dirac interface-- Fatal error in mrcc.

Dear Kallay,
I use MRCC2015. I try to use ciguess to define exicited state. My MINP is
Input file:

iface=dirac
calc=CCSD
mem=7500MB
symm=0
nstate=2
ciguess=on
1
1 1 7 6 1.0
refdet=vector
1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

but fatal error in mrcc.
"1
1 1 7 6 1.0
"
should be no problem, because it works good in mrcc2013 and older version. I cannot understand what's wrong.
Thank you very much for your help!

Could you please also attach the entire output file and the Dirac input files?

Sorry , I should do that first.

MINP

iface=dirac
calc=CCSD
mem=7500MB
symm=0
nstate=2
ciguess=on
1
1 0 7 6 1.0
refdet=vector
1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0


Out

**********************************************************************
MRCC program system
**********************************************************************

Written by
Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki,
Lorant Szegedy, Bence Ladoczki, and Gyula Samu

Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics
Budapest P.O.Box 91, H-1521 Hungary

www.mrcc.hu

************************ 2015-09-23 14:01:36 *************************
Executing minp...

Reading input from MINP...

Input file:

iface=dirac
calc=CCSD
mem=7500MB
symm=0
nstate=2
ciguess=on
1
1 0 7 6 1.0
refdet=vector
1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0


Checking keyword combinations...

Keywords:

active=none
agrid=LD0006-LD0302
basis=
basopt=off
bpcompo=0.985
bpcompv=0.98
calc=ccsd
ccprog=mrcc
cctol=6
charge=0
cialg=disk
ciguess=on
cmpgrp=auto
core=frozen
dboc=off
dendec=cholesky
dens=0
dfalg=invsqrt
dfbasis_cor=none
dfbasis_scf=none
dfintran=ovirt
dft=off
diag=david
domrad=10.d0
drpaalg=fit
ecp=auto
edisp=off
epert=none
eps=0.975
excrad=1e30
excrad_fin=1e30
freq=0.0
gauss=spher
geom=zmat
gopt=off
ghost=none
gtol=7
hamilton=dc
iface=dirac
intalg=auto
itol=10
lcorthr=loose
lmp2dens=on
lnoepso=3e-5
lnoepsv=1e-6
localcc=off
maxact=off
maxex=0
bfbasis=none
mem=7500mb
molden=on
mult=
nacto=0
nactv=0
naf_cor=off
naf_scf=off
nafalg=albe
nchol=auto
nstate=2
nsing=0
ntrip=0
occ=
optalg=
optmaxit=50
opttol=1e-6
orblocc=off
orbloco=off
orblocv=off
osveps=1e-3
ovirt=off
ovosnorb=80.0
popul=off
qmmm=off
refdet=vector
rest=0
rgrid=gc
rohftype=standard
scspe=1.d0
scsps=1.2d0
scspt=0.33333333333333
scfalg=auto
scfdamp=off
scfdiis=on
scfdiis_end=50
scfdiis_start=1
scfdiis_step=1
scfdtol=10
scfext=10
scfiguess=sad
scflshift=off
scfmaxit=50
scftype=
scftol=6
spairtol=1e-4
steptol=1e-4
symm=0
talg=occ
test=off
tprint=off
uncontract=off
unit=angs
verbosity=2
wpairtol=0.100000000E-05

************************ 2015-09-23 14:01:37 *************************
Executing goldstone...

Generation of CC equations in terms of H and T...
Generation of antisymmetrized Goldstone diagrams...
Number of diagrams in T^1 equations: 14
Number of diagrams in T^2 equations: 31
Translation of diagrams to factorized equations...
Optimizing intermediate calculation...
Optimizing right-hand EOMCC calculation...
Number of floating-point operations per iteration step: 7.6471E+09
Probable CPU time per iteration step (hours): 0.08
Required memory (Mbytes): 83538.7
Number of intermediates: 84
Number of intermediates to be stored: 36
Length of intermediate file (Mbytes): 2913.9

************************ 2015-09-23 14:01:37 *************************
Executing xmrcc...

**********************************************************************
CC( 2 ) calculation


Allocation of3750.0 Mbytes of memory...
Number of spinorbitals: 328
Number of alpha electrons: 11
Number of beta electrons: 0
z-component of spin: 5.5
Spatial symmetry is not used.
Convergence criterion: 1.0E-06
Construction of occupation graphs...
Number of 0 -fold excitations: 1
Number of 1 -fold excitations: 1683
Number of 2 -fold excitations: 639540
Total number of configurations: 641224
Calculation of coupling coefficients...
Length of intermediate file (Mbytes): 1555.8

======================================================================

======================================================================

Memory requirements /Mbyte/:
Minimal Optimal
Real*8: 8049.0464 11342.8961
Integer: 1.2244
Total: 8050.2709 11344.1205


************************ 2015-09-23 14:01:38 *************************
Executing goldstone...

Generation of MRCC equations in terms of H and T...
Generation of antisymmetrized Goldstone diagrams...
Number of diagrams in T^1 equations: 14
Number of diagrams in T^2 equations: 31
Translation of diagrams to factorized equations...
Number of restricted diagrams in T^1 equations: 28
Number of restricted diagrams in T^2 equations: 106
Optimizing intermediate calculation...
Optimizing right-hand EOMCC calculation...
Number of floating-point operations per iteration step: 2.1481E+09
Probable CPU time per iteration step (hours): 0.02
Required memory (Mbytes): 83538.7
Number of intermediates: 204
Number of intermediates to be stored: 93
Length of intermediate file (Mbytes): 2832.8

************************ 2015-09-23 14:01:38 *************************
Executing xmrcc...

**********************************************************************
MRCC( 2 ) calculation


Allocation of3750.0 Mbytes of memory...
Number of spinorbitals: 328
Number of alpha electrons: 11
Number of beta electrons: 0
Number of active particles: 160
Number of active holes: 0
z-component of spin: 5.5
Spatial symmetry is not used.
Convergence criterion: 1.0E-06
Construction of occupation graphs...
Number of 0 -fold excitations: 1
Number of 1 -fold excitations: 1683
Number of 2 -fold excitations: 639540
Total number of configurations: 641224
Calculation of coupling coefficients...
Length of intermediate file (Mbytes): 2912.3

======================================================================

======================================================================

Memory requirements /Mbyte/:
Minimal Optimal
Real*8: 1853.5468 7049.0646
Integer: 1.4753
Total: 1855.0220 7050.5399


************************ 2015-09-23 14:01:38 *************************
Executing mrcc...

**********************************************************************
LR-CCSD calculation


OpenMP parallel version is running.
Number of CPUs: 40
Allocation of 7049.1 Mbytes of memory...
Number of spinors: 164
Number of electrons: 11
Number of active particles: 160
Number of active holes: 0
z-component of spin: 5.5
Spatial symmetry is not used.
Convergence criterion: 1.0E-06
Construction of occupation graphs...
Number of 0-fold excitations: 1
Number of 1-fold excitations: 1683
Number of 2-fold excitations: 639540
Total number of determinants: 641224
Calculation of coupling coefficients...
Initial cluster amplitudes are generated.
Length of intermediate file (Mbytes): 2912.3
Reading integral list from files MRCONEE and MDCINT...
Sorting integrals...
Energy of reference determinant [au]: -5593.020758654564
Calculation of diagonal elements of Hamiltonian...
Reading initial guess from unit 57...

Fatal error in mrcc.
Program will stop.

************************ 2015-09-23 14:02:24 *************************
Error at the termination of mrcc.
**********************************************************************

Attached file

Please note that the second number in the excitation string specified for keyword ciguess must be 1 (see the description of ciguess in the manual). That is:

ciguess=on
1
1 1 7 6 1.0

Dear Kallay,

Thank you. I have solved the problem. Two things need be careful,
first, fort.57 need to be print correctly, second, OMP_NUM_THREADS need to be define because the default value may cause the code broke.

Besides, in MRCC2014 and MRCC2015 It would better to start with dmrcc, which yields fort.56 and fort.57 files according to MINP. In MRCC2013 and old version, I used to write fort. 56 and fort.57 directly and start with goldstone, xmrcc and mrcc.
I feel there are a little difference between MRCC2014/2015 and the old version for dirac interface user.

Best regards

yanmei