FATAL ERROR: patch has 127043 atoms, maximum allowed is 65535

From: Paula Mihaljevic-Juric (paula.mihaljevic-juric_at_polytechnique.edu)
Date: Fri Jan 15 2021 - 11:51:37 CST

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Hi,

I obtained an error regarding too small patch as my system is around 1.3 million atoms with the box.

I tried adding "twoAwayX yes, twoAwayY yes and twoAwayZ yes" in the input file as it was advised on the forum, but I still obtain the same error.

I am running on 8 nodes (total of 224 CPUs).

I would appreciate someone’s help with this!

Best
Paula

OUTPUT FILE:

Info: PATCH GRID IS 36 (PERIODIC) BY 38 (PERIODIC) BY 35 (PERIODIC)
Info: PATCH GRID IS 2-AWAY BY 2-AWAY BY 2-AWAY
Info: REMOVING COM VELOCITY -0.00689324 0.000639769 -0.00426937
Info: LARGEST PATCH (23958) HAS 127043 ATOMS
Info: TORUS A SIZE 9 USING 0 1 2 3 4 5 6 7 8
Info: TORUS B SIZE 1 USING 0
Info: TORUS C SIZE 1 USING 0
Info: TORUS MINIMAL MESH SIZE IS 9 BY 1 BY 1
Info: Placed 100% of base nodes on same physical node as patch
Info: Startup phase 6 took 1.75417 s, 1619.45 MB of memory in use
Info: PME using 160 and 168 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 1 3 5 6 7 9 10 11 13 14 ...
Info: PME TRANS LOCATIONS: 1 2 4 5 6 8 9 10 12 13 ...
Info: PME USING 160 GRID NODES AND 168 TRANS NODES
Info: Startup phase 7 took 0.0144551 s, 1619.45 MB of memory in use
Info: Startup phase 8 took 0.000203848 s, 1619.45 MB of memory in use
Info: Startup phase 9 took 95.2695 s, 1619.45 MB of memory in use
Info: Startup phase 10 took 0.00026989 s, 1619.45 MB of memory in use
Info: Startup phase 11 took 1.02239 s, 1599.13 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 12 took 0.0644171 s, 1599.13 MB of memory in use
Info: CREATING 3304855 COMPUTE OBJECTS
Info: Startup phase 13 took 0.584059 s, 1826.06 MB of memory in use
Info: Startup phase 14 took 0.000277042 s, 1826.06 MB of memory in use
Info: Startup phase 15 took 0.000103951 s, 1826.06 MB of memory in use
Info: Finished startup at 114.515 s, 1826.06 MB of memory in use

TCL: Minimizing for 1000 steps
Info: useSync: 0 useProxySync: 0
ERROR: Constraint failure in RATTLE algorithm for atom 1!
FATAL ERROR: patch has 127043 atoms, maximum allowed is 65535

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