AMBER Archive (2006)

Subject: Re: AMBER: "NO CONVERGENCE IN SCF CALCULATION" in divcon in Amber9 package

From: Zhihong Yu (computation_at_mail.nankai.edu.cn)
Date: Wed Sep 13 2006 - 22:21:07 CDT

Dr. Case,

thanks for your reply, some details listed as follows:

operating system : RedHat Linux 9
compiler : Intel FC 9.0 (ifort 9.0.031)
CPU : Intel Xeon (3.06GHz) dual cpu, the cluster comprise of many of these nodes
Generated config.h via command : ./configure -mpich -p4 -bintraj ifort_ia32
file of "libgm.a" exist in : /opt/xcat/gm/lib
MKL_HOME : /opt/intel/mkl70

during the process of compilation, only following four warning messages took place:

fortcom: Warning: ../obj/random.f, line 9: The return value of this FUNCTION has not been defined. [XRANDOM]
FUNCTION xrandom(idum)
---------^
fortcom: Warning: ../obj/random.f, line 19: The return value of this FUNCTION has not been defined. [IRANDOM]
FUNCTION irandom(idum,imax)
---------^
Makefile:7: warning: overriding commands for target `.f.o'
./config.h:82: warning: ignoring old commands for target `.f.o'
Makefile:7: warning: overriding commands for target `.f.o'
./config.h:82: warning: ignoring old commands for target `.f.o'

I hope that this letter can offer some useful information.

I'll try to use the mopac in antechamber 1.27, thanks again!

yours sincerely, Zhihong Yu

>On Wed, Sep 13, 2006, Zhihong Yu wrote:
>>
>> I'm parameterizing a small organic molecule(named cie.mol2, the structure is
>> attached) using "bcc" charge method in Amber9, the command was as follows:
>>
>> antechamber -fi mol2 -fo prepi -i cie.mol2 -o cie.prepi -c bcc -at gaff -j 4
>> -rn CIE -s 2
>
>This works fine for me. We will need to know details of your operating system
>and the compiler you are using. Until we can reproduce the problem, it will
>probably not get fixed.
>
>Since you have a working Amber 8 version, you can just use that (e.g. copy
>divcon from amber8/exe to amber9/exe.) Or, download antechamber from the
>Amber web site: it uses mopac rather than divcon, which probably has a
>different set of compiler incompatibilities.
>
>..thanks for your report...dac

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