The CV jobs can not finished.

[linwanhsing]

Dear Dr. Tadano,

As I take the Cross validation calculation by running the different sets of CV calculations separately, several hours later, each job always suspend at "CV = -1: Manual CV mode. Validation data is read from DFSET_CV" in the log file.

Could you please help me to solve this problem?

Thanks.

Some details as below.

Program ALM Ver. 1.2.0
Number of OpenMP threads = 1

more abc_alm_cvset1.in
&general
PREFIX = abc222_cvset1
MODE = optimize
NAT = 48; NKD = 3
KD =a b c
/

&interaction
NORDER = 3 # up to quartic
NBODY = 2 3 3
/

&cutoff
- None 10 10 10
/

&optimize
LMODEL = enet
NDATA = 100
DFSET = DFSET_randomQ
FC2XML = ../2_generate_config/abc222_harmonic.xml

CV = -1 # manual CV
L1_RATIO = 1.0 # LASSO
CV_MINALPHA = 1.0e-4
CV_MAXALPHA = 0.2
CV_NALPHA = 30

STANDARDIZE = 1
CONV_TOL = 1.0e-4

SKIP = 1-25
NSTART_CV = 1
NEND_CV = 25
/

&cell
1.89 # factor in Bohr unit
...

tail -20 abc_alm_cvset1.log
25 entries will be used for validation.

Total Number of Parameters : 22239
Total Number of Free Parameters : 2652

Elastic-net cross-validation with the following parameters:
L1_RATIO = 1
CV = -1
CV_MINALPHA = 0.0001 CV_MAXALPHA = 0.2
CV_NALPHA = 30
CONV_TOL = 0.0001
MAXITER = 10000
ENET_DNORM = 1

STANDARDIZE = 1 : Standardization will be performed for matrix A and vector b.
The ENET_DNORM-tag will be neglected.

CV = -1: Manual CV mode.
Validation data is read from DFSET_CV {This is the last line}.

[ttadano]

I recommend that you upgrade ALAMODE to the latest version. If the problem still occurs in v. 1.5.0, please let us know.

[linwanhsing]

Dear Dr. Tadano,

Thanks for your answer. While the same problem still occurs in v. 1.5.0 for both way as below.

1. the AIMD method for CV
$ more abc_alm_cv.in
&general
PREFIX = abc222
MODE = optimize
NAT = 48; NKD = 3
KD = a b c
/

&interaction
NORDER = 3 # 1: harmonic, 2: cubic, ..
NBODY = 2 3 3
/

&cutoff
- None 15.0 9.0
/

&optimize
LMODEL = enet
NDATA = 80
DFSET = DFSET_AIMD_random
FC2XML = abc222_harmonic.xml

CV = 4 # split the DFSET to 4 sets and perform CV
L1_RATIO = 1.0 # LASSO
CV_MINALPHA = 1.0e-8
CV_MAXALPHA = 0.01
CV_NALPHA = 30

STANDARDIZE = 1
CONV_TOL = 1.0e-8

! STOP_CRITERION = 30
/

&cell
1.89 # factor in Bohr unit
...

$ more abc_alm_cv.log

Program ALM
Ver. 1.5.0

Number of OpenMP threads = 1
...

$ tail abc_alm_cv.log

STANDARDIZE = 1 : Standardization will be performed for matrix A and vector b.
The ENET_DNORM-tag will be neglected.

CV > 0: Automatic CV mode.

Start 4-fold CV with 80 Datasets

SET : 1 (the last line)

2. the random method for CV
$ more abc_alm_cvset1.in
&general
PREFIX = abc222_cvset1
MODE = optimize
NAT = 48; NKD = 3
KD = a b c
/

&interaction
NORDER = 3 # up to quartic
NBODY = 2 3 3
/

&cutoff
- None None 10.0
/

&optimize
LMODEL = enet
NDATA = 100
DFSET = DFSET_randomQ
FC2XML = abc222_harmonic.xml

CV = -1 # manual CV
L1_RATIO = 1.0 # LASSO
CV_MINALPHA = 1.0e-8
CV_MAXALPHA = 0.2
CV_NALPHA = 30

STANDARDIZE = 1
CONV_TOL = 1.0e-5

SKIP = 1-25
NSTART_CV = 1
NEND_CV = 25
/

&cell
1.89 # factor in Bohr unit
...

$ more abc_alm_cvset1.log
Program ALM
Ver. 1.5.0

Number of OpenMP threads = 1

$ tail abc_alm_cvset1.log
MAXITER = 10000
STOP_CRITERION = 5
ENET_DNORM = 1

STANDARDIZE = 1 : Standardization will be performed for matrix A and vector b.
The ENET_DNORM-tag will be neglected.

CV = -1: Manual CV mode.
Validation data is read from DFSET_CV (the last line)

The regular POTCAR used in the VASP calculations.

However, the 7.6_anharm_IFCs/3_cv/si_alm_cvset2.in can be finished by ALAMODE/1.2.0.

[ttadano]

Thank you for the report.

Unfortunately, it is difficult to identify the origin of the issue. That could be a bug in the code or a large memory requirement. If you don't mind, please send the input files to @ttadano via email to investigate the issue.

[ttadano]

After some investigations using the input files obtained from @linwanhsing, the above issue has been resolved by setting FCSYM_BASIS = C.

If you face a similar issue related to 'boost::exception_detail::clone_impl<boost::exception_detail::error_info_injector<std::out_of_range> >', please try FCSYM_BASIS = C.

[linwanhsing]

Dear Dr. Tadano,

The Cross validation calculation of the AIMD random method has been finished with your helpful suggestion, and the finite temperture phonon dispersion obtained.

Thanks a lot.