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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-05-26 11:08:13
- rdjiij
- Member
- Registered: 2023-03-15
- Posts: 13
QMMD FSSH trajectory gets stuck during gradient calculation
Dear Developers,
I am performing a gas-phase SA3-CASSCF(10,10)/6-31G* trajectory propagated from S2 with a neutral derivative of Coumaric acid.
After several iterations, with no HOP from S2 to the other states, the trajectory gets stuck in ALASKA module, without throwing any
error. The calculation is still using 100% of the CPU, but it does not produce any output for hours/days, while it typically requires a few
minutes.
I attach input, and last part of the output, where it gets stuck. I am using OpenMolcas version 22.10.
This is the input:
>>> EXPORT MOLCAS_MOLDEN=ON
>>> COPY $InpDir/$Project.JobIph $WorkDir/JOBOLD
>>> COPY $InpDir/$Project.xyz $WorkDir
&Gateway
coord = $Project.xyz
group = nosym
basis = 6-31G*
ricd
>>> EXPORT CONT=1
>>> FOREACH ITER in (1 .. 400)
&SEWARD
doana
&RASSCF
jobiph
cirestart
spin = 1
charge = 0
nactel = 10 0 0
ras2 = 10
ciroot = 3 3 1
mdrlxr = 3
>>> COPY $WorkDir/$Project.JobIph $WorkDir/JOBOLD
>>> COPY $WorkDir/$Project.JobIph $InpDir/$Project.JobIph.new
&SURFACEHOP
psub
tully
norassi
deco = 0.1
&MCLR
&ALASKA
&DYNAMIX
VELVer
DT = 41.322314
VELO = 0
THER = 0
>>> COPY $WorkDir/$Project.xyz $InpDir/$Project.Final.xyz
>>> COPY $WorkDir/$Project.md.energies $InpDir/
>>> COPY $WorkDir/$Project.md.xyz $InpDir/
>>> EXPORT EST=00$CONT
>>> If ( -FILE $Project.$EST )
>>> COPY $WorkDir/$Project.$EST $InpDir
>>> EndIf
>>> EXPORT EST=0$CONT
>>> If ( -FILE $Project.$EST )
>>> COPY $WorkDir/$Project.$EST $InpDir
>>> EndIf
>>> EVAL CONT=$CONT+1
>>> end doThis is the output:
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
launched 4 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 8.0 GB of memory, 1 thread?
master pid: 321398
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 108
Number of electrons in active shells 10
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 54
Number of active orbitals 10
Number of secondary orbitals 206
Spin quantum number 0.0
State symmetry 1
Number of roots 3
States considered 1 2 3
Weights 0.333 0.333 0.333
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 54
Active orbitals 10
RAS1 orbitals 0
RAS2 orbitals 10
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 270
Number of Orbitals 270
Number of configurations 19404
Number of combinations 31878
Natural orbitals are used in the last CI
RASSCF state energy = -742.0566324629
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. 3
Reordering of the Cholesky vectors to full storage.
Elapsed time for the reordering section: 9.000000000000001E-002
CPU time for the reordering section: 9.000000000000001E-002
TIMING INFORMATION: CPU(s) %CPU Elapsed(s)
Transformation 0.40 40.0 0.46
Generation 28.24 90.7 31.13
TOTAL 28.73 90.4 31.77
Iteration Delta Res(kappa) Res(CI) DeltaK
DeltaC
1 6.255766798E-02 3.299826163E-02 1.014112259E-02 1.863459060E-04 3.315129676E-04
2 2.131691055E-02 2.244289287E-02 7.057165709E-03 5.982137046E-05 1.166422294E-04
3 8.596004727E-03 1.200712387E-02 5.223616961E-03 3.114110442E-05 4.001751560E-05
4 5.242837057E-03 1.060068626E-02 3.823967765E-03 1.686970867E-05 2.653104108E-05
5 2.619813246E-03 7.707367458E-03 2.831720588E-03 8.852375672E-06 1.283471050E-05
6 9.948426708E-04 3.982468536E-03 2.088729551E-03 4.221802613E-06 4.013608353E-06
7 5.398345163E-04 3.364192479E-03 1.344834287E-03 1.762903485E-06 2.705902716E-06
8 2.419434797E-04 2.389847822E-03 8.582321034E-04 6.877894566E-07 1.315043799E-06
9 8.623743948E-05 1.407266358E-03 5.697034365E-04 3.101862051E-07 4.036962767E-07
10 4.285735026E-05 9.816470493E-04 3.955873087E-04 1.533592175E-07 2.014183797E-07
11 1.951935462E-05 6.022785448E-04 2.884533982E-04 7.746106477E-08 8.412218027E-08
12 8.652438922E-06 3.924780792E-04 1.994774913E-04 3.570957165E-08 3.591621650E-08
13 4.250219154E-06 2.830858806E-04 1.321155987E-04 1.631228619E-08 1.887146945E-08
14 1.655042896E-06 1.994424297E-04 8.118115794E-05 5.559229348E-09 8.141387662E-09
15 5.650178320E-07 1.013400092E-04 5.277381143E-05 2.470048940E-09 2.207227363E-09
Perturbation no: 1 converged in 15 steps.
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 1.9213E+00 Y= 9.6897E-01 Z= -1.4862E+00 Total= 2.6152E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 32.6223 37.0409 35.0010
XX= -9.4312E+01 XY= 5.8165E+00 XZ= 1.8720E+00 YY= -8.9673E+01
YZ= 1.0203E+00 ZZ= -8.5304E+01
In traceless form (Debye*Ang)
XX= -6.8238E+00 XY= 8.7247E+00 XZ= 2.8080E+00 YY= 1.3559E-01
YZ= 1.5305E+00 ZZ= 6.6882E+00
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 61 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Thu May 25 18:49:08 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/carlettir/Chrom_VACUUM/Traj_nofrand_deco
--- Module mclr spent 1 minute 10 seconds ---
*** symbolic link created: INPORB -> Chrm.RasOrb
--- Start Module: alaska at Thu May 25 18:49:12 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
launched 4 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 8.0 GB of memory, 1 thread?
master pid: 321608
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Threshold for contributions to the gradient: 0.100E-06
********************************************
* Symmetry Adapted Cartesian Displacements *
********************************************
Irreducible representation : a
Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I
Basis Label Type Center Phase
1 C1 x 1 1
2 C1 y 1 1
3 C1 z 1 1
4 C2 x 2 1
5 C2 y 2 1
6 C2 z 2 1
7 C3 x 3 1
8 C3 y 3 1
9 C3 z 3 1
10 C4 x 4 1
11 C4 y 4 1
12 C4 z 4 1
13 C5 x 5 1
14 C5 y 5 1
15 C5 z 5 1
16 C6 x 6 1
17 C6 y 6 1
18 C6 z 6 1
19 C7 x 7 1
20 C7 y 7 1
21 C7 z 7 1
22 C8 x 8 1
23 C8 y 8 1
24 C8 z 8 1
25 C9 x 9 1
26 C9 y 9 1
27 C9 z 9 1
28 C10 x 10 1
29 C10 y 10 1
30 C10 z 10 1
31 O11 x 11 1
32 O11 y 11 1
33 O11 z 11 1
34 O12 x 12 1
35 O12 y 12 1
36 O12 z 12 1
37 O13 x 13 1
38 O13 y 13 1
39 O13 z 13 1
40 C14 x 14 1
41 C14 y 14 1
42 C14 z 14 1
43 H15 x 15 1
44 H15 y 15 1
45 H15 z 15 1
46 H16 x 16 1
47 H16 y 16 1
48 H16 z 16 1
49 H17 x 17 1
50 H17 y 17 1
51 H17 z 17 1
52 H18 x 18 1
53 H18 y 18 1
54 H18 z 18 1
55 H19 x 19 1
56 H19 y 19 1
57 H19 z 19 1
58 H20 x 20 1
59 H20 y 20 1
60 H20 z 20 1
61 H21 x 21 1
62 H21 y 21 1
63 H21 z 21 1
64 H22 x 22 1
65 H22 y 22 1
66 H22 z 22 1
67 H23 x 23 1
68 H23 y 23 1
69 H23 z 23 1
70 H24 x 24 1
71 H24 y 24 1
72 H24 z 24 1
73 H25 x 25 1
74 H25 y 25 1
75 H25 z 25 1
76 C26 x 26 1
77 C26 y 26 1
78 C26 z 26 1
79 H27 x 27 1
80 H27 y 27 1
81 H27 z 27 1
82 H28 x 28 1
83 H28 y 28 1
84 H28 z 28 1
85 N29 x 29 1
86 N29 y 29 1
87 N29 z 29 1
88 H30 x 30 1
89 H30 y 30 1
90 H30 z 30 1
91 H31 x 31 1
92 H31 y 31 1
93 H31 z 31 1
No automatic utilization of translational and rotational invariance of the energy is employed.
RI-ERI gradients!
Wavefunction type: State average CASSCFOffline
#2 2023-05-26 11:54:42
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: QMMD FSSH trajectory gets stuck during gradient calculation
I see you're running in parallel. Maybe one of the processes has crashed and the others are stuck waiting for it.
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