probelm with compiling on IBM p575 server when IBRION=6

Message

ejsong · #1 Post by **ejsong** » Mon May 12, 2014 1:34 am

I compile vasp on our IBM p575 server using makefile.rs6000(using OS :AIX 3.5 ML6) , but when
i am running the task(INCAR file option "IBRION = 6"), i get a core file.
the detail information is: (INCAR file option to "IBRION=1" when the Normal operation)

LABEL:CORE_DUMP
IDENTIFIER:40E9A4E1

Date/Time: Sat Mar 15 22:00:36 KORST 2014
Sequence Number: 36026
Machine Id: 00C9127F4C00
Node Id: alice-01
Class: S
Type: PERM
Resource Name: SYSPROC

Description
SOFTWARE PROGRAM ABNORMALLY TERMINATED

Probable Causes
SOFTWARE PROGRAM

User Causes
USER GENERATED SIGNAL

Recommended Actions
CORRECT THEN RETRY

Failure Causes
SOFTWARE PROGRAM

Recommended Actions
RERUN THE APPLICATION PROGRAM
IF PROBLEM PERSISTS THEN DO THE FOLLOWING
CONTACT APPROPRIATE SERVICE REPRESENTATIVE

Detail Data
SIGNAL NUMBER
11
USER'S PROCESS ID:
70294
FILE SYSTEM SERIAL NUMBER
13
INODE NUMBER
1503470
PROCESSOR ID
28
CORE FILE NAME
/xtemp/joker12/2/fe-h/fe128h/coredir.29/core
PROGRAM NAME
vasp
STACK EXECUTION DISABLED
0
COME FROM ADDRESS REGISTER

ADDITIONAL INFORMATION
??
??
??
??
??
__start 9C
Unable to generate symptom string.

Can someone sort out what the problem is?

(I'm using GPFS filesystem)

**vasp .err file
ERROR: 0031-250 task 51: Segmentation fault
ERROR: 0031-250 task 8: Segmentation fault
ERROR: 0031-250 task 23: Segmentation fault
ERROR: 0031-250 task 10: Segmentation fault
...
.

vasp version 5.2.12 (32bit, 64bit) and 5.3.3 (32bit, 64bit), using tested.

attached file.( vasp version 5.2.12(64bit)) input.zip => job submit file , output.zip => job output file.

Operational test of the INCAR file when IBRION 1 and 6,
total_tasks 32 (core) and four kinds of 64 when tested.

("ib1" folder : IBRION=1 32core, "64ib1" folder : IBRION=1 64core, "ib6" folder : IBRION=6 32core, "64ib6" folder : IBRION=6 64core)

ib6 folder "segment fault" error message.(INCAR file IBRION 6)
64ib6 folder "OUTCAR" at the bottom of the file,(INCAR file IBRION 6, 64core)
Error EDDDAV: Call to ZHEGV failed. Returncode = 197 2 128
Confirmation message, and will be judged abnormal.

[alice-a:root]/xtemp/joker12/1/test1/ib6 > ls
CHG INCAR WAVECAR coredir.13 coredir.2 coredir.26 coredir.4
CHGCAR KPOINTS XDATCAR coredir.14 coredir.20 coredir.27 coredir.5
CONTCAR OSZICAR coredir.0 coredir.15 coredir.21 coredir.28 coredir.6
DOSCAR OUTCAR coredir.1 coredir.16 coredir.22 coredir.29 coredir.7
DYNMAT PCDAT coredir.10 coredir.17 coredir.23 coredir.3 coredir.8
EIGENVAL POSCAR coredir.11 coredir.18 coredir.24 coredir.30 coredir.9
IBZKPT POTCAR coredir.12 coredir.19 coredir.25 coredir.31 vasprun.xml

ib6 coredir.0 ~ coredir.31 file folder capacity is 18 GB. attached does not.

I wait for a good answer.

** vasp 5.3.5 version of the IBM Power unix (aix 5.3) Please ensure that the installation is supported.

thank you.

https://docs.google.com/a/mirhenge.com/ ... =drive_web

https://docs.google.com/a/mirhenge.com/ ... =drive_web

#2 Post by **admin** » Tue May 13, 2014 2:02 pm

we have never been reported such an error (using IBRION=6) before, I suppose it is not vasp-related.
please check whether your INPUT geometry is reasonable, this may lead to the ZHEGV error

ejsong · #3 Post by **ejsong** » Wed May 21, 2014 12:42 am

Our POSCAR is like this, and it worked when we tried it on the other machine, but if it has a error, could you let me know?

Fe
1.00000000000000000
2.8262815376352788 0.0000000000000000 0.0000000000000000
0.0000000000000000 2.8262815376352788 0.0000000000000000
0.0000000000000000 0.0000000000000000 2.8262815376352788
Fe
2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000