Re: NAMD compilation -- compiler issue

From: Sergey (gandalfgray_at_yandex.ru)
Date: Thu Oct 25 2012 - 09:46:10 CDT

It may be, one should compile with GCC ?
(one can install GCC in home directory)

Sergey Krupin,
ISC of RAS, Ivanovo

25.10.2012, 18:08, "Dmitry Osolodkin" <dmitry_o_at_qsar.chem.msu.ru>:
> 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
>
> --
> Dmitry Osolodkin, PhD
> Research associate
> Group of Computational Molecular Design
> Department of Chemistry
> Moscow State University
> Moscow 119991 Russia
> e-mail: dmitry_o_at_qsar.chem.msu.ru
> Phone: +7-495-9393557
> Fax: +7-495-9390290

-- 
Sergey

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