(RTRACTL1) Total CPU (wall) time used : 00:03:23 ( 00:03:23)
Transformation ended Fri Mar 12 09:32:46 2021
* REAFCK: Fock matrix read from file DFFCK1
* Heading :UHp Fri Mar 12 09:26:03 2021
SCR scr.thr. Step1 Step2 Coulomb Exchange WALL-time
SOfock:LL 1.00D-12 6.09% 76.87% 0.23% 16.30% 13.90900000s
>>> CPU time used in SO Fock is 13.91 seconds
>>> WALL time used in SO Fock is 13.91 seconds
*** ERROR in IREAKRMC ***
Label <IBEIG > does not exists on unit 50
Master node : --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
**DIRAC
.TITLE
UHp
.WAVE FUNCTION
.ANALYZE
**HAMILTONIAN
.SPINFREE
.X2C
**WAVE FUNCTION
.SCF
.KR CI
*SCF
.CLOSED SHELL
86
.OPEN SHELL
1
6/28
*KRCICALC
.CI PROGRAM
GASCIP
.INACTIVE
43
.GAS SHELLS
1
6 6 / 14
.CIROOTS
1 1
.MAX CI
200
.MXCIVE
36
.NOOCCN
**ANALYZE
.MULPOP
*MULPOP
.VECPOP
40..60
.LABEL
SHELL
**MOLECULE
*BASIS
.DEFAULT
dyall.3zp
*SYMMETRY
.NOSYM
**END OF
--
You received this message because you are subscribed to the Google Groups "dirac-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to dirac-users...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/1FA88665-8A31-449B-88B4-C5C60ECE6740%40ethz.ch.
Not sure what this error message means for LUCITA?!
Problem in transf_dirac.
ICT(ISM)/2 for ISM = 1 is 14
NISH_L(ISM) is 0
NOCC_L(ISM) is 14
NORB_L(ISM) is 28
To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/CAD5OLBTCWHLGmsJdMBBsQYim79N5e-xJYfFKzEowNsE3MAoOrw%40mail.gmail.com.
** interface to 64-bit integer MPI enabled **
DIRAC serial starts by allocating 268000000 words ( 2044.68 MB - 1.997 GB)
of memory out of the allowed maximum of 2147483648 words ( 16384.00 MB - 16.000 GB)
.
.
.
.
.
.
.
.
.
Raised print level for External blocks = 0
Memory problem for :
Level (IL) 1
IHOSTL 5682518134182 OKAY -
Current task : ADDS IHOSTL
NS, NL, NSNLI 1 0 1
Sorry to say it , but memory is CORRUPTED
Memory map :
Identifier Offset Pad1 okay Pad2 okay
========== ============ ========= =========
IHOSTL 1 OKAY -
=======
Marks
=======
Identifier Start of free memory
=================================
-INI-- 5682518134181
Master node : --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Fri Mar 26 20:10:23 2021
*** error in MEMMAN: memory corrupted. ***
Traceback from this point (memman_+0x1141): 8 frames.
7 function name: memman_+0x1141
6 function name: pamlu_+0x251
5 function name: pamlucita_+0x5a
4 function name: pampsi_+0x4b7
3 function name: +0x12e02e
2 function name: dirac_+0x1aa
1 function name: +0x129ff8
0 function name: main+0x1f
DIRAC pam run in /home/wadejong/DIRAC-19.0-New/UH/X2C-SF-Symm8
**DIRAC
.TITLE
UHp
.WAVE FUNCTION
.ANALYZE
.4INDEX
**HAMILTONIAN
.SPINFREE
.X2C
**WAVE FUNCTION
.SCF
.LUCITA
*SCF
.CLOSED SHELL
86
.OPEN SHELL
1
6/28
*LUCITA
.INIWFC
OSHSCF
.CITYPE
GASCI
.NROOTS
1
.MULTIP
5
.NACTEL
6
.GASSHE
1
14
.GASSPC
1
6 6
.DENSI
1
**MOLTRA
.SCHEME
4
.ACTIVE
44..57
.CORE
1..43
**ANALYZE
.MULPOP
*MULPOP
.VECPOP
40..60
.LABEL
SHELL
**MOLECULE
*BASIS
.DEFAULT
dyall.3zp
*SYMMETRY
.NOSYM
**END OF
To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/08D9687D-68D4-48D4-B0D8-62B4C21F969B%40ethz.ch.
Dear Bert,
I have these exact same memory errors in Lucita if I use Dirac19 that's been built with the gnu compilers. My only workaround was to revert back to Dirac17.
best,
-Kirk
To view this discussion on the web visit
https://groups.google.com/d/msgid/dirac-users/CAD5OLBTBWpcXUx8sLuVufdOUuscrLaDq-gNuJqA1R76h30GJcQ%40mail.gmail.com.
On Mar 27, 2021, at 8:14 AM, Peterson, Kirk <kipe...@wsu.edu> wrote:
To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/7EC0B578-C001-4088-BC10-05DF2B3CF94F%40wsu.edu.
Fortunately I had it from a previous build. I could put it on dropbox for you if you're still stuck.
To view this discussion on the web visit
https://groups.google.com/d/msgid/dirac-users/CAD5OLBS8_WOBM-GBVGZF0i9%2BpQtknvu%2B4ULJjewarSgYMSbNeA%40mail.gmail.com.
On Mar 27, 2021, at 9:55 PM, Peterson, Kirk <kipe...@wsu.edu> wrote:
To view this discussion on the web visit https://groups.google.com/d/msgid/dirac-users/ED229C61-1F3C-45C4-A633-99CED567774E%40wsu.edu.
Hi all,
this is resurrecting a previous thread (under a new subject title), but now for Dirac21. Does anyone have a functioning version of Lucita? Both lucita_large and lucita_short test jobs give me a familiar error:
Identifier Start of free memory
=================================
-INI-- 5885249840561
Master node : --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Fri Aug 27 17:26:20 2021
*** error in MEMMAN: memory corrupted. ***
I've had this issue since moving to Dirac19 and got around it by using an old build of Dirac17. Unfortunately I accidentally deleted that build the other day doing some housekeeping....
For Dirac21, I'm compiling a 64-bit integer version with Gnu 10.2.1 and OpenMPI 4.0.2 . Perhaps it's just a matter of building a i*4 version?
thanks in advance,
-Kirk
Dear Dirac experts,
so I built a integer*4 version of Dirac17 to see if this would give me a functioning Lucita code. Now when I run the lucita_short test job I get:
Information about the restricted kinetic balance scheme:
* Default RKB projection:
1: Pre-projection in scalar basis
2: Removal of unphysical solutions (via diagonalization of free particle Hamiltonian)
controlled stop: only int64
FATAL ERROR in test_lucita_wrk_space_offset: memory offset (dynamic memory - static memory) is too big for i*4
K_OFFSET and KBASE_LUCITA: 5889449601119 1049438303
I don't think it's actually a memory issue - here is the top of the output:
** interface to 32-bit integer MPI enabled **
DIRAC serial starts by allocating 100000000 words ( 762.94 MB - 0.745 GB)
of memory out of the allowed maximum of 200000000 words ( 1525.88 MB - 1.490 GB)
Can anyone shed some light on this?
regards, -Kirk
From: "'Peterson, Kirk' via dirac-users" <dirac...@googlegroups.com>
Reply-To: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Date: Friday, August 27, 2021 at 5:32 PM
To: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
--
You received this message because you are subscribed to the Google Groups "dirac-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to
dirac-users...@googlegroups.com.
To view this discussion on the web visit
https://groups.google.com/d/msgid/dirac-users/MWHPR01MB323142DFAD40EEB6FDB5B801D6C99%40MWHPR01MB3231.prod.exchangelabs.com.
Dear Kirk,
On many current computers you need int64 to run LUCITA and LUCIAREL (incl. when called from KRCI), even for small tests. The reason is that in the original pre-Dirac versions all memory allocations for arrays were from a WORK array in a common block. In order not to have this static common block allocation making a lot of memory not usable for the rest of Dirac, we made an ad hoc solution. We calculated the off-set in memory between the two work arrays, allocated WORK(1) in the common block and added this off-set to all WORK(Ksomething) use in LUCI*. Nowadays this off-set is often bigger than 2**31, the largest number in integer*4, this is why one usually needs int64 to run LUCITA or LUCIAREL.
The clean solution would be to rewrite the memory allocation in the LUCITA and LUCIAREL, but that is a lot of work which has so far not been the top priority for any of the developers.
Regards, Hans Jørgen.
To view this discussion on the web visit
https://groups.google.com/d/msgid/dirac-users/7438893B-9BFD-4BF2-99B9-D68C5AB942A0%40wsu.edu.
Dear Hans Jørgen,
thanks, this makes a lot of sense and explains my current error message for the i*4 version I was trying. I guess the original question remains. Is it possible to get a functioning Lucita with the gnu compiler suite (with int64 which is my normal build)?
best regards,
-Kirk
To view this discussion on the web visit
https://groups.google.com/d/msgid/dirac-users/D4DE8215-07B1-47F1-9E35-15704ED0A30F%40sdu.dk.