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

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