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
