Re: [AMBER-Developers] solution (!?!) to the pme_setup problem?

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Thu, 11 Mar 2010 10:19:20 -0500

Hi Dave,

I can confirm that your patch works here too. Thanks!

Ben

On 10/3/2010, at 12:37 p.m., Ross Walker wrote:

> Hi Dave,
>
> You beat me to it. I was about to suggest the same change and was iterating
> through what is used in the subroutine to see what is needed in the 'only'
> statement.
>
> It looks good to me. Although I was also looking to add the only flags to
> all the 'use prmtop_dat_mod' in the pme_setup.fpp file but that takes a
> while to find things. If your simple fix works then we might as well just
> update those lines for the moment.
>
> All the best
> Ross

>> 2. The following simple patch seems effective:
>>
>> casegroup% git diff pme_setup.fpp
>> diff --git a/src/pmemd/src/pme_setup.fpp b/src/pmemd/src/pme_setup.fpp
>> index 09dff4b..7859fb7 100644
>> --- a/src/pmemd/src/pme_setup.fpp
>> +++ b/src/pmemd/src/pme_setup.fpp
>> .@ -403,8 +403,8 @@ end subroutine get_ee_func
>>
>> subroutine vdw_correct_setup
>>
>> - use pme_force_mod
>> - use prmtop_dat_mod
>> + use pme_force_mod, only : gbl_nvdwcls
>> + use prmtop_dat_mod, only : natom, atm_iac
>>
>> implicit none
>>


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Received on Thu Mar 11 2010 - 07:30:03 PST
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