Re: [ESPResSo] ESPResSo Digest, Vol 33, Issue 5

On Wed, Feb 17, 2010 at 5:02 AM, <address@hidden> wrote:

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Today's Topics:

1. ESPResSo Digest, Vol 33, Issue 3 (martina pannuzzo)
2. Re: MMM2D method (Axel Arnold)
3. Help restarting NPT+Electrostatics (Salvador Herrera Velarde)
4. Re: Help restarting NPT+Electrostatics (Axel Arnold)

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Message: 1
Date: Tue, 16 Feb 2010 12:13:41 +0100
From: martina pannuzzo <address@hidden>
Subject: [ESPResSo] ESPResSo Digest, Vol 33, Issue 3
To: address@hidden
Message-ID:
<address@hidden>
Content-Type: text/plain; charset=ISO-8859-1

hi all,
after substitution by new files, i have a problem in compiling
Espresso. i obtain the follow error
message:interaction_data_c....undefined reference to
gb_dihedral_energy..etcetc....
can you help me to clarify this message?
thanks in advance
Martina

Hello Martina,

The fault is mine. I neglected to test the gcc preprocessor for compiling with the basic myconfig.h and, additionally, I missed two modified subroutines pressure.h and pressure.c . In note that my debian distribution upgraded gcc on Monday and the new version generates more compiler warnings than the old. By initializing more variables in forces.h I can eliminate the warnings associated with this subroutine. I still get some compiler warning for subroutines I'm using "as is" and so I'm loathe to make any changes in these.

As attached,
forces.h
gb_dihed.h
pressure.c
pressure.h

Please tell me if the compilation is still breaking.

Michael

From:	Michael Winokur
Subject:	Re: [ESPResSo] ESPResSo Digest, Vol 33, Issue 5
Date:	Wed, 17 Feb 2010 11:32:53 -0600