (DP_CheFSI == NULL) return;
 
     #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE -- ADDS GPU Eigensolver
-	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20)
+	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP)
 	{
 		int Ns_dp = DP_CheFSI->Ns_dp;
 		int rank_kpt = DP_CheFSI->rank_kpt;
@@ -1687,7 +1687,7 @@ void Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i)
     #endif
 
     #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE
-    if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20) {
+    if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && !pSPARC->useHIP) {
 		int info = 0;
 		t1 = MPI_Wtime();
 		if (!pSPARC->bandcomm_index) {

diff --git a/src/eigenSolverKpt.c b/src/eigenSolverKpt.c
@@ -289,7 +289,7 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in
     t3 = MPI_Wtime();
     // if eigvals are calculated in root process, then bcast the eigvals
     #ifdef SPARCX_ACCEL
-    if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1) 
+    if (pSPARC->useACCEL == 1 && nproc_kptcomm > 1  && (!pSPARC->useHIP || pSPARC->useLAPACK == 1)) 
 	    MPI_Bcast(pSPARC->lambda, pSPARC->Nstates * pSPARC->Nkpts_kptcomm * pSPARC->Nspin_spincomm, MPI_DOUBLE, 0, pSPARC->kptcomm); 
     #else
     if (pSPARC->useLAPACK == 1 && nproc_kptcomm > 1) {
@@ -839,7 +839,7 @@ void DP_Solve_Generalized_EigenProblem_kpt(SPARC_OBJ *pSPARC, int kpt, int spn_i
     if (DP_CheFSI_kpt == NULL) return;
 
     #ifdef SPARCX_ACCEL // SPARCX_ACCEL_NOTE -- ADDS GPU Eigensolver
-	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20)
+	if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20  && !pSPARC->useHIP)
 	{
 		int Ns_dp = DP_CheFSI_kpt->Ns_dp;
 		int rank_kpt = DP_CheFSI_kpt->rank_kpt;

diff --git a/src/include/isddft.h b/src/include/isddft.h
@@ -500,6 +500,7 @@ typedef struct _SPARC_OBJ{
     double *Mp_s;                 // whole projected mass matrix Mp redistributed for solving eigenproblem (GLOBAL)
     #ifdef ACCEL
     int useACCEL;                 // SPARCX_ACCEL_NOTE Flag needed to trigger GPU Acceleration
+    int useHIP;                   // Flag to hook in HIP
     #endif
     int useLAPACK;                // flag for using LAPACK_dsygv to solve subspace eigenproblem
     int eig_serial_maxns;// maximum Nstates for using LAPACK to solve the subspace eigenproblem by default,

diff --git a/src/initialization.c b/src/initialization.c
@@ -346,6 +346,12 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) {
 
 #ifdef SPARCX_ACCEL // Activating flag for using hardware acceleration at compile time.
     pSPARC->useACCEL = 1;
+	#ifdef HIP
+    	pSPARC->useHIP = 1;
+    #else
+        pSPARC->useHIP = 0;
+    #endif
+
     if (rank == 0) 
     {	
     	 char *hwaccel[2] = { "DISABLED", "ENABLED" };
@@ -3464,7 +3470,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
     }
 
     fprintf(output_fp,"***************************************************************************\n");
-    fprintf(output_fp,"*                       SPARC (version August 11, 2024)                      *\n");
+    fprintf(output_fp,"*                       SPARC (version August 16, 2024)                      *\n");
     fprintf(output_fp,"*   Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech   *\n");
     fprintf(output_fp,"*           Distributed under GNU General Public License 3 (GPL)          *\n");
     fprintf(output_fp,"*                   Start time: %s                  *\n",c_time_str);

diff --git a/src/readfiles.c b/src/readfiles.c
@@ -1818,7 +1818,7 @@ void read_pseudopotential_PSP(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC)
         }
 
         // Check the scientific notation of floating point number 
-        char notation = '\0';
+       /* char notation = '\0';
         int num = 0;
         do {
             fscanf(psd_fp,"%s",str);
@@ -1829,7 +1829,7 @@ void read_pseudopotential_PSP(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC)
                    "       Please run sed -i -e 's/%c-/E-/g' -e 's/%c+/E+/g' *.psp8 in the\n"
                    "       pseudopotential directory to convert to a compatible scientific notation\n"RESET, notation, notation);
             exit(EXIT_FAILURE);
-        }
+        }*/
 
         // reset file pointer to the start of the file
         fseek(psd_fp, 0L, SEEK_SET);  // returns 0 if succeeded, can use to check status