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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-09-23 18:29:26
- emiranda
- Member
- Registered: 2024-05-28
- Posts: 5
Issue with Printing CMS-PDFT Analytical Gradients and NACs Together
Hello everyone,
I am currently using OpenMolcas for non-adiabatic dynamics simulations and need to compute CMS-PDFT analytical gradients and non-adiabatic couplings (NACs) at each time step. However, when I attempt to calculate both the gradients and NACs simultaneously in OpenMolcas v24.06, I encounter a "Non-zero return code" error. The issue seems to arise only when requesting both outputs in the same input file. Running them separately in different input files works as expected. It appears that the program may be entering an infinite loop before crashing.
Here is my input file:
&GATEWAY
Coord=openmolcas.xyz
Basis=6-31g*
Group=NoSymm
RICD
&SEWARD
DoAnalytical
&RASSCF
FileOrb = $CurrDir/openmolcas.RasOrb
Spin=1
Nactel=6 0 0
Inactive=18
Ras2 = 6
CiRoot = 2 2 1
CMSI
&MCPDFT
KSDFT = T:PBE
GRAD
MSPDFT
NAC
2 1
&ALASKA
Root = 2
PNEW
&ALASKA
NAC = 2 1The output consistently ends with the following error:
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 30 GB of memory, 1 thread?
pid: 478570
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Mon Sep 23 13:41:39 2024 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/emiranda/Documents/USP/Doutorado/moleculas/testes/OM-MCPDFT/CMSPDFT_loose_sp
*** symbolic link created: INPORB -> openmolcas.RasOrb
--- Start Module: mclr at Mon Sep 23 13:41:39 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 30 GB of memory, 1 thread?
pid: 478591
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 36
Number of electrons in active shells 6
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 18
Number of active orbitals 6
Number of secondary orbitals 78
Spin quantum number 0.0
State symmetry 1
Number of CI roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skipped sym. species 0
Frozen orbitals 0
Inactive orbitals 18
Active orbitals 6
RAS1 orbitals 0
RAS2 orbitals 6
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 102
Number of orbitals 102
Number of configurations 175
Number of combinations 210
Natural orbitals are used in the last CI
RASSCF state energy = -230.6068500625
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Using the Cho-MO Algorithm
Lagrangian multipliers are calculated for state no. 2
Linear response function is computed for root no. = 2
Transformation of integrals
Reordering of the Cholesky vectors to full storage.
Elapsed time for the reordering section: 1.9999999999999990E-002
CPU time for the reordering section: 1.9999999999999990E-002
TIMING INFORMATION: CPU(s) %CPU Elapsed(s)
Transformation 0.68 68.0 0.71
Generation 2.09 98.6 2.12
TOTAL 2.80 98.2 2.85
Residual in Qaa Lagrange Multipliers: 0.000000000E+00
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 2.535951636E-01 1.088276435E-01 1.068644535E-01 1.606646044E-02 2.976607490E-03
2 6.859825909E-02 7.050442015E-02 5.238201186E-02 3.888992425E-03 1.262215070E-03
3 2.359995721E-02 3.162832029E-02 3.445622550E-02 1.524822394E-03 2.473548900E-04
4 7.668919668E-03 2.041081354E-02 1.826125305E-02 4.753584018E-04 1.005191350E-04
5 2.157162424E-03 6.792004305E-03 1.007233205E-02 1.442337736E-04 1.775271690E-05
6 4.795757744E-04 5.361518217E-03 4.742404384E-03 2.872037874E-05 7.292114237E-06
7 1.108021683E-04 2.716321034E-03 2.285524493E-03 6.403094683E-06 1.917305387E-06
8 4.790078840E-05 1.197478051E-03 1.543165019E-03 3.162794088E-06 4.341907843E-07
9 4.940430470E-05 1.437809692E-03 1.574417453E-03 3.150379517E-06 5.595079940E-07
10 3.524772394E-05 1.148595521E-03 1.374619813E-03 2.247969213E-06 3.988667592E-07
11 9.673487464E-06 5.354394047E-04 7.055798541E-04 6.168674797E-07 1.095378517E-07
12 2.370893443E-06 3.354688364E-04 3.407083562E-04 1.411323136E-07 3.690375083E-08
13 4.455879426E-07 1.373590210E-04 1.519357481E-04 2.762108125E-08 5.839184068E-09
Perturbation no: 1 converged in 13 steps.
The response parameters are written to the file RESP.
--- Stop Module: mclr at Mon Sep 23 13:41:43 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/emiranda/Documents/USP/Doutorado/moleculas/testes/OM-MCPDFT/CMSPDFT_loose_sp
--- Module mclr spent 4 seconds ---
*** symbolic link created: INPORB -> openmolcas.RasOrb
--- Start Module: alaska at Mon Sep 23 13:41:43 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 30 GB of memory, 1 thread?
pid: 478652
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Mon Sep 23 13:41:43 2024 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/emiranda/Documents/USP/Doutorado/moleculas/testes/OM-MCPDFT/CMSPDFT_loose_sp
*** symbolic link created: INPORB -> openmolcas.RasOrb
--- Start Module: mclr at Mon Sep 23 13:41:43 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 30 GB of memory, 1 thread?
pid: 478673
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 36
Number of electrons in active shells 6
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 18
Number of active orbitals 6
Number of secondary orbitals 78
Spin quantum number 0.0
State symmetry 1
Number of CI roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skipped sym. species 0
Frozen orbitals 0
Inactive orbitals 18
Active orbitals 6
RAS1 orbitals 0
RAS2 orbitals 6
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 102
Number of orbitals 102
Number of configurations 175
Number of combinations 210
Natural orbitals are used in the last CI
RASSCF state energy = -230.6068500625
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Using the Cho-MO Algorithm
Lagrangian multipliers are calculated for state no. 2
Linear response function is computed for root no. = 2
Transformation of integrals
Reordering of the Cholesky vectors to full storage.
Elapsed time for the reordering section: 1.9999999999999990E-002
CPU time for the reordering section: 1.9999999999999990E-002
TIMING INFORMATION: CPU(s) %CPU Elapsed(s)
Transformation 0.62 62.0 0.65
Generation 2.04 99.0 2.06
TOTAL 2.68 98.2 2.73
Residual in Qaa Lagrange Multipliers: 0.000000000E+00
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 2.535951636E-01 1.088276435E-01 1.068644535E-01 1.606646044E-02 2.976607490E-03
2 6.859825909E-02 7.050442015E-02 5.238201186E-02 3.888992425E-03 1.262215070E-03
3 2.359995721E-02 3.162832029E-02 3.445622550E-02 1.524822394E-03 2.473548900E-04
4 7.668919668E-03 2.041081354E-02 1.826125305E-02 4.753584018E-04 1.005191350E-04
5 2.157162424E-03 6.792004305E-03 1.007233205E-02 1.442337736E-04 1.775271690E-05
6 4.795757744E-04 5.361518217E-03 4.742404384E-03 2.872037874E-05 7.292114237E-06
7 1.108021683E-04 2.716321034E-03 2.285524493E-03 6.403094683E-06 1.917305387E-06
8 4.790078840E-05 1.197478051E-03 1.543165019E-03 3.162794088E-06 4.341907843E-07
9 4.940430470E-05 1.437809692E-03 1.574417453E-03 3.150379517E-06 5.595079940E-07
10 3.524772394E-05 1.148595521E-03 1.374619813E-03 2.247969213E-06 3.988667592E-07
11 9.673487464E-06 5.354394047E-04 7.055798541E-04 6.168674797E-07 1.095378517E-07
12 2.370893443E-06 3.354688364E-04 3.407083562E-04 1.411323136E-07 3.690375083E-08
13 4.455879426E-07 1.373590210E-04 1.519357481E-04 2.762108125E-08 5.839184068E-09
Perturbation no: 1 converged in 13 steps.
The response parameters are written to the file RESP.
--- Stop Module: mclr at Mon Sep 23 13:41:47 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/emiranda/Documents/USP/Doutorado/moleculas/testes/OM-MCPDFT/CMSPDFT_loose_sp
--- Module mclr spent 3 seconds ---
*** symbolic link created: INPORB -> openmolcas.RasOrb
--- Start Module: alaska at Mon Sep 23 13:41:47 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 30 GB of memory, 1 thread?
pid: 478702
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
StdIn_Name: Error in Line!
--- Stop Module: alaska at Mon Sep 23 13:41:48 2024 /rc=-6 ---
*** files: xmldump
saved to directory /home/emiranda/Documents/USP/Doutorado/moleculas/testes/OM-MCPDFT/CMSPDFT_loose_sp
.########################.
.# Non-zero return code #.
.########################.
Timing: Wall=448.93 User=415.62 System=29.14The program seems to loop between &ALASKA and &MCLR modules until it crashes. When I run the two tasks separately in different inputs, they complete successfully, but together it always crashes.
Has anyone encountered this issue, or could anyone suggest a possible fix for running both gradients and NACs together?
Thank you in advance for your help!
Offline
#2 2024-11-10 18:12:49
- matthew-hennefarth
- Member
- From: University of Chicago
- Registered: 2024-11-10
- Posts: 5
Re: Issue with Printing CMS-PDFT Analytical Gradients and NACs Together
First, CMS-PDFT gradients are not implemented with density fitting (so you will have to remove the RICD keyword) (see Discrepancies in CMS-PDFT Gradients Compared to CASPT2)
Note that I would suggest not using the ALASKA ROOT keyword
&ALASKA
Root = 2
PNEWwith the MC-PDFT module. Instead, you (currently) have to specify the root you want to calculate the gradient for in the RASSCF module using the RLXRoot keyword.
&RASSCF
FileOrb = $CurrDir/openmolcas.RasOrb
Spin=1
Nactel=6 0 0
Inactive=18
Ras2 = 6
CiRoot = 2 2 1
CMSI
RLXRoot = 2
&MCPDFT
KSDFT = T:PBE
GRAD
MSPDFT
&ALASKA
PNEWRegarding calculating both NACs and gradients together, you will have to re-run MCPDFT between the ALASKA calls in order to calculate the correct potential terms.
&GATEWAY
Coord=openmolcas.xyz
Basis=6-31g*
Group=NoSymm
&SEWARD
DoAnalytical
&RASSCF
FileOrb = $CurrDir/openmolcas.RasOrb
Spin=1
Nactel=6 0 0
Inactive=18
Ras2 = 6
CiRoot = 2 2 1
CMSI
RLXROOT=2
&MCPDFT
KSDFT = T:PBE
GRAD
MSPDFT
&ALASKA
PNEW
&MCPDFT
KSDFT = T:PBE
GRAD
MSPDFT
NAC
2 1
&ALASKA
NAC = 2 1Offline
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