NAMD compilation -- compiler issue

From: Dmitry Osolodkin (
Date: Thu Oct 25 2012 - 09:02:22 CDT

Dear list members,

I'm trying to compile NAMD on a cluster with Intel compilers, and I get
the following error:

Adding file obj/pdbplugin.o...
Adding file obj/psfplugin.o...
charmc> ----------- Module dependency search ------------
charmc> ----------- Module dependency search complete ------------
Adding registration for module NeighborLB
Adding registration for module HybridLB
Adding registration for module RefineLB
Adding registration for module GreedyLB
charmc: Executing mpicxx -m64 -fPIC -DCMK_GFORTRAN -D__CHARMC__=1
-DCMK_OPTIMIZE=1 -Iinc -Isrc -i-static -O2 -ip -fno-rtti -no-vec
-fno-stack-protector -c moduleinit5870.C -o moduleinit5870.o
g++: unrecognized option '-no-vec'
cc1plus: error: unrecognized command line option "-i-static"
cc1plus: error: unrecognized command line option "-ip"
Fatal Error by charmc in directory /home/dosolodkin/namd/Linux-x86_64-icc
    Command mpicxx -m64 -fPIC -DCMK_GFORTRAN -D__CHARMC__=1
-DCMK_OPTIMIZE=1 -Iinc -Isrc -i-static -O2 -ip -fno-rtti -no-vec
-fno-stack-protector -c moduleinit5870.C -o moduleinit5870.o returned
error code 1
charmc exiting...
rm -f moduleinit5870.C moduleinit5870.o
make: *** [namd2] Error 1

It seems that mpicxx available is GNU:

dosolodkin_at_somewhere:~/namd/Linux-x86_64-icc$ mpicxx --version
g++ (GCC) 4.4.6 20110731 (Red Hat 4.4.6-3)
Copyright (C) 2010 Free Software Foundation, Inc.

I have mpiicpc available:

dosolodkin_at_somewhere:~/namd/Linux-x86_64-icc$ mpiicpc --version
icpc (ICC) 12.1.0 20110811
Copyright (C) 1985-2011 Intel Corporation. All rights reserved.

It seems that I need to change somewhere in the Makefiles mpicxx to
mpiicpc, but I have no idea where should I do it. Also, on my laptop
mpicxx --version gives icpc and NAMD compiles smoothly.

Could you please help me?

Thank you all in advance,

Dmitry Osolodkin, PhD
Research associate
Group of Computational Molecular Design
Department of Chemistry
Moscow State University
Moscow 119991 Russia
Phone: +7-495-9393557
Fax: +7-495-9390290

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