Re: [AMBER-Developers] Monte Carlo barostat in sander

From: Gerald Monard <Gerald.Monard.univ-lorraine.fr>
Date: Wed, 22 Jan 2014 19:23:28 +0000

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
____________________________________________________________________________
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Jan 22 2014 - 11:30:02 PST
Custom Search