[gmx-developers] remd crash with git head

David van der Spoel spoel at xray.bmc.uu.se
Tue Jul 6 19:36:15 CEST 2010

On 7/6/10 4:57 PM, David van der Spoel wrote:
> On 2010-07-06 16.19, hess at sbc.su.se wrote:
>>> On 2010-07-06 15.23, hess at sbc.su.se wrote:
>>>> Hi,
>>>> I introduced new mdp parameters today.
>>>> If this is with code of today, please check that you recompiled
>>>> everything.
>>> Doesn't help unfortunately. Which mdp parameters do you mean? Do they
>>> influence REMD? I found nothing obvious in mdout.mdp.
>> No, unused nst/pcouple and fe parameters.
>> I just did git pull and make.
>> remd works for me both with old/new tpr files and the new mdrun.
>> \Did
> static void repl_quantity(FILE *fplog,const gmx_multisim_t *ms,
> struct gmx_repl_ex *re,int ere,real q)
> It goes wrong in gmx_sumf_sim,
> only the first half of the array gets summed and with weird values.
> Looks like somewhere it is treated as half-long array of doubles or so.
It has been resolved. Any code using this function should have crashed.

Fixed bug in gmx_sumf_comm where a double array was passed to an MPI 
function expecting a float array.

Now after the next crash:

Fatal error:
Can not find an appropriate interval for inter-simulation communication, 
since nstlist (5), nstcalcenergy (5) and -replex (2500) are all <= 0

David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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