[CPMD-list] problem with path integrals restart
Marek Naryniecki
marek at elrond.chem.uni.wroc.pl
Wed Apr 2 15:04:23 CEST 2008
Dear Axel and Serge
I know DIPOLE shouldn't apeare in PI calculation. My mistake.
Calculation without DIPOLE produce the same problem.
I put 2 replicas for fast check of the problem on varius machines and
pseudos. This problem also occure with 8 replicas in 120K. I know it is
small number but more replicas is to expensive for me. I'll try some short
calculation with 32 replicas.
> On Wed, 2 Apr 2008, Marek Naryniecki wrote:
>
> MN> Dear All
>
> dear marek,
>
> MN> ***************************************************************
> MN> * CHARACTERISTIC RADII *
> MN> ***************************************************************
> MN> SPECIES R OF GYRATION FREE PARTICLE (IN ANGSTROM)
> MN> 1 P 0.06799 Infinity
> MN> 2 O 0.05446 Infinity
> MN> 3 K 0.08015 Infinity
> MN> 4 H 0.12800 Infinity
>
> looks like a division by zero somewhere.
>
> [...]
>
> MN> what is the reason of that? After that calculations go on and average
> MN> values for bonds seems to be good.
> MN> I looked into cpmd code but without succes.
>
> you're neither giving enough information to reproduce
> that run somewhere else (full input!) nor enough details
I'm sorry, I thought it will be easier to read. Now I know it was stupid.
I attached inputs for replicas generation and dynamic. if I stop dynamic
and then restart it this problem occures.
> to narrow it down. what machine are you running on?
> does the error happen in serial or in parallel?
it happen in serial and in parallel. I chacked on several machines i was
able and the problem happen.
>
> looking at the code itself may not be enough.
> compile cpmd with debug info, find the code
> where the properties from above are computed,
> set a breakpoint and try to figure out where the
> denormalized numbers are coming from...
I'm not familar with fortran, but I will try
>
> MN> 100.0
> MN> &END
> MN> ..
> MN> &PIMD
> MN> TROTTER DIMENSION
>
> it has become a very bad habit on this list lately to
> exclude vital information from inputs posted. if you
> don't make it easy to reproduce your problem, you'll
> have to solve it by yourself.
ok, You're right.
>
> [...]
> MN>
> MN> Please help me.
>
> quid pro quo. you have to help us to help you.
>
Thank You very much for reply. I'm still trying to figure out what
is wrong. I thought someone tell me what can this mean physically.
Many Thanks
marek
> cheers,
> axel.
>
> MN>
> MN> Best Regards,
> MN>
> MN>
> MN> Marek Naryniecki
> MN> Wydzial Chemii
> MN> Uniwersytet Wroclawski
> MN>
> MN>
> MN>
> MN> _______________________________________________
> MN> CPMD-list mailing list
> MN> CPMD-list at cpmd.org
> MN> http://cpmd.org/mailman/listinfo/cpmd-list
> MN>
>
> --
> =======================================================================
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
-------------- next part --------------
!
!
&CPMD
PATH INTEGRALS
OPTIMIZE WAVEFUNCTION
TIMESTEP
3.0
STORE
1000
STRUCTURE BOND ANGLES
PCG MINIMIZE
&END
&DFT
FUNCTIONAL PBE
&END
&SYSTEM
TESR
3
ANGSTROM
SYMMETRY
TETRAGONAL
CELL ABSOLUTE DEGREE
7.4521 7.4521 6.9740 90.0 90.0 90.0
CUTOFF
100.0
&END
&ATOMS
*P-q5
LMAX=D
4
-0.000112538801 -0.000257971011 0.085418776194 0.000007932823 0.000008771178 0.000197566662
-0.000386462206 3.725906097361 1.818743069213 -0.000002512568 0.000003070257 0.000028444482
3.726475984987 0.000115978117 5.305808846902 0.000002320731 -0.000002478117 0.000036737702
3.726203947966 3.726270081356 3.572687475127 -0.000008458588 -0.000008274446 0.000191316943
*O-q6
LMAX=D
16
-0.600490386602 2.602141683925 2.625080687280 0.000060967901 0.000086616208 -0.000053439124
0.600946700766 -1.104476326417 -0.865392390011 0.000083542387 0.000019093579 -0.000049697416
1.122591234668 0.610080377433 0.884098537159 -0.000126723226 0.000165711276 0.000015819059
0.599604195171 4.849516081793 2.625334257156 -0.000075353000 -0.000065147597 -0.000046957939
-0.600258028492 1.104454843204 -0.865349672403 -0.000084228493 -0.000015681811 -0.000050979794
-1.103289671444 4.319081809566 0.859216725223 0.000000355419 0.000054735428 -0.000141043347
-1.123910799511 -0.611299698613 0.882135057210 0.000170952272 -0.000139458662 0.000057426984
1.102956682442 3.132705636739 0.859507010507 0.000002080724 -0.000048520027 -0.000132202244
2.623090609181 0.593306408083 4.346533973051 -0.000011790501 0.000044862289 -0.000140456652
4.326077180483 2.621443135760 2.621859023443 0.000085795345 0.000025352575 -0.000039904053
4.850168441743 4.336923629722 4.369420433632 -0.000182764127 0.000123926775 0.000049461302
3.125407682827 4.830612186158 2.621840458094 -0.000082996172 -0.000026538155 -0.000039218201
2.603361532624 3.116283712472 4.371407385700 0.000133634328 -0.000148398268 0.000007518038
4.326426171726 1.123996452853 6.112125937046 -0.000059956105 -0.000073504788 -0.000047355366
4.829437396783 -0.593041359883 4.346236451723 0.000007897045 -0.000052853488 -0.000150103302
3.126656122389 -1.123626196379 6.112368754673 0.000074549057 0.000054668387 -0.000040783430
*K-q9
LMAX=D
4
0.000001332401 3.726117572505 5.175700291645 -0.000002716604 0.000001642992 -0.000015268990
-0.000197354919 -0.000055292242 3.433962803134 -0.000002051683 0.000002537375 -0.000069977067
3.726070659517 -0.000071313842 1.688718066587 0.000002530436 -0.000001276678 -0.000015694623
3.726258454327 3.726124105274 -0.052898282937 0.000001256938 -0.000001573275 -0.000071377361
*H-q1
LMAX=S
8
1.645589490309 -1.104590426862 -0.861560270988 0.000074808548 -0.000014399212 -0.000037482007
1.107709527411 2.087192564557 0.870994061615 0.000021716267 -0.000060392941 -0.000031704362
-1.645059139129 1.104797094982 -0.861733919896 -0.000084557888 0.000012165227 -0.000037719137
-1.108016280876 5.364909903767 0.870367241721 -0.000011387255 0.000063953518 -0.000025168412
2.618217626736 1.638774987946 4.358206206644 -0.000023684118 0.000059655263 -0.000030455562
5.370822735114 2.621176025755 2.625285589478 0.000072734746 -0.000013472488 -0.000038684633
4.834258890407 -1.638794838739 4.357556448347 0.000011872495 -0.000060896635 -0.000024057865
2.080798860308 4.830676826236 2.625470846330 -0.000065309201 0.000017075054 -0.000039165935
&END
&PIMD
TROTTER DIMENSION
2
NORMAL MODES
1.d0
FACMASS
1.d0
DEBROGLIE CENTROID
500.d0
PRINT LEVEL
1
&END
-------------- next part --------------
!
!
&CPMD
PATH INTEGRALS
MOLECULAR DYNAMICS CP
RESTART COORDINATES WAVEFUNCTION LATEST
QUENCH BO
DIPOLE DYNAMICS
TEMPERATURE
30
TIMESTEP
3.0
MAXSTEP
5000
STRUCTURE BONDS ANGLES
&END
&DFT
FUNCTIONAL PBE
&END
&SYSTEM
TESR
3
ANGSTROM
SYMMETRY
TETRAGONAL
CELL ABSOLUTE DEGREE
7.4521 7.4521 6.9740 90.0 90.0 90.0
CUTOFF
100.0
&END
&ATOMS
*P-q5
LMAX=D
4
-0.000112538801 -0.000257971011 0.085418776194 0.000007932823 0.000008771178 0.000197566662
-0.000386462206 3.725906097361 1.818743069213 -0.000002512568 0.000003070257 0.000028444482
3.726475984987 0.000115978117 5.305808846902 0.000002320731 -0.000002478117 0.000036737702
3.726203947966 3.726270081356 3.572687475127 -0.000008458588 -0.000008274446 0.000191316943
*O-q6
LMAX=D
16
-0.600490386602 2.602141683925 2.625080687280 0.000060967901 0.000086616208 -0.000053439124
0.600946700766 -1.104476326417 -0.865392390011 0.000083542387 0.000019093579 -0.000049697416
1.122591234668 0.610080377433 0.884098537159 -0.000126723226 0.000165711276 0.000015819059
0.599604195171 4.849516081793 2.625334257156 -0.000075353000 -0.000065147597 -0.000046957939
-0.600258028492 1.104454843204 -0.865349672403 -0.000084228493 -0.000015681811 -0.000050979794
-1.103289671444 4.319081809566 0.859216725223 0.000000355419 0.000054735428 -0.000141043347
-1.123910799511 -0.611299698613 0.882135057210 0.000170952272 -0.000139458662 0.000057426984
1.102956682442 3.132705636739 0.859507010507 0.000002080724 -0.000048520027 -0.000132202244
2.623090609181 0.593306408083 4.346533973051 -0.000011790501 0.000044862289 -0.000140456652
4.326077180483 2.621443135760 2.621859023443 0.000085795345 0.000025352575 -0.000039904053
4.850168441743 4.336923629722 4.369420433632 -0.000182764127 0.000123926775 0.000049461302
3.125407682827 4.830612186158 2.621840458094 -0.000082996172 -0.000026538155 -0.000039218201
2.603361532624 3.116283712472 4.371407385700 0.000133634328 -0.000148398268 0.000007518038
4.326426171726 1.123996452853 6.112125937046 -0.000059956105 -0.000073504788 -0.000047355366
4.829437396783 -0.593041359883 4.346236451723 0.000007897045 -0.000052853488 -0.000150103302
3.126656122389 -1.123626196379 6.112368754673 0.000074549057 0.000054668387 -0.000040783430
*K-q9
LMAX=D
4
0.000001332401 3.726117572505 5.175700291645 -0.000002716604 0.000001642992 -0.000015268990
-0.000197354919 -0.000055292242 3.433962803134 -0.000002051683 0.000002537375 -0.000069977067
3.726070659517 -0.000071313842 1.688718066587 0.000002530436 -0.000001276678 -0.000015694623
3.726258454327 3.726124105274 -0.052898282937 0.000001256938 -0.000001573275 -0.000071377361
*H-q1
LMAX=S
8
1.645589490309 -1.104590426862 -0.861560270988 0.000074808548 -0.000014399212 -0.000037482007
1.107709527411 2.087192564557 0.870994061615 0.000021716267 -0.000060392941 -0.000031704362
-1.645059139129 1.104797094982 -0.861733919896 -0.000084557888 0.000012165227 -0.000037719137
-1.108016280876 5.364909903767 0.870367241721 -0.000011387255 0.000063953518 -0.000025168412
2.618217626736 1.638774987946 4.358206206644 -0.000023684118 0.000059655263 -0.000030455562
5.370822735114 2.621176025755 2.625285589478 0.000072734746 -0.000013472488 -0.000038684633
4.834258890407 -1.638794838739 4.357556448347 0.000011872495 -0.000060896635 -0.000024057865
2.080798860308 4.830676826236 2.625470846330 -0.000065309201 0.000017075054 -0.000039165935
&END
&PIMD
TROTTER DIMENSION
2
NORMAL MODES
1.d0
FACMASS
1.d0
DEBROGLIE CENTROID
500.d0
PRINT LEVEL
1
&END
More information about the CPMD-list
mailing list