Btw, the dashboard caught the problem...
G.
On 01/22/2014 07:23 PM, Gerald Monard wrote:
> Hi,
>
> I'm interested in using the MC barostat.
> I did 'git pull' in my master branch, did configure, did make ... and
> failed.
>
> It seems there is at least a problem in mdread.F90:
>
> ifort -DMKL -DBINTRAJ -DEMIL -c -O0 -FR -I../../AmberTools/src/pbsa
> -I../../AmberTools/src/sqm -I../../AmberTools/src/rism -I../../include
> -I/home/amber/amber14-git/amber/include
> -I/home/amber/amber14-git/amber/include
> -I/opt/intel/composer_xe_2011_sp1.9.293/mkl/include -DRISMSANDER -o
> mdread.o mdread.F90
> mdread.F90(714): error #6404: This name does not have a type, and must
> have an explicit type. [INERR]
> inerr = 1
> ---------^
> mdread.F90(720): error #6404: This name does not have a type, and must
> have an explicit type. [IFCE]
> if (ifce /= 0) then
> ----------^
> mdread.F90(1620): remark #8291: Recommended relationship between field
> width 'W' and the number of fractional digits 'D' in this edit
> descriptor is 'W>=D+7'.
> 9006 format (5x,'Cutoff=',f9.3,3x,'Tol =',e9.3)
> ---------------------------------------------------^
> mdread.F90(1688): remark #8291: Recommended relationship between field
> width 'W' and the number of fractional digits 'D' in this edit
> descriptor is 'W>=D+7'.
> write(6, '(5x," scfconv = ",e9.3," itrmax = ",i8)')
> qmmm_nml%scfconv, qmmm_nml%itrmax
> -------------------------------------------^
> compilation aborted for mdread.F90 (code 1)
> make: *** [mdread.o] Error 1
>
>
> It seems it comes from the MC barostat implementation.
> Jason: does your mdread.F90 compile correctly?
>
> Regards,
>
> Gerald.
>
> On 01/22/2014 05:20 PM, Jason Swails wrote:
>> Hi everyone,
>>
>> I recall some interest at the developer's meeting for getting the Monte
>> Carlo barostat that was already in pmemd ported to sander. I've done this
>> and the MC barostat is now present in sander. It seems to work in both
>> serial and parallel. I've currently disabled it for PIMD, EVB, TI, and LES
>> because I'm not sure that it'll work with those combinations. If anybody
>> tests it and discovers that any of these combinations do work, please let
>> me know and it can be enabled.
>>
>> Some advantages of the MC barostat over the Berendsen barostat is that the
>> MC barostat is theoretically rigorous (so quantities like the isothermal
>> compressibility that Berendsen gets wrong should come out correct) and the
>> MC barostat does not require the virial.
>>
>> Let me know if you have any issues with it.
>>
>> Thanks!
>> Jason
>>
>
--
____________________________________________________________________________
Prof. Gerald MONARD
SRSMC, Université de Lorraine, CNRS
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
tel. : +33 (0)383.684.381
fax : +33 (0)383.684.371
web : http://www.monard.info
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Received on Wed Jan 22 2014 - 11:30:03 PST
