The CCSD(T) single-point energy parallel calculations with the TURBOMOLE v. 6.4 for smaller structures run normally, but sometimes they stop at the stage of CCSD energy.
time in total cpu: 6 d 3 h 41 min wall: 1 d 18 h 42 min ratio: 3.5
*********************************************************************
* *
* UHF energy : -742.0769098879 *
* correlation energy : -2.3636839479 *
* *
* Final CCSD energy : -744.4405938358 *
* *
* D1 diagnostic : 0.0474 *
* *
*********************************************************************
The ricc2 module seems to go on running, as indicated by top command. However, the scratch files and other files are not modified, with only exception of the file statistics.ricc2, where the same lines are added.
The directory seems as follows:
-rw-r--r-- 1 r1639 jsu 71184 2012-09-18 11:47 alles.cc
-rw-r--r-- 1 r1639 jsu 2863105 2012-09-18 11:47 alpha
-rw-r--r-- 1 r1639 jsu 3323 2012-09-18 11:41 auxbasis
-rw-r--r-- 1 r1639 jsu 2603 2012-09-18 11:41 basis
-rw-r--r-- 1 r1639 jsu 2863105 2012-09-18 11:47 beta
-rw-r--r-- 1 r1639 jsu 12444557760 2012-09-20 06:57 CC3_KMATAA
-rw-r--r-- 1 r1639 jsu 11940603840 2012-09-20 07:18 CC3_KMATAB
-rw-r--r-- 1 r1639 jsu 12523072320 2012-09-20 07:36 CC3_KMATBA
-rw-r--r-- 1 r1639 jsu 12015938880 2012-09-20 08:01 CC3_KMATBB
-rw-r--r-- 1 r1639 jsu 1688063040 2012-09-20 06:57 CC3_LMATAA
-rw-r--r-- 1 r1639 jsu 1619703360 2012-09-20 07:36 CC3_LMATAB
-rw-r--r-- 1 r1639 jsu 1609548480 2012-09-20 07:18 CC3_LMATBA
-rw-r--r-- 1 r1639 jsu 1544368320 2012-09-20 08:01 CC3_LMATBB
-rw-r--r-- 1 r1639 jsu 745561176 2012-09-20 08:01 CC3XIAJBAA
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-20 08:01 CC3XIAJBAB
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-20 08:01 CC3XIAJBBA
-rw-r--r-- 1 r1639 jsu 686385920 2012-09-20 08:02 CC3XIAJBBB
-rw-r--r-- 1 r1639 jsu 108829904 2012-09-20 04:36 CCBAI_INTEA
-rw-r--r-- 1 r1639 jsu 104422736 2012-09-20 04:36 CCBAI_INTEB
-rw-r--r-- 1 r1639 jsu 108829904 2012-09-20 04:36 CCBAIRSTINTA
-rw-r--r-- 1 r1639 jsu 104422736 2012-09-20 04:36 CCBAIRSTINTB
-rw-r--r-- 1 r1639 jsu 802304176 2012-09-18 11:48 CCBBA_INTEA
-rw-r--r-- 1 r1639 jsu 812459824 2012-09-18 11:48 CCBBA_INTEB
-rw-r--r-- 1 r1639 jsu 1058581568 2012-09-20 04:52 CCBFINTR0_AA
-rw-r--r-- 1 r1639 jsu 1972811104 2012-09-20 05:30 CCBFINTR0_AB
-rw-r--r-- 1 r1639 jsu 963465888 2012-09-20 05:04 CCBFINTR0_BB
-rw-r--r-- 1 r1639 jsu 108829904 2012-09-18 11:48 CCBIA_INTEA
-rw-r--r-- 1 r1639 jsu 104422736 2012-09-18 11:48 CCBIA_INTEB
-rw-r--r-- 1 r1639 jsu 108829904 2012-09-18 11:48 CCBIARSTINTA
-rw-r--r-- 1 r1639 jsu 104422736 2012-09-18 11:48 CCBIARSTINTB
-rw-r--r-- 1 r1639 jsu 14762416 2012-09-18 11:48 CCBIJ_INTEA
-rw-r--r-- 1 r1639 jsu 13421104 2012-09-18 11:48 CCBIJ_INTEB
-rw-r--r-- 1 r1639 jsu 14762416 2012-09-20 04:36 CCBJI_INTEA
-rw-r--r-- 1 r1639 jsu 13421104 2012-09-20 04:36 CCBJI_INTEB
-rw-r--r-- 1 r1639 jsu 1351376072 2012-09-20 05:47 CC_CINTR0_AA
-rw-r--r-- 1 r1639 jsu 1505248712 2012-09-20 06:03 CC_CINTR0_BB
-rw-r--r-- 1 r1639 jsu 1908896 2012-09-18 11:48 CC_CORE_E2IN
-rw-r--r-- 1 r1639 jsu 1122000 2012-09-18 11:48 CC_CORE_FOCK
-rw-r--r-- 1 r1639 jsu 213740 2012-09-20 06:32 CCD0---------0
-rw-r--r-- 1 r1639 jsu 745561176 2012-09-20 06:31 CCD0---------0-dAA
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-20 06:32 CCD0---------0-dAB
-rw-r--r-- 1 r1639 jsu 686385920 2012-09-20 06:31 CCD0---------0-dBB
-rw-r--r-- 1 r1639 jsu 1486433288 2012-09-20 05:47 CC_DINTR0_AA
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-20 06:01 CC_DINTR0_AB
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-20 05:48 CC_DINTR0_BA
-rw-r--r-- 1 r1639 jsu 1368481928 2012-09-20 06:03 CC_DINTR0_BB
-rw-r--r-- 1 r1639 jsu 1607824 2012-09-20 06:03 CCE12_INTMA
-rw-r--r-- 1 r1639 jsu 1628176 2012-09-20 06:03 CCE12_INTMB
-rw-r--r-- 1 r1639 jsu 13993232 2012-09-20 05:31 CC_GAMAR0_AA
-rw-r--r-- 1 r1639 jsu 24865352 2012-09-20 05:31 CC_GAMAR0_AB
-rw-r--r-- 1 r1639 jsu 11578728 2012-09-20 05:31 CC_GAMAR0_BB
-rw-r--r-- 1 r1639 jsu 109048 2012-09-20 05:31 CCHIA_INTMA
-rw-r--r-- 1 r1639 jsu 104632 2012-09-20 05:31 CCHIA_INTMB
-rw-r--r-- 1 r1639 jsu 745561176 2012-09-18 11:48 CCIAJB_INTAA
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-18 11:49 CCIAJB_INTAB
-rw-r--r-- 1 r1639 jsu 686385920 2012-09-18 11:49 CCIAJB_INTBB
-rw-r--r-- 1 r1639 jsu 213740 2012-09-20 04:36 CCR0--1--1---0
-rw-r--r-- 1 r1639 jsu 745561176 2012-09-20 04:31 CCR0--1--1---0-dAA
-rw-r--r-- 1 r1639 jsu 1426238792 2012-09-20 04:36 CCR0--1--1---0-dAB
-rw-r--r-- 1 r1639 jsu 686385920 2012-09-20 04:33 CCR0--1--1---0-dBB
-rw-r--r-- 1 r1639 jsu 2321792 2012-09-18 11:47 CC_TRMOCAO
-rw-r--r-- 1 r1639 jsu 6714048 2012-09-20 06:32 CC_TRMOSAO
-rw-r--r-- 1 r1639 jsu 6714048 2012-09-20 06:32 CCTRNMTSZO
-rw-r--r-- 1 r1639 jsu 7968040 2012-09-18 11:47 CCVPQ_ISQR
-rw-r--r-- 1 r1639 jsu 2502 2012-09-18 11:48 control
-rw-r--r-- 1 r1639 jsu 26430 2012-09-18 11:41 coord
-rw-r--r-- 1 r1639 jsu 21004 2012-09-18 11:47 dscf.out
-rw-r--r-- 1 r1639 jsu 124 2012-09-18 11:47 energy
-rw-r--r-- 1 r1639 jsu 487 2012-09-20 06:32 restart.cc
-rw-r--r-- 1 r1639 jsu 18537 2012-09-20 06:32 ricc2.out
-rw-r--r-- 1 r1639 jsu 29507 2012-09-18 11:47 statistics
-rw-r--r-- 1 r1639 jsu 8654978290 2012-10-02 14:40 statistics.ricc2
-rw-r--r-- 1 r1639 jsu 96 2012-09-18 11:47 syminfo
-rw-r--r-- 1 r1639 jsu 2136 2012-09-18 11:41 turbo_smp.sh
Calculations were carried out with 4 cores on the 12-core node using 11 Gb main memory. Total size of files is approx. 84Gb. This is not a limit of disc space and the used local /tmp area was not full.
The structure is rather large:
type atoms prim cont basis
---------------------------------------------------------------------------
n 1 72 52 TZVP [7s6p4d1f|8s6p5d3f]
c 10 72 52 TZVP [7s6p4d1f|8s6p5d3f]
f 3 72 52 TZVP [7s6p4d1f|8s6p5d3f]
h 18 23 15 TZVP [4s2p1d|4s3p2d]
---------------------------------------------------------------------------
total: 32 1422 998
---------------------------------------------------------------------------
total number of primitive shells : 75
total number of contracted shells : 378
total number of cartesian basis functions : 1114
total number of SCF-basis functions : 998
Triplet state was calculated. Frozen core approximatiion was used.
What is wrong with ricc2? Are there any size restrictions?
