Hi Seth,
Ok.
Im just testing so no big rush in fixing the errors below.
thanks,
Scott
On Tue, 6 Mar 2007, Seth Hayik wrote:
> Hi,
> As it is now only the Merz group can submit changes to the dcqtp CVS,
> which will then be copied to the AMBER tree. AMBER developers can
> submit changes to the files in the qmmm folder. A suggestion for
> changes that need to be made in other parts of the code is to send
> either me or divcon.qtp.ufl.edu an email and we'll fix them and submit
> the changes. Hopefully once all the initial bugs are ironed out it
> won't have to happen all that often, but its always there for any bugs
> or suggestions.
>
> Seth
>
> Scott Brozell wrote:
> > Hi,
> >
> > dcqtp/src/tools/pwdecomp.F90
> > has compilation errors on ifort_ia32. These appear to be simple
> > literal string issues in line continued format statements.
> > What is the policy on dcqtp commits to the Amber cvs repository ?
> >
> >
> > ifort -c -std95 -vec_report0 -mp1 -ip -O3 -axNP -FR -I../../sander -I../src/include -DHAS_LAPACK -DQMMM -o ../obj/pwdecomp.o ../src/tools/pwdecomp.F90
> > fortcom: Info: pwdecomp.F90, line 70: Text exceeds standard right hand column
> > write(iout,'(//" A PAIRWISE ENERGY DECOMPOSITION HAS BEEN ", "REQUESTED.", /" THE RESULTS OF THIS DECOMPOSITION WILL BE WRITTEN ", "TO ",A20)'&
> > ....................................................................................................................................^
> > fortcom: Error: pwdecomp.F90, line 652: This character is not valid in a format list. [&]
> > write(iff,'("# Pairwise Energy Decomposition.", /"# ",/"# ",/"# 1. Atomic Interactions (in eV).", /"# -------------------------------",/"# ", /"# Etot = SUM(A) [ E_A + SUM(B<A) [ E_AB",a1," + ", "E_AB + Ecore_AB ] ]",/"# ", &
> > ^
> > fortcom: Error: pwdecomp.F90, line 852: This character is not valid in a format list. [&]
> > write(iff,'(//"# 4B. Inter-residue interactions.",/,"# ", /"# Eres_IJ = SUM(A) SUM(B) [ E_AB",a1, " + E_AB + Ecore_AB ] A E I; B E J", /"# ", /"# Note that R_IJ is the distance between the ", &
> > ^
> > fortcom: Error: pwdecomp.F90, line 915: This character is not valid in a format list. [&]
> > write(iff,'(//"# 5. Residue Energies (in eV).", /"# ----------------------------", /"# ", /"# Etot = SUM(I) [ Eres_I",a1," ]", 20x,"A E I; B E (I,J,...)", /"# Eres_I",a1," = SUM(A) [ E_A + 0.5 SUM(B!=&
> > ^
> > compilation aborted for ../src/tools/pwdecomp.F90 (code 1)
> >
> >
> > # AMBER Makefile configuration for compiler/architecture: ifort_ia32
> > # Generated via command: ./configure -bintraj ifort_ia32
> >
> > Mar 06 1:30:37pm bohr 290> ~/10/src uname -a
> > Linux bohr 2.4.26 #7 SMP Thu Jul 8 10:44:00 PDT 2004 i686 i686 i386 GNU/Linux
> > Mar 06 1:31:05pm bohr 292> ~/10/src ifort -V
> > Intel(R) Fortran Compiler for 32-bit applications, Version 8.0 Build 20031016Z Package ID: l_fc_p_8.0.034
> > Copyright (C) 1985-2003 Intel Corporation. All rights reserved.
> > Mar 06 1:31:09pm bohr 293> ~/10/src cat /etc/redhat-release
> > Red Hat Linux release 9 (Shrike)
> >
> > Scott
Received on Wed Mar 07 2007 - 06:07:46 PST
