[Wien] lapw2 MPI error for mBJ calculations in 24.1

[Straus, Daniel B]

Following up on this, I looked through the code, and it looks like the patch for this issue in 23.2 did not make it into 24.1: https://github.com/gsabo/WIEN2k-Patches/blob/master/23.2/l2main.patch

I was not sure if other changes were made to l2main.F in 24.1 that would cause issues for the patch file, so I manually applied the changes in the patch and I no longer get the MPI error.


Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


From: Straus, Daniel B
Sent: Thursday, June 5, 2025 2:34 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: lapw2 MPI error for mBJ calculations in 24.1

Hi,

I am running version 24.1 and am encountering the same MPI crash that was discussed in this listserv entry from last year, where a bug in version 23.2 was discovered related to lapw2 -tau and a patch was made: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-June/033228.html

Was this patch incorporated into version 24.1? If not, what do I need to update so parallel LAPW2 successfully completes after running init_mbj_lapw?

Below is my STDOUT from a 6 node job, in case it is relevant. I get the same MPI error whether I use run_lapw -NI -i 1 -p or run_lapw -i 1 -p (no -NI).

Sincerely,
Daniel

STDOUT:
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weights written
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(204).......................: MPI_Recv(buf=0x7ffffffeece8, count=1, MPI_INTEGER, src=1, tag=MPI_ANY_TAG, comm=0x8400
0001, status=0x872870) failed
MPIDI_CH3U_Request_unpack_uebuf(624): Message truncated; 3000 bytes received but buffer size is 4
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 3
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 1
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 2
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(204).......................: MPI_Recv(buf=0x7ffffffeece8, count=1, MPI_INTEGER, src=1, tag=MPI_ANY_TAG, comm=0x8400
0001, status=0x872870) failed
MPIDI_CH3U_Request_unpack_uebuf(624): Message truncated; 3000 bytes received but buffer size is 4
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 1
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 2
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 3
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(204).......................: MPI_Recv(buf=0x7ffffffeece8, count=1, MPI_INTEGER, src=1, tag=MPI_ANY_TAG, comm=0x8400
0001, status=0x872870) failed
MPIDI_CH3U_Request_unpack_uebuf(624): Message truncated; 3000 bytes received but buffer size is 4
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 3
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 2
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 1
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(204).......................: MPI_Recv(buf=0x7ffffffeece8, count=1, MPI_INTEGER, src=1, tag=MPI_ANY_TAG, comm=0x8400
0001, status=0x872870) failed
MPIDI_CH3U_Request_unpack_uebuf(624): Message truncated; 3000 bytes received but buffer size is 4
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 3
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 1
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 2
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(204).......................: MPI_Recv(buf=0x7ffffffeece8, count=1, MPI_INTEGER, src=1, tag=MPI_ANY_TAG, comm=0x8400
0001, status=0x872870) failed
MPIDI_CH3U_Request_unpack_uebuf(624): Message truncated; 3000 bytes received but buffer size is 4
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 3
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 1
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 2
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(204).......................: MPI_Recv(buf=0x7ffffffeece8, count=1, MPI_INTEGER, src=1, tag=MPI_ANY_TAG, comm=0x8400
0001, status=0x872870) failed
MPIDI_CH3U_Request_unpack_uebuf(624): Message truncated; 3000 bytes received but buffer size is 4
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
w2k_dispatch_signal(): received: Interrupt
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 2
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 1
application called MPI_Abort(MPI_COMM_WORLD, -1335127744) - process 3
cp: cannot stat `.in.tmp': No such file or directory

>   stop error

Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


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