 |
 |
Hi Ilian, Thanks for the reply, somehow I didn't see it until I searched today. Sorry for the delay. I am sending you a link to the input files. 1. I believe this is true, I will check to confirm. 2. version: 4.08 / march 2016 compiler: gfortran v5.1.0 **** MPI: v3.0 **** MPI libs: Open MPI v1.8.8, package: Open MPI root@cnode0 **** **** MPI libs: 006 Distribution, ident: 1.8.8, repo rev: v1.8 **** **** MPI libs: .7-20-g1d53995, Aug 05, 2015 3. I'm not sure if there's a specific "trace-back" method? The recomended value (283) or above are ones where it fails, 282 didproceed further to give output and stop on warnings/error. Much appreciated. Anton On Tue, 7 May 2019 at 13:14, Ilian Todorov - UKRI STFC < [log in to unmask]> wrote: > Hi Anton, > > > > 1) Can you confirm that the jobs submitted to run with versions 4.07 and > 4.08 are with the same input as (processor count and CONTROL) as these that > run successfully with versions 2.20 and 3.09? > > 2) Can you confirm which version of 4.08 have you used for this? > > 3) Have you tried to trace-back the problem when going to the > recommended (still an estimate) densvar? > > > > Do send me a link with the input files so I could try and investigate. > > > > Regards, > > > > Ilian Todorov > > > > *From:* DL_POLY Mailing List <[log in to unmask]> *On Behalf Of *Anton > Lopis > *Sent:* 07 May 2019 11:16 > *To:* [log in to unmask] > *Subject:* Empty OUTPUT for higher values of denvar > > > > Hi All, > > > > I'm trying to assist one of our users in terms of scaling calculations and > moving from version 2 to version 4. Her inputs will work on versions 2.20 > and 3.09, but are failing on 4.07 and 4.08. She has used denvar=600, but I > need to drop the value significantly in order to see any output. > > > > The code (4.08) recommends using 283, however if I use 282 I get the final > part of output listed below. For 283 and above (I've tried 284 and others) > the code starts running and dies without writing anything into the OUTPUT > (the std error and std out seem unhelpful) - in this case, it seems to take > a few seconds longer before the job stops than when I use 282. > > > > I can provide more info if needed including the input files (tarred and > zipped via Google drive perhaps). The system contains 717703 atoms, using > Buckingham, core and Coulombic. > > > > Please let me know what you think or need to know from me. > > Much appreciated, > > Anton > > > > > I/O read method: parallel by using MPI-I/O (assumed) > I/O readers (assumed) 15 > I/O read batch size (assumed) 2000000 > I/O read buffer size (assumed) 20000 > I/O parallel read error checking off (assumed) > > I/O write method: parallel by using MPI-I/O (assumed) > I/O write type: data sorting on (assumed) > I/O writers (assumed) 60 > I/O write batch size (assumed) 2000000 > I/O write buffer size (assumed) 20000 > I/O parallel write error checking off (assumed) > > > node/domain decomposition (x,y,z): 4 5 6 > > pure cutoff driven limit on largest possible decomposition:117649 > nodes/domains (49,49,49) > > pure cutoff driven limit on largest balanced decomposition: 13824 > nodes/domains (24,24,24) > > cutoffs driven limit on largest possible decomposition:103823 > nodes/domains (47,47,47) > > cutoffs driven limit on largest balanced decomposition: 12167 > nodes/domains (23,23,23) > > link-cell decomposition 1 (x,y,z): 11 9 7 > > *** warning - next error due to maximum number of atoms per domain set to > : 90308 > *** but maximum & minumum numbers of atoms per domain asked for > : 90454 & 0 > *** estimated denvar value for passing this stage safely is : > 283 > > DL_POLY_4 terminated due to error 45 > > error - too many atoms in CONFIG file or per domain > > > > > -- > > Anton Lopis > CHPC > 021 658 2746 (W) > 072 461 3794 (Cell) > 021 658 2746 (Fax) > > > ------------------------------ > > To unsubscribe from the DLPOLY list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1 > > ------------------------------ > > To unsubscribe from the DLPOLY list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1 > -- Anton Lopis CHPC 021 658 2746 (W) 072 461 3794 (Cell) 021 658 2746 (Fax) ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1