Hello,
I would like to report what seems to be a bug with CC3.
I try to reproduce some results from this paper, so I run this .dal on the geometry of water:
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**DALTON INPUT
.DIRECT
.RUN RESPONSE
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CC3
*CCFOP
.DIPMOM
*CCQR
.STATIC
.DIPOLE
**END OF DALTON INPUT
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*******************************************************************
* *
*---- OUTPUT FROM COUPLED CLUSTER RESPONSE -------------*
* *
*---------- CALCULATION OF FIRST ORDER PROPERTIES >---------*
* *
*******************************************************************
+-------------------------------+
! Coupled Cluster model is: CC3 !
+-------------------------------+
RPA: call cceq_str
RPA: exit cceq_str
CC_FOP> Norm of RHS vector: 0.0000000000000000
Skipped solving for orbital relax. vector
-----------------------------------------
Equations converged to residual less than: 0.000010
CCFOP: call CC_D1AO to recalc the 1e Density
I/O ERROR IN GETWA2:
FILE:DPTAB
UNIT: 5
IADR: 1
LEN : 2
IERR: -5
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Feb 4 09:24:36 2016
Host name : chim13-cptrx04.chimie.fundp.ac.be
Reason: I/O ERROR IN GETWA2.
Total CPU time used in DALTON: 0.06 seconds
Total wall time used in DALTON: 0.16 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CC_D1AO
5 CC_FOP
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
No problem to get the CC3 energy, but I'm unable to get any property. According to this topic, the solution is to use 64 bits integer, but this is the case (I recompile the code to activate them):
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Compilation information
-----------------------
Who compiled | pbeaujea
Host | chim13-cptrx04.chimie.fundp.ac.be
System | Linux-3.13.0-37-generic
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /usr/bin/gfortran
Fortran compiler version | GNU Fortran (Ubuntu 4.8.4-2ubuntu1~14.04) 4.8.4
C compiler | /usr/bin/gcc
C compiler version | gcc (Ubuntu 4.8.4-2ubuntu1~14.04) 4.8.4
C++ compiler | /usr/bin/g++
C++ compiler version | g++ (Ubuntu 4.8.4-2ubuntu1~14.04) 4.8.4
BLAS | /usr/lib/libblas.so
LAPACK | /usr/lib/liblapack.so
Static linking | OFF
Last Git revision | 693735158eee69ff73df6846b9911e94803b8d7a
Configuration time | 2016-02-03 22:08:50.398132
No problem with CCS, CC2 or CCSD, on the other hand.
I reproduce this error with both Dalton 2015.1 and 2016, not compiled with MPI, and I also have this bug with the code I compile on my personal computer or the cluster of my university (I use gfortran in each case). Also, I try with different basis sets (here it is with STO-3G, so not a basis set effect, it seems).
Any idea on what is going on ? (I'm not very fluent in fortran, so I will try to read the source code of this "GETWA2"', but I don't promise that something will come out).
Thanks in advance,
P. Beaujean