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[scemama]

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[mmutugi]

Error with qp_e_conv_fci exeutable:

I am trying to create the gnu plot of the convergence of energies in the ezfio file. I end up getting this error:

|hcn.ezfio>
(base) [mm207@nlogin3 QC_sample]$ qp_e_conv_fci hcn.ezfio

Possible choices:
*

• attachement_orb
• cas_based_density
• cas_based_on_top
• cas_complete
• casscf
• ccsd
• ccsd_space_orb
• ccsd_spin_orb
• cipsi_orb_opt
• cis
• cisd
• debug_gradient_list_opt
• debug_gradient_opt
• debug_hessian_list_opt
• debug_hessian_opt
• diagonalize_h
• example_casscf_multistate.sh
• export_trexio
• fci
• fcidump
• fcidump_pyscf
• four_idx_transform
• get_energy
• hcore_guess
• huckel_guess
• import_integrals_ao_periodic
• import_mo_coef_periodic
• import_trexio_determinants
• import_trexio_integrals
• ks_scf
• lccsd
• molden
• mp2
• orb_opt
• print_ci_vectors
• print_dipole
• print_energy
• print_hamiltonian
• print_mos
• print_scf_int
• print_sorted_wf_coef
• print_var_energy
• print_wf
• print_wf_qp_edit
• properties
• pt2
• rotate_mos
• rs_ks_scf
• save_natorb
• save_natorb_no_ov_rot
• save_natorb_no_ref
• save_one_e_dm
• save_ortho_mos
• scf
• sort_by_fock_energies
• sort_wf
• swap_mos
• test_2_rdm
• test_dav
• test_proj_op
• truncate_wf
• write_integrals_erf
  Fatal error: exception Failure("Executable print_e_conv not found")
  1
  "hcn.ezfio.1.conv.plt", line 7: warning: Skipping unreadable file "hcn.ezfio.1.conv"
  "hcn.ezfio.1.conv.plt", line 7: warning: Skipping unreadable file "hcn.ezfio.1.conv"
  "hcn.ezfio.1.conv.plt", line 7: No data in plot

Does anyone have an idea what is going on? I followed everything per the tutorial, but this command works for the tutorial video but not me. I am using M1 pro MacBook pro, but QP is running virtually on a nots Cluster comp.

[scemama]

Hello!
this video is quite old now: a few things have changed and this script doesn't exist any more.
Instead, you can use the qp_extract_cipsi_data.py which should do the same thing.
For example:

$ qp_extract_cipsi_data.py Ne.ezfio
# Energy  PT2   PT2_err  rPT2  rPT2_err  exFCI

# 00002.json
        1    -128.48877555  -2.316755e-01  0.000000e+00  -2.220122e-01  0.000000e+00        0.00000000
       10    -128.52093385  -1.799493e-01  0.000000e+00  -1.746853e-01  0.000000e+00     -128.63963121
       22    -128.54225494  -1.512867e-01  0.000000e+00  -1.478027e-01  0.000000e+00     -128.65948006
       45    -128.57519487  -1.131941e-01  0.000000e+00  -1.113634e-01  0.000000e+00     -128.67586381
       96    -128.61240199  -7.081671e-02  0.000000e+00  -7.020026e-02  0.000000e+00     -128.67585556
      194    -128.64357792  -3.719150e-02  0.000000e+00  -3.701231e-02  0.000000e+00     -128.67834635
      389    -128.66513696  -1.483393e-02  0.000000e+00  -1.480597e-02  0.000000e+00     -128.67951134
      782    -128.67478539  -4.531657e-03  0.000000e+00  -4.529609e-03  0.000000e+00     -128.67903822
     1565    -128.67703402  -2.129777e-03  0.000000e+00  -2.129441e-03  0.000000e+00     -128.67902903
     3132    -128.67763478  -1.466193e-03  0.000000e+00  -1.466037e-03  0.000000e+00     -128.67896236
     6270    -128.67813787  -9.246551e-04  1.027342e-06  -9.245937e-04  1.027274e-06     -128.67899697
    12544    -128.67857205  -4.669913e-04  8.313622e-07  -4.669759e-04  8.313348e-07     -128.67901511
    25089    -128.67892167  -1.054715e-04  0.000000e+00  -1.054708e-04  0.000000e+00     -128.67902367
    50183    -128.67901808  -7.238281e-06  0.000000e+00  -7.238278e-06  0.000000e+00     -128.67902519

If you redirect the output to a file, you should be able to plot it using gnuplot.

Thanks for letting us know about this problem :-)

[mmutugi]

Is this a glitch in the code or is it my problem?

I am running CIPSI calculations along a dissociation curve for Be2 in different basis sets. So far, 6-31g had no issue, cc-pVDZ, cc-pVTZ as well. cc-pVQZ however returns this error when I initiate qp run fci:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
*** Error in `/home/mm207/qp2/src/fci/fci': free(): invalid next size (normal): 0x00007f207e9311f0 ***

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
======= Backtrace: =========
/lib64/libc.so.6(+0x81489)[0x7f20a59ca489]
/home/mm207/qp2/src/fci/fci[0x5735b8]
/home/mm207/qp2/src/fci/fci[0x575e51]
/home/mm207/qp2/src/fci/fci[0x57c749]
/home/mm207/qp2/src/fci/fci[0x43b28c]
/opt/apps/software/GCCcore/12.3.0/lib64/libgomp.so.1(+0x1ddbe)[0x7f20ada9edbe]
/lib64/libpthread.so.0(+0x7dd5)[0x7f20a8186dd5]
/lib64/libc.so.6(clone+0x6d)[0x7f20a5a46ead]

[scemama]

Hello,
please give more context. For example:

• how much RAM you have on the machine
• which linux distribution you use
• the SHA of the git commit
• when does it happen? beginning, middle, end? What what is printed by the program before the crash?
• how many cores are you using?
• which compiler did you use?
• etc...
  thanks

[mmutugi]

• I am running on a cluster with 80G.
• Running RedHat Enterprise
  -Commit:
  commit 425e7e4
  Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
  Date: Thu May 2 16:22:01 2024 +0200

-So this error shows up in the fci calculation after a couple of determinants. The first few run smoothly but then all of a sudden that happens, mostly around N_det ≈ 378. This only happens in cc-pVQZ and I have been running using similar procedures and facilities for other basis sets with no issues.

Note I am using a M1 Pro Macbook pro to sign into the cluster. The compiler used is gfortran_mkl.cfg.

The full output file is here:

Date: 06/06/2024 11:17:14
===============
Quantum Package
===============
Git Commit: Changed symetric_fock_tc into symmetric_fock_tc
Git Date  : Thu May 2 16:22:01 2024 +0200
Git SHA1  : 425e7e4ee0ac740220bb921ba7a607836b1acffe
EZFIO Dir : Be_qz.ezfio
Task server running : tcp://192.168.151.241:59629
* mo_num                                                       110
 MO map initialized:              18638565
.. >>>>> [ IO READ: mo_class ] <<<<< ..
* N_int                                                          2
 AO map initialized :              48713385
 Providing the AO integrals
.. >>>>> [ RES  MEM :          0.011 GB ] [ VIRT MEM :          1.377 GB ] <<<<< ..
.. >>>>> [ WALL TIME:           0.06  s ] [ CPU  TIME:           0.18  s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
      Atom          Charge          X            Y            Z 
================ ============ ============ ============ ============
Be                   4.000000     0.000000     0.000000     0.000000
Be                   4.000000     0.000000     0.000000     1.200000
================ ============ ============ ============ ============
Minimal interatomic distance found:       1.2000 Angstrom
 Sorting the map
 AO integrals provided:
  Size of AO map :            139.75582695007324      MB
  Number of AO integrals :             11673137
  cpu  time :   134.68003400000001      s
  wall time :   20.832449354231358      s  ( x    6.4649159448283804       )
 
 AO -> MO integrals transformation
 ---------------------------------
 
* Total available memory (GB)                                   31
* Target maximum memory (GB)                                    31
 Read  mo_coef
 Getting AOs
 1st transformation
 2nd transformation
 3rd transformation
 4th transformation
 Molecular integrals provided:
  Size of MO map              441.56984329223633      MB
  Number of MO integrals:              17651399
  cpu  time :   63.057507000000015      s
  wall time :   12.289921194314957      s  ( x    5.1308308656339481      )
 * mo_label          Canonical
* Number of determinants                                         1
 Providing the one-electron integrals
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
.. >>>>> [ RES  MEM :          2.068 GB ] [ VIRT MEM :          4.005 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.07  s ] [ CPU  TIME:         214.66  s ] <<<<< ..
* Nuclear repulsion energy                           7.055696142282803    
* Number of configurations                                       1
.. >>>>> [ RES  MEM :          2.068 GB ] [ VIRT MEM :          4.005 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.07  s ] [ CPU  TIME:         214.69  s ] <<<<< ..
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.068 GB ] [ VIRT MEM :          4.005 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.07  s ] [ CPU  TIME:         214.70  s ] <<<<< ..
* Energy of state    1                              -28.73094191809195    
* S^2 of state    1                                  0.000000000000000    
* Saved determinants                                             1
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.068 GB ] [ VIRT MEM :          4.005 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.09  s ] [ CPU  TIME:         214.75  s ] <<<<< ..
* Number of generators                                           1
* Number of comb teeth                                           1
* Number of active   MOs                                       110
* Number of inactive MOs                                         0
* Number of core     MOs                                         0
* Number of virtual  MOs                                         0
* Number of deleted  MOs                                         0
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                             1
* Number of unique alpha determinants                            1
.. >>>>> [ RES  MEM :          2.068 GB ] [ VIRT MEM :          4.005 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.09  s ] [ CPU  TIME:         214.76  s ] <<<<< ..
* Number of selectors                                            1
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.73094191809195    
* Estimated memory/thread (Gb)                      0.1490116119384766E-06
 Active MOs:
           1           2           3           4           5           6           7           8           9          10          11          12          13          14          15          16          17          18          19          20          21          22          23          24          25          26          27          28          29          30          31          32          33          34          35          36          37          38          39          40          41          42          43          44          45          46          47          48          49          50          51          52          53          54          55          56          57          58          59          60          61          62          63          64          65          66          67          68          69          70          71          72          73          74          75          76          77          78          79          80          81          82          83          84          85          86          87          88          89          90          91          92          93          94          95          96          97          98          99         100         101         102         103         104         105         106         107         108         109         110
 Overlap of perturbed states:
  0.53236492193510865     
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.3333722242637362E-12
 
Summary at N_det =            1
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.73094192
# PT2            -0.21229333     0.00000000
# rPT2           -0.13853967     0.00000000
#
# E+PT2         -28.94323525     0.00000000
# E+rPT2        -28.86948159     0.00000000
# ============ =============================
 
 N_det             =            1
 N_states          =            1
 N_cfg             =            1
 N_csf             =            1
 
 * State            1
 < S^2 >         =    0.0000000000000000     
 E               =   -28.730941918091947     
 Variance        =    1.0537585533769043       +/-    0.0000000000000000     
 PT norm         =   0.72963341613107924       +/-    0.0000000000000000     
 PT2             =  -0.21229333008839785       +/-    0.0000000000000000     
 rPT2            =  -0.13853966966322132       +/-    0.0000000000000000     
 E+PT2           =   -28.943235248180343       +/-    0.0000000000000000     
 E+rPT2          =   -28.869481587755168       +/-    0.0000000000000000     
 
 -----
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.069 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.25  s ] [ CPU  TIME:         214.94  s ] <<<<< ..
* Energy of state    1                              -28.83684873294716    
* S^2 of state    1                                  0.000000000000000    
* Saved determinants                                             5
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.069 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.27  s ] [ CPU  TIME:         215.01  s ] <<<<< ..
* Number of generators                                           5
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                             5
* Number of unique alpha determinants                            5
.. >>>>> [ RES  MEM :          2.069 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.27  s ] [ CPU  TIME:         215.01  s ] <<<<< ..
* Number of selectors                                            5
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.83684873294716    
* Estimated memory/thread (Gb)                      0.7450580596923828E-06
 Overlap of perturbed states:
  0.19441453027383773     
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.4070877650819694    
 
Summary at N_det =            5
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.83684873
# PT2            -0.18423891     0.00000000
# rPT2           -0.15425039     0.00000000
#
# E+PT2         -29.02108764     0.00000000
# E+rPT2        -28.99109912     0.00000000
# ============ =============================
 
 N_det             =            5
 N_states          =            1
 N_cfg             =            5
 N_csf             =            5
 
 * State            1
 < S^2 >         =    0.0000000000000000     
 E               =   -28.836848732947164     
 Variance        =    1.0926371404550159       +/-    0.0000000000000000     
 PT norm         =   0.44092463105823171       +/-    0.0000000000000000     
 PT2             =  -0.18423890641447280       +/-    0.0000000000000000     
 rPT2            =  -0.15425038941232003       +/-    0.0000000000000000     
 E+PT2           =   -29.021087639361635       +/-    0.0000000000000000     
 E+rPT2          =   -28.991099122359483       +/-    0.0000000000000000     
 
 -----
Extrapolated energies
------------------------
 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1385        -27.79703848
 =========== ===================
 
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.069 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.31  s ] [ CPU  TIME:         215.22  s ] <<<<< ..
* Energy of state    1                              -28.85161139708157    
* S^2 of state    1                                 0.1676607087327219E-17
* Saved determinants                                            11
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.34  s ] [ CPU  TIME:         215.29  s ] <<<<< ..
* Number of generators                                          11
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                             9
* Number of unique alpha determinants                            9
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.34  s ] [ CPU  TIME:         215.29  s ] <<<<< ..
* Number of selectors                                           11
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.85161139708157    
* Estimated memory/thread (Gb)                      0.1639127731323242E-05
 Overlap of perturbed states:
  0.15447581224065035     
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.4628994244306833    
 
Summary at N_det =           11
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.85161140
# PT2            -0.16164090     0.00000000
# rPT2           -0.14001237     0.00000000
#
# E+PT2         -29.01325229     0.00000000
# E+rPT2        -28.99162377     0.00000000
# ============ =============================
 
 N_det             =           11
 N_states          =            1
 N_cfg             =            6
 N_csf             =            8
 
 * State            1
 < S^2 >         =    1.6766070873272189E-018
 E               =   -28.851611397081573     
 Variance        =    1.0748245309890283       +/-    0.0000000000000000     
 PT norm         =   0.39303411078512046       +/-    0.0000000000000000     
 PT2             =  -0.16164089740476778       +/-    0.0000000000000000     
 rPT2            =  -0.14001237244723994       +/-    0.0000000000000000     
 E+PT2           =   -29.013252294486342       +/-    0.0000000000000000     
 E+rPT2          =   -28.991623769528815       +/-    0.0000000000000000     
 
 -----
Extrapolated energies
------------------------
 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1543        -28.99678299
    -0.1385        -28.28544004
 =========== ===================
 
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.42  s ] [ CPU  TIME:         215.70  s ] <<<<< ..
* Energy of state    1                              -28.86698605949005    
* S^2 of state    1                                 0.1440065582480955E-26
* Saved determinants                                            21
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.45  s ] [ CPU  TIME:         215.77  s ] <<<<< ..
* Number of generators                                          21
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                            13
* Number of unique alpha determinants                           13
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.006 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.45  s ] [ CPU  TIME:         215.78  s ] <<<<< ..
* Number of selectors                                           21
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.86698605949005    
* Estimated memory/thread (Gb)                      0.3129243850708008E-05
 Overlap of perturbed states:
   9.9630330222255536E-002
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.5073728768262517    
 
Summary at N_det =           21
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.86698606
# PT2            -0.14525050     0.00000000
# rPT2           -0.13209030     0.00000000
#
# E+PT2         -29.01223656     0.00000000
# E+rPT2        -28.99907636     0.00000000
# ============ =============================
 
 N_det             =           21
 N_states          =            1
 N_cfg             =           12
 N_csf             =           13
 
 * State            1
 < S^2 >         =    1.4400655824809549E-027
 E               =   -28.866986059490049     
 Variance        =    1.0618455496629757       +/-    0.0000000000000000     
 PT norm         =   0.31564272559692474       +/-    0.0000000000000000     
 PT2             =  -0.14525049693503045       +/-    0.0000000000000000     
 rPT2            =  -0.13209029702343025       +/-    0.0000000000000000     
 E+PT2           =   -29.012236556425080       +/-    0.0000000000000000     
 E+rPT2          =   -28.999076356513481       +/-    0.0000000000000000     
 
 -----
Extrapolated energies
------------------------
 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1400        -29.12333854
    -0.1543        -29.03963430
    -0.1385        -28.82640540
 =========== ===================
 
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.56  s ] [ CPU  TIME:         216.47  s ] <<<<< ..
* Energy of state    1                              -28.87849659934001    
* S^2 of state    1                                 0.1281975826447052E-17
* Saved determinants                                            46
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.59  s ] [ CPU  TIME:         216.55  s ] <<<<< ..
* Number of generators                                          46
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                            24
* Number of unique alpha determinants                           24
.. >>>>> [ RES  MEM :          2.070 GB ] [ VIRT MEM :          4.011 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.59  s ] [ CPU  TIME:         216.55  s ] <<<<< ..
* Number of selectors                                           46
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.87849659934001    
* Estimated memory/thread (Gb)                      0.6854534149169922E-05
 Overlap of perturbed states:
   7.7051967950544878E-002
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.5504604328200152    
 
Summary at N_det =           46
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.87849660
# PT2            -0.12978708     0.00000000
# rPT2           -0.12050215     0.00000000
#
# E+PT2         -29.00828368     0.00000000
# E+rPT2        -28.99899875     0.00000000
# ============ =============================
 
 N_det             =           46
 N_states          =            1
 N_cfg             =           17
 N_csf             =           22
 
 * State            1
 < S^2 >         =    1.2819758264470521E-018
 E               =   -28.878496599340014     
 Variance        =    1.0440431859512320       +/-    0.0000000000000000     
 PT norm         =   0.27758236246300821       +/-    0.0000000000000000     
 PT2             =  -0.12978708151526364       +/-    0.0000000000000000     
 rPT2            =  -0.12050215344968675       +/-    0.0000000000000000     
 E+PT2           =   -29.008283680855278       +/-    0.0000000000000000     
 E+rPT2          =   -28.998998752789699       +/-    0.0000000000000000     
 
 -----
Extrapolated energies
------------------------
 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1321        -28.99819177
    -0.1400        -29.04233296
    -0.1543        -29.03222893
    -0.1385        -29.04860934
 =========== ===================
 
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.049 GB ] [ VIRT MEM :          3.959 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.77  s ] [ CPU  TIME:         217.66  s ] <<<<< ..
* Energy of state    1                              -28.89959010820529    
* S^2 of state    1                                 0.1824161648053152E-17
* Saved determinants                                            94
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.049 GB ] [ VIRT MEM :          3.959 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.80  s ] [ CPU  TIME:         217.75  s ] <<<<< ..
* Number of generators                                          92
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                            46
* Number of unique alpha determinants                           46
.. >>>>> [ RES  MEM :          2.049 GB ] [ VIRT MEM :          3.959 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          36.80  s ] [ CPU  TIME:         217.75  s ] <<<<< ..
* Number of selectors                                           92
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.89959010820529    
* Estimated memory/thread (Gb)                      0.1400709152221680E-04
 Overlap of perturbed states:
   5.7186127115150164E-002
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.6268905217051146    
 
Summary at N_det =           94
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.89959011
# PT2            -0.10611523     0.00000000
# rPT2           -0.10037516     0.00000000
#
# E+PT2         -29.00570534     0.00000000
# E+rPT2        -28.99996527     0.00000000
# ============ =============================
 
 N_det             =           94
 N_states          =            1
 N_cfg             =           37
 N_csf             =           47
 
 * State            1
 < S^2 >         =    1.8241616480531518E-018
 E               =   -28.899590108205292     
 Variance        =   0.76165583993924268       +/-    0.0000000000000000     
 PT norm         =   0.23913621038050711       +/-    0.0000000000000000     
 PT2             =  -0.10611522971125670       +/-    0.0000000000000000     
 rPT2            =  -0.10037516288718616       +/-    0.0000000000000000     
 E+PT2           =   -29.005705337916549       +/-    0.0000000000000000     
 E+rPT2          =   -28.999965271092478       +/-    0.0000000000000000     
 
 -----
Extrapolated energies
------------------------
 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1205        -29.00478539
    -0.1321        -29.00290608
    -0.1400        -29.01750734
    -0.1543        -29.01969817
    -0.1385        -29.07066542
 =========== ===================
 
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.051 GB ] [ VIRT MEM :          3.960 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          37.15  s ] [ CPU  TIME:         220.11  s ] <<<<< ..
* Energy of state    1                              -28.91930295922961    
* S^2 of state    1                                -0.2354553892887486E-17
* Saved determinants                                           188
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.051 GB ] [ VIRT MEM :          3.960 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          37.18  s ] [ CPU  TIME:         220.21  s ] <<<<< ..
* Number of generators                                         186
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                            80
* Number of unique alpha determinants                           80
.. >>>>> [ RES  MEM :          2.051 GB ] [ VIRT MEM :          3.960 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          37.18  s ] [ CPU  TIME:         220.21  s ] <<<<< ..
* Number of selectors                                          186
* pt2_n_tasks_max                                                1
* PT2 Energy denominator                            -28.91930295922961    
* Estimated memory/thread (Gb)                      0.2801418304443359E-04
 Overlap of perturbed states:
   3.0399398682256443E-002
 -------
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Correlation ratio                                 0.6961850343076876    
 
Summary at N_det =          188
-----------------------------------
 
# ============ =============================
                     State      1
# ============ =============================
# E             -28.91930296
# PT2            -0.08469956     0.00000000
# rPT2           -0.08220071     0.00000000
#
# E+PT2         -29.00400252     0.00000000
# E+rPT2        -29.00150367     0.00000000
# ============ =============================
 
 N_det             =          188
 N_states          =            1
 N_cfg             =           73
 N_csf             =           90
 
 * State            1
 < S^2 >         =   -2.3545538928874859E-018
 E               =   -28.919302959229615     
 Variance        =   0.73871893163922908       +/-    0.0000000000000000     
 PT norm         =   0.17435423333620678       +/-    0.0000000000000000     
 PT2             =   -8.4699560881741492E-002  +/-    0.0000000000000000     
 rPT2            =   -8.2200708764058827E-002  +/-    0.0000000000000000     
 E+PT2           =   -29.004002520111356       +/-    0.0000000000000000     
 E+rPT2          =   -29.001503667993674       +/-    0.0000000000000000     
 
 -----
Extrapolated energies
------------------------
 
 State            1
 
 =========== ===================
 minimum PT2 Extrapolated energy
 =========== ===================
    -0.1004        -29.00846164
    -0.1205        -29.00673167
    -0.1321        -29.00532877
    -0.1400        -29.01259203
    -0.1543        -29.01474732
    -0.1385        -29.05678010
 =========== ===================
 
 Providing the H_matrix_all_dets ...
 H_matrix_all_dets done 
 Diagonalization of H using Lapack
.. >>>>> [ RES  MEM :          2.058 GB ] [ VIRT MEM :          3.966 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          37.89  s ] [ CPU  TIME:         224.97  s ] <<<<< ..
* Energy of state    1                              -28.93265276833454    
* S^2 of state    1                                 0.1338259930126569E-17
* Saved determinants                                           378
--------------------------------------------------------------------------------
.. >>>>> [ RES  MEM :          2.058 GB ] [ VIRT MEM :          3.966 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          37.92  s ] [ CPU  TIME:         225.10  s ] <<<<< ..
* Number of generators                                         376
* Number of comb teeth                                           1
 Using 1/c_max^2 weight in selection
 # Total weight    1.00000000    
* Number of unique beta determinants                           135
* Number of unique alpha determinants                          135
.. >>>>> [ RES  MEM :          2.058 GB ] [ VIRT MEM :          3.966 GB ] <<<<< ..
.. >>>>> [ WALL TIME:          37.92  s ] [ CPU  TIME:         225.11  s ] <<<<< ..
* Number of selectors                                          376
Program exited with code 255.
Wall time: 0:00:41

[scemama]

See #338 (comment)