amber-developers: xray: new wrinkle on neb/pimd/les old creased face

From: Scott Brozell <>
Date: Thu, 18 Oct 2007 17:42:40 -0700


sander.MPI fails to build with configure -lam g95

mpif77 -c -O3 -fno-second-underscore -march=nocona -ffree-form -o force.o _force.f
In file _force.f:2041
         call mpi_reduce(nebrms,etmp,1,MPI_DOUBLE_PRECISION, &
Error: Symbol 'nebrms' at (1) is defined in multiple modules

Those modules are nebmodule and pimd_vars.
The error was introduced into force.f in
revision 9.43
date: 2007/10/15 18:01:19; author: xueli; state: Exp; lines: +14 -0
Add XRAY Target Function and Gradient

I shall not lay my hands on this house of cards.
And I repeat my request for a code inspection of LES/PIMD/NEB
(since I do not see any evidence that previous requests were heeded).


---------- Forwarded message ----------
Date: Tue, 18 Sep 2007 14:50:16 -0700
From: Scott Brozell <>
Subject: Re: amber-developers: neb test case

Hi Carlos,

I second (or third or 4th or ...) your request for someone
to thoroughly inspect the LES/PIMD/NEB code.
Received on Sun Oct 21 2007 - 06:07:38 PDT
Custom Search