Comments (6)
WenxianLi
commented on August 26, 2024
Hi,
Generally, if the code compiles successfully, the problem you described is not expected. Could you please make sure that:
- The script/command/input files are exactly identical for your two runs.
- Make sure you did a fresh compile from the very beginning(start a new compilation with make clean), which means you didn't not mix any of the existing object files (.o files from the old version of gcc, etc) as well as mod file (mod) within the build. AFAIK, if that happens it might lead to your problem. Also, beware of the existing libraries such as LAPACK/BLAS, if they are not proper upgrade, things would occurs, either.
Best,
wx
from grasp.
tspejo
commented on August 26, 2024
Dear Jinzhe
Thank you for reporting these problems.
To deal with them, you should go to the librang90 library and make the changes in diaga1 to diaga5 (see below)
so that IAT has the intent(inout)
Make these changes and recompile the full package and try your reported cases again.
Please let us know if this solved your problems or if there are remaining issues.
Best wishes
Gedimnas Gaigalas and Per Jönsson
librangular:
…------
DIAGA1
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA2
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA3
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA4
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA5
------
INTEGER, INTENT(INOUT) :: IAT
________________________________
From: JinzheZhang ***@***.***>
Sent: Wednesday, December 13, 2023 3:42 PM
To: compas/grasp ***@***.***>
Cc: Subscribed ***@***.***>
Subject: [compas/grasp] Compile issues by gcc-13 (Issue #112)
Hi everyone
I meet a issues when using grasp, which compiled by gcc-13.
The server of my teammate was recently upgraded from Fedora 37 to 39. In Fedora 39, the default GCC compilation is gcc-13. We were able to successfully compile Grasp; however, we noticed some discrepancies between the example in the manual (6.5. Fifth Example: The Study of Energy Spectra for Ni XIV, Obtaining Unique Labels) and our own results.
1. rcsfinteract
We get different results from rcsfinteract with same command:
1. the result get from gcc-11 version, which is the same with the manual
RCSFinteract: Determines all the CSFs (rcsf.inp) that interact
with the CSFs in the multireference (rcsfmr.inp)
(C) Copyright by G. Gaigalas and Ch. F. Fischer
(Fortran 95 version) NIST (2021).
Input files: rcsfmr.inp, rcsf.inp
Output file: rcsf.out
Reduction based on Dirac-Coulomb (1) or
Dirac-Coulomb-Breit (2) Hamiltonian?
2
Loading Configuration Symmetry List File ...
There are 16 relativistic subshells;
Block MR NCSF Before NCSF After NCSF
1 8 1664 1047
2 11 2837 1862
3 10 3271 2112
4 5 2972 1537
5 2 2264 801
Wall time:
1 seconds
Finish Date and Time:
Date (Yr/Mon/Day): 2023/12/13
Time (Hr/Min/Sec): 19/30/02.690
Zone: +0800
RCSFinteract: Execution complete.
1. the result get from gcc-13 version
RCSFinteract: Determines all the CSFs (rcsf.inp) that interact
with the CSFs in the multireference (rcsfmr.inp)
(C) Copyright by G. Gaigalas and Ch. F. Fischer
(Fortran 95 version) NIST (2021).
Input files: rcsfmr.inp, rcsf.inp
Output file: rcsf.out
Reduction based on Dirac-Coulomb (1) or
Dirac-Coulomb-Breit (2) Hamiltonian?
2
Loading Configuration Symmetry List File ...
There are 16 relativistic subshells;
Block MR NCSF Before NCSF After NCSF
1 8 1664 1142
2 11 2837 2058
3 10 3271 2362
4 5 2972 1770
5 2 2264 909
Wall time:
1 seconds
Finish Date and Time:
Date (Yr/Mon/Day): 2023/12/13
Time (Hr/Min/Sec): 19/32/43.439
Zone: +0800
RCSFinteract: Execution complete.
2. rmchdf and rci
I applied the identical procedure as that of manual operation and obtained the following outcome:
1.the result get from gcc-11 version, which is the same with the manual
------------------------------------------------------------------------------------------
No Pos J Parity Energy Total Levels Splitting Configuration
(a.u.) (cm^-1) (cm^-1)
------------------------------------------------------------------------------------------
1 1 3/2 - -1443.2224318 0.00 0.00 2s(2).2p(6).3s(2).3p(3)4S3_4S
2 2 3/2 - -1443.0055953 47590.12 47590.12 2s(2).2p(6).3s(2).3p(3)2D3_2D
3 1 5/2 - -1442.9699841 55405.86 7815.74 2s(2).2p(6).3s(2).3p(3)2D3_2D
4 1 1/2 - -1442.8231291 87636.81 32230.95 2s(2).2p(6).3s(2).3p(3)2P1_2P
5 3 3/2 - -1442.7718374 98894.05 11257.25 2s(2).2p(6).3s(2).3p(3)2P1_2P
6 1 5/2 + -1441.7819193 316155.95 217261.89 2s(2).2p(6).3s_2S.3p(4)3P2_4P
7 1 3/2 + -1441.7163490 330546.97 14391.02 2s(2).2p(6).3s_2S.3p(4)3P2_4P
8 1 1/2 + -1441.6893375 336475.31 5928.35 2s(2).2p(6).3s_2S.3p(4)3P2_4P
9 2 3/2 + -1441.4303647 393313.26 56837.95 2s(2).2p(6).3s_2S.3p(4)1D2_2D
10 2 5/2 + -1441.4141226 396877.99 3564.73 2s(2).2p(6).3s_2S.3p(4)1D2_2D
.........
1. the result get from gcc-13 version
rlevels Ni_even_n4.cm Ni_odd_n4.cm
nblock = 5 ncftot = 8241 nw = 16 nelec = 15
nblock = 3 ncftot = 1352 nw = 16 nelec = 15
Energy levels for ...
Rydberg constant is 109737.31569
Splitting is the energy difference with the lower neighbor
------------------------------------------------------------------------------------------
No Pos J Parity Energy Total Levels Splitting Configuration
(a.u.) (cm^-1) (cm^-1)
------------------------------------------------------------------------------------------
1 1 5/2 + -1521.6305278 0.00 0.00 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_6D
2 1 7/2 + -1521.5555329 16459.47 16459.47 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_6D
3 1 3/2 + -1521.3337119 65143.56 48684.09 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_6P
4 1 1/2 + -1520.1621637 322268.67 257125.11 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_4P
5 2 5/2 + -1519.9963675 358656.72 36388.05 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_4D
6 2 7/2 + -1519.8619203 388164.47 29507.76 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_4G
7 2 3/2 + -1519.7382993 415296.15 27131.67 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6F
8 1 9/2 + -1519.4806089 471852.64 56556.49 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6G
9 3 5/2 + -1516.9624557 1024523.40 552670.76 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6F
10 2 1/2 + -1514.9211333 1472541.88 448018.48 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6F
.........
The "energy total" of the second result obtained for calculation is significantly lower than the value indicated in the manual. Conversely, when using the same rcsf.inp file (first result) for performing the identical calculation, the outcome remains incorrect.
I want to know what the problem is and how to fix it.
Thank you for taking the time to read my question, and I would appreciate it if you could give me a little help.
Have a nice day!
—
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from grasp.
tspejo
commented on August 26, 2024
Dear Per,
Dear Jinzhe,
Please find the subroutines which you need to substitute the old ones with in the librang90 (directory GRASP-2018\src\lib\librang90).
In this case we will not have any problems with gfortran V13, too.
Best wishes,
Gediminas
From: Per Jönsson ***@***.***>
Sent: Wednesday, January 3, 2024 3:55 PM
To: compas/grasp ***@***.***>; compas/grasp ***@***.***>
Cc: Gediminas Gaigalas ***@***.***>; Wenxian Li ***@***.***>
Subject: Re: [compas/grasp] Compile issues by gcc-13 (Issue #112)
Dear Jinzhe
Thank you for reporting these problems.
To deal with them, you should go to the librang90 library and make the changes in diaga1 to diaga5 (see below)
so that IAT has the intent(inout)
Make these changes and recompile the full package and try your reported cases again.
Please let us know if this solved your problems or if there are remaining issues.
Best wishes
Gedimnas Gaigalas and Per Jönsson
librangular:
…------
DIAGA1
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA2
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA3
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA4
------
INTEGER, INTENT(INOUT) :: IAT
------
DIAGA5
------
INTEGER, INTENT(INOUT) :: IAT
________________________________
From: JinzheZhang ***@***.******@***.***>>
Sent: Wednesday, December 13, 2023 3:42 PM
To: compas/grasp ***@***.******@***.***>>
Cc: Subscribed ***@***.******@***.***>>
Subject: [compas/grasp] Compile issues by gcc-13 (Issue #112)
Hi everyone
I meet a issues when using grasp, which compiled by gcc-13.
The server of my teammate was recently upgraded from Fedora 37 to 39. In Fedora 39, the default GCC compilation is gcc-13. We were able to successfully compile Grasp; however, we noticed some discrepancies between the example in the manual (6.5. Fifth Example: The Study of Energy Spectra for Ni XIV, Obtaining Unique Labels) and our own results.
1. rcsfinteract
We get different results from rcsfinteract with same command:
1. the result get from gcc-11 version, which is the same with the manual
RCSFinteract: Determines all the CSFs (rcsf.inp) that interact
with the CSFs in the multireference (rcsfmr.inp)
(C) Copyright by G. Gaigalas and Ch. F. Fischer
(Fortran 95 version) NIST (2021).
Input files: rcsfmr.inp, rcsf.inp
Output file: rcsf.out
Reduction based on Dirac-Coulomb (1) or
Dirac-Coulomb-Breit (2) Hamiltonian?
2
Loading Configuration Symmetry List File ...
There are 16 relativistic subshells;
Block MR NCSF Before NCSF After NCSF
1 8 1664 1047
2 11 2837 1862
3 10 3271 2112
4 5 2972 1537
5 2 2264 801
Wall time:
1 seconds
Finish Date and Time:
Date (Yr/Mon/Day): 2023/12/13
Time (Hr/Min/Sec): 19/30/02.690
Zone: +0800
RCSFinteract: Execution complete.
1. the result get from gcc-13 version
RCSFinteract: Determines all the CSFs (rcsf.inp) that interact
with the CSFs in the multireference (rcsfmr.inp)
(C) Copyright by G. Gaigalas and Ch. F. Fischer
(Fortran 95 version) NIST (2021).
Input files: rcsfmr.inp, rcsf.inp
Output file: rcsf.out
Reduction based on Dirac-Coulomb (1) or
Dirac-Coulomb-Breit (2) Hamiltonian?
2
Loading Configuration Symmetry List File ...
There are 16 relativistic subshells;
Block MR NCSF Before NCSF After NCSF
1 8 1664 1142
2 11 2837 2058
3 10 3271 2362
4 5 2972 1770
5 2 2264 909
Wall time:
1 seconds
Finish Date and Time:
Date (Yr/Mon/Day): 2023/12/13
Time (Hr/Min/Sec): 19/32/43.439
Zone: +0800
RCSFinteract: Execution complete.
2. rmchdf and rci
I applied the identical procedure as that of manual operation and obtained the following outcome:
1.the result get from gcc-11 version, which is the same with the manual
------------------------------------------------------------------------------------------
No Pos J Parity Energy Total Levels Splitting Configuration
(a.u.) (cm^-1) (cm^-1)
------------------------------------------------------------------------------------------
1 1 3/2 - -1443.2224318 0.00 0.00 2s(2).2p(6).3s(2).3p(3)4S3_4S
2 2 3/2 - -1443.0055953 47590.12 47590.12 2s(2).2p(6).3s(2).3p(3)2D3_2D
3 1 5/2 - -1442.9699841 55405.86 7815.74 2s(2).2p(6).3s(2).3p(3)2D3_2D
4 1 1/2 - -1442.8231291 87636.81 32230.95 2s(2).2p(6).3s(2).3p(3)2P1_2P
5 3 3/2 - -1442.7718374 98894.05 11257.25 2s(2).2p(6).3s(2).3p(3)2P1_2P
6 1 5/2 + -1441.7819193 316155.95 217261.89 2s(2).2p(6).3s_2S.3p(4)3P2_4P
7 1 3/2 + -1441.7163490 330546.97 14391.02 2s(2).2p(6).3s_2S.3p(4)3P2_4P
8 1 1/2 + -1441.6893375 336475.31 5928.35 2s(2).2p(6).3s_2S.3p(4)3P2_4P
9 2 3/2 + -1441.4303647 393313.26 56837.95 2s(2).2p(6).3s_2S.3p(4)1D2_2D
10 2 5/2 + -1441.4141226 396877.99 3564.73 2s(2).2p(6).3s_2S.3p(4)1D2_2D
.........
1. the result get from gcc-13 version
rlevels Ni_even_n4.cm Ni_odd_n4.cm
nblock = 5 ncftot = 8241 nw = 16 nelec = 15
nblock = 3 ncftot = 1352 nw = 16 nelec = 15
Energy levels for ...
Rydberg constant is 109737.31569
Splitting is the energy difference with the lower neighbor
------------------------------------------------------------------------------------------
No Pos J Parity Energy Total Levels Splitting Configuration
(a.u.) (cm^-1) (cm^-1)
------------------------------------------------------------------------------------------
1 1 5/2 + -1521.6305278 0.00 0.00 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_6D
2 1 7/2 + -1521.5555329 16459.47 16459.47 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_6D
3 1 3/2 + -1521.3337119 65143.56 48684.09 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_6P
4 1 1/2 + -1520.1621637 322268.67 257125.11 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_4P
5 2 5/2 + -1519.9963675 358656.72 36388.05 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3P2_4D
6 2 7/2 + -1519.8619203 388164.47 29507.76 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_4G
7 2 3/2 + -1519.7382993 415296.15 27131.67 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6F
8 1 9/2 + -1519.4806089 471852.64 56556.49 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6G
9 3 5/2 + -1516.9624557 1024523.40 552670.76 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6F
10 2 1/2 + -1514.9211333 1472541.88 448018.48 2s(2).2p(6).3s_2S.3p(2)3P2_4P.3d(2)3F2_6F
.........
The "energy total" of the second result obtained for calculation is significantly lower than the value indicated in the manual. Conversely, when using the same rcsf.inp file (first result) for performing the identical calculation, the outcome remains incorrect.
I want to know what the problem is and how to fix it.
Thank you for taking the time to read my question, and I would appreciate it if you could give me a little help.
Have a nice day!
-
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jinzhezhang020
commented on August 26, 2024
Dear Gedimnas Gaigalas and Per Jönsson,
I'm glad to receive your reply! That helps me a lot.
According to your description, I made changes to the librang90 library and modified diaga1.f90 to diaga5.f90 and diaga1_I.f90 to diaga5_I.f90 so that IAT has the intent(inout). Then, I used the make clean command to clean the compilation environment and recompiled the package. Finally, I got exactly the same result as in the manual.
With best regards,
Jinzhe
from grasp.
jinzhezhang020
commented on August 26, 2024
Dear Wenxian,
Thank you for your reply.
I made changes to the librang90 library and modified diaga1.f90 to diaga5.f90 and diaga1_I.f90 to diaga5_I.f90 so that IAT has the intent(inout). Then, I got exactly the same result as in the manual.
With best regards,
Jinzhe
from grasp.
WenxianLi
commented on August 26, 2024
@jinzhezhang020 Great！Glad to know the problem is solved.
from grasp.
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