Raman CPHF restart
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Is there a way to restart a Raman calculation that crashed, e.g. for wall time limit on a national supercomputer, at the half of the CPHF cycle (like at the point ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XZ)?
Thank you
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Hi,
On paper, it should be possible but we've been running some tests in the last few days before answering to your question and we have been experiencing some problems with the restart option of CPHF. We are going to run more tests and we will let you know as soon as we will have some updates.
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Dear dariag,
A static CPHF/KS calculation can be restarted from a previous run by using the RESTART keyword inside the INTCPHF block. After running some tests we have found that the RESTART option is not compatible with the use of the DIIS convergence accelerator (active by default), therefore the NODIIS keyword must be included in the input deck of the restart calculation as well, e.g.:
INTCPHF RESTART NODIIS ENDEvery CPHF/KS run writes the necessary information for a restart to file fort.31. This file must be provided as file fort.32.
Hope this helps!
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Dear Davide,
Thank you for the help!
However, I still have problems with it. The calculation apparently restarted. But after two hours crashed with an I/O problem. Can it be that I need to run it with the NODIIS option form the start? (Not only when I do the RESTART) -
Dear dariag,
Yes, this might be the problem, although I was able to restart a test calculation on a small system without inserting the NODIIS keyword in the fist run. May I ask you to share your input file with us?
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Yes sure. No problem.
I'm copying it here below.
Thank you for the helpDaria
Furfural CRYSTAL 0 0 0 19 7.83542762 10.92181175 14.94182734 90.000000 90.000000 90.000000 33 8 1.907561246186E-01 3.035506248522E-01 4.408415126674E-01 8 -4.953260939445E-01 3.221701934644E-01 3.435788389827E-01 6 2.036695655476E-01 3.000622663369E-01 3.482645168957E-01 6 4.363374159111E-02 2.908170991680E-01 3.122160878064E-01 1 1.581732742072E-02 2.880586476013E-01 2.419150131741E-01 6 -7.402527715589E-02 2.893444053747E-01 3.842913887226E-01 1 -2.109486401803E-01 2.822752418693E-01 3.798189138779E-01 6 2.099722211847E-02 2.968688203007E-01 4.606664256414E-01 1 -9.310483322231E-03 2.937832972654E-01 -4.691825366176E-01 6 3.647591498990E-01 3.132132214593E-01 3.052219591009E-01 1 3.550467304924E-01 3.168499490771E-01 2.320173417360E-01 8 2.803460822693E-01 -3.091160241316E-01 4.442088720927E-01 8 -4.110526913885E-01 -3.641439806750E-01 3.516630126321E-01 6 2.872037985115E-01 -3.695128622796E-01 3.626185432797E-01 6 1.245767077225E-01 -3.991101749711E-01 3.362778399038E-01 1 9.163169834882E-02 -4.467733390550E-01 2.755816936910E-01 6 1.226510841197E-02 -3.550438914407E-01 4.034527830796E-01 1 -1.250093786328E-01 -3.609739865930E-01 4.033488316714E-01 6 1.122081912874E-01 -3.009269785992E-01 4.671425614917E-01 1 8.596288473646E-02 -2.539158941058E-01 -4.709004162095E-01 6 4.474098992917E-01 -3.907868742186E-01 3.203804132925E-01 1 4.349587971852E-01 -4.336723578587E-01 2.540887571847E-01 8 1.068738713332E-01 -3.851604875541E-02 3.194441316968E-01 8 -2.354778627755E-01 -1.170305051641E-02 3.709929081706E-01 6 5.921416878240E-02 -5.109842318475E-03 4.052174692072E-01 6 2.027905991547E-01 1.001107546720E-02 4.563966208009E-01 1 2.038099671676E-01 3.508046669402E-02 -4.738476409789E-01 6 3.453540637796E-01 -1.523126326522E-02 4.003413693017E-01 1 4.790458182320E-01 -1.335338648893E-02 4.173410231626E-01 6 2.808235437569E-01 -4.461452496729E-02 3.184022003331E-01 1 3.367732131084E-01 -7.306049141011E-02 2.558072164743E-01 6 -1.187612609562E-01 6.696688015001E-03 4.250681762815E-01 1 -1.454796120848E-01 3.516201574611E-02 4.940534466886E-01 FREQCALC NUMDERIV 2 INTENS INTRAMAN INTCPHF END END BASISSET POB-TZVP-REV2 DFT B3LYP-D3 XLGRID ENDdft SHRINK 4 4 TOLDEE 10 SCFDIR LEVSHIFT 6 1 FMIXING 30 TOLINTEG 7 7 7 7 14 EXCHSIZE 13220300 BIPOSIZE 13220300 ENDscf
