From f483486a1b6ce81dc4908ee65b589968be81f06b Mon Sep 17 00:00:00 2001
From: "Daniel R. Roe" <daniel.r.roe@gmail.com>
Date: Mon, 24 Aug 2020 08:29:34 -0600
Subject: [PATCH 1/2] Change the way iterator is handled inside inner loop.
 Previous way was confusing PGI compilers.

---
 src/Analysis_IRED.cpp | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/src/Analysis_IRED.cpp b/src/Analysis_IRED.cpp
index ae0b4a523f..1b9f1be247 100644
--- a/src/Analysis_IRED.cpp
+++ b/src/Analysis_IRED.cpp
@@ -310,7 +310,10 @@ Analysis::RetType Analysis_IRED::Analyze() {
         // Loop over SH coords for this l value (real, img)
         for (ComplexArray::iterator sh = IredVectors_[vidx]->SphericalHarmonics(Lval).begin();
                                     sh != IredVectors_[vidx]->SphericalHarmonics(Lval).end(); ++sh)
+        {
+          //if (mode==0) mprintf("DEBUG: %10li Qvec= %16.8E SH= %16.8E\n", CF-cf_tmp.begin(), Qvec, *sh);
           *(CF++) += (Qvec * (*sh));
+        }
       }
     }
   }
@@ -336,13 +339,16 @@ Analysis::RetType Analysis_IRED::Analyze() {
       double plateau_r = 0;
       double plateau_i = 0;
       for (int k = 0; k < Nframes*2; k += 2) {
+        //if (mode==0) mprintf("k= %8i CF= %10li CF0= %16.8E CF1= %16.8E\n", k, CF-cf_tmp.begin(), *CF, *(CF+1));
         data1_[k  ] = *CF;
-        plateau_r  += *(CF++);
-        data1_[k+1] = *CF;
-        plateau_i  += *(CF++);
+        plateau_r  += *CF;
+        data1_[k+1] = *(CF+1);
+        plateau_i  += *(CF+1);
+        CF += 2;
       }
       plateau_r /= (double)Nframes;
       plateau_i /= (double)Nframes;
+      //mprintf("DEBUG: mode= %6i Lval= %3i plateau_r= %16.8E plateau_i= %16.8E\n", mode, Lval, plateau_r, plateau_i);
       // Calc plateau value of correlation function, Cm(t->T) in Bruschweiler paper (A20)
       Plateau[mode] += (plateau_r * plateau_r) + (plateau_i * plateau_i);
       // Calc correlation function for this mode and l, Cml(t)

From 167f8b34e8718b12f427a94b92be977a6ebcb9b9 Mon Sep 17 00:00:00 2001
From: "Daniel R. Roe" <daniel.r.roe@gmail.com>
Date: Mon, 24 Aug 2020 08:30:56 -0600
Subject: [PATCH 2/2] Revision bump for PGI IRED fix

---
 src/Version.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Version.h b/src/Version.h
index c0835e7b52..e3e885103c 100644
--- a/src/Version.h
+++ b/src/Version.h
@@ -12,7 +12,7 @@
  * Whenever a number that precedes <revision> is incremented, all subsequent
  * numbers should be reset to 0.
  */
-#define CPPTRAJ_INTERNAL_VERSION "V4.29.5"
+#define CPPTRAJ_INTERNAL_VERSION "V4.29.6"
 /// PYTRAJ relies on this
 #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
 #endif