AMBER: Installation of AMBER8 on AMD cluster using pgf90

From: Hwankyu Lee <>
Date: Tue, 23 Nov 2004 21:41:13 -0500

Dear AMBER-users,

I'm trying to install AMBER8 on AMD clusters (2.4Ghz) by using pgf90 3.3-2(when
I tried pgf90 -V, it shows "pgf90 3.3-2"), gcc v2.96 (gcc version 2.96 20000731
(Red Hat Linux 7.2 2.96-112.7.2)).

Since I successfully installed AMBER8 on P4 with intel compiler last time, I
followed basic installation procedures like below.

1) setenv AMBER /home/**/local/amber8
2) patch -p0 -N -r patch_rejects < bugfix.all
3) ./configure -athlon -nopar -static pgf90
4) (optionally tried because it is suggested in AMBER homepage)
   delete all the "-tp athlon" in config.h file.
5) make clean
6) make serial or make LOCALFLAGS="-fastsse" serial or make LOCALFLAGS="-fast"

Af first, I didn't tried 4) and "-fastsse" or "-fast" of 6). After I searched
AMBER archieves, when I tried 4) and 6), it also shows same erros like below.

When I tried make serial, I could see like below.
PGC-W-0118-Function XAPESetTorsionLabel does not contain a return statement
(xaParmEditor.c: 582)
PGC-W-0118-Function XAPESetImproperLabel does not contain a return statement
(xaParmEditor.c: 597)
PGC-W-0118-Function XAPESetHBondLabel does not contain a return statement
(xaParmEditor.c: 613)
PGC/x86 Linux/x86 3.3-2: compilation completed with warnings

When I tried "make test", it passed for a while, and then I got some failure
like below, and then finally got error in ./Run.dip like below.
cd trx; ./Run.trx.cpln
diffing with mdout.trx.cpln
possible FAILURE: check mdout.trx.cpln.dif
cd cnstph; ./Run.cnstph
diffing with mdout
possible FAILURE: check mdout.dif
diffing with cpout
cd rdc; ./Run.dip

If you please help me solve this problem, I would really appreciate it.
Thanks for your help in advance.

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Received on Wed Nov 24 2004 - 02:53:00 PST
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