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 - 11:30:02 PST
