Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)
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abbott_cn
- Posts: 6
- Joined: 04 May 2014, 06:56
- First name(s): Abbott
- Last name(s): WANG
- Affiliation: State Key Lab of Theoretical and Computational Chemistry
- Country: China
Post
by abbott_cn » 13 May 2019, 04:01
The same input file, the same dalton2019 code compiled by the same Intel compiler (2015.1.133) and intel mpi (5.0.2.044).
But the different HPC platform:
- HPC_A, E3-1245 v3 @ 3.40GHz, 5 nodes, linked with 1000 bps network, NFS shared storage.
- HPC_B, E5-2690 v3 @ 2.60GHz, 2 CPU per node, shared storage powered by IB network.
The problem is, the calculation fails on HPC_B with the following message:
READT: ERROR reading file
/home/chem-abbott/dalton_run/feb14-pt-kr-def2tzvp/6nodes/pt-feb14-1-input-02-li
te-TD-T1-CH2Cl2-B3LYP.863030.mu01/DALTON_
UNIT 10 record length 8696601 error code 0
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Mon May 13 00:35:25 2019
Host name : cu221
@ MPI MASTER, node no.: 0
@ Reason: READT: Error reading file
On HPC_A, the calculation terminated normally.
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Attachments
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- failed-HPC_b.log
- (103.34 KiB) Downloaded 123 times
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- normal-termination_HPC_A.log
- (411.91 KiB) Downloaded 126 times
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magnus
- Posts: 524
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Aarhus University
- Country: Denmark
Post
by magnus » 13 May 2019, 10:33
The amount of memory is different in the two calculations and it is lower in the failed one (0.5 GB vs 2 GB). Perhaps that's the reason it fails.
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hjaaj
- Posts: 395
- Joined: 27 Jun 2013, 18:44
- First name(s): Hans Jørgen
- Middle name(s): Aagaard
- Last name(s): Jensen
- Affiliation: Universith of Southern Denmark
- Country: Denmark
Post
by hjaaj » 13 May 2019, 10:55
I think the most likely explanation is that in case B the disk has run full or some other I/O problem (e.g. network problems).
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abbott_cn
- Posts: 6
- Joined: 04 May 2014, 06:56
- First name(s): Abbott
- Last name(s): WANG
- Affiliation: State Key Lab of Theoretical and Computational Chemistry
- Country: China
Post
by abbott_cn » 20 May 2019, 05:16
Confirmed.
Not bug.
It is a memory issue.
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