From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Mon, 18 Jun 2012 10:43:28 +0000 (+0200)
Subject: removed MPI form CMakeLists.txt in xdrfpdb
X-Git-Tag: v.3.2~80^2~10^2~2
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=b5e220d48b62207646ee6ffa4541157d2d294674

removed MPI form CMakeLists.txt in xdrfpdb
more verbose output in xdrf2pdb-m.F
---

diff --git a/source/xdrfpdb/src/CMakeLists.txt b/source/xdrfpdb/src/CMakeLists.txt
index e10be1a..962d7fa 100644
--- a/source/xdrfpdb/src/CMakeLists.txt
+++ b/source/xdrfpdb/src/CMakeLists.txt
@@ -57,7 +57,7 @@ set(UNRES_XDRF_PP_SRC
 	xdrf2x.F	
 )
 
-set(CPPFLAGS "PROCOR -DUNRES -DMP -DMPI -DSPLITELE -DNEWUNRES" )
+set(CPPFLAGS "PROCOR -DUNRES -DSPLITELE -DNEWUNRES" )
 
 #=========================================
 # System specific flags
diff --git a/source/xdrfpdb/src/xdrf2pdb-m.F b/source/xdrfpdb/src/xdrf2pdb-m.F
index ce89680..a12edb8 100644
--- a/source/xdrfpdb/src/xdrf2pdb-m.F
+++ b/source/xdrfpdb/src/xdrf2pdb-m.F
@@ -106,9 +106,11 @@ c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
        call xdrffloat(ixdrf, t_bath, iret)
+       print *,"potE",potE," uconst",uconst," t_bath",t_bath
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
 #endif
+       print *,"uconst_back",uconst_back
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
@@ -121,6 +123,7 @@ c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
        prec=10000.0
 
        isize=0
+       print *," call xdrf3coord"
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)