Re: external potential calculation aborts

Posted by Nicolas Ferré on April 13, 2015 at 22:18:17:

In Reply to: external potential calculation aborts posted by Yanan Guo on April 13, 2015 at 15:28:03:

Dear Yanan,
I notice you are not using the most recent patched version of Tinker (v6.3.2). Is there ant reason why?
Unfortunately, the sources for Tinker6.3.2 are no longer available on their web server and I don't time yet to commit a patch for version 6.3.3. If needed, I can send you the 6.3.2 patched version privately and you will only have to compile it in a separate directory.
Best regards,
Nicolas

: Hello Dear Molcas users,

: I am running a QM/MM calculation using the molcas/tinker interface.

: But the calculation just aborts when it is calculating the external potential, because the output is very long, so I just post the last part:

: --- Start Module: alaska at Sat Apr 11 06:05:56 2015

:
: ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
: MOLCAS executing module ALASKA with 8000 MB of memory
: at 06:05:56 Sat Apr 11 2015
: ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

:
: (followed is the molecular gradients calculation staff, I did not post the details)

: ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
: MOLCAS executing module ESPF with 8000 MB of memory
: at 06:26:05 Sat Apr 11 2015
: ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

:
: QM/MM: found 1 MM atoms
: Multipoles passed to Tinker

: ######################################################################
: ##########################################################################
: ### ###
: ### TINKER --- Software Tools for Molecular Design ###
: ## ##
: ## Version 6.2 February 2013 ##
: ## ##
: ## Copyright (c) Jay William Ponder 1990-2013 ##
: ### All Rights Reserved ###
: ### ###
: ##########################################################################
: ######################################################################

:
: ## QM/MM modifications: February 2014 ##
: ## Nicolas Ferre, Aix-Marseille Universite ##
: ## Federico Melaccio, Universita di Siena ##

:
: This is a QM/MM calculation

: 24599 is defined as a QM/MM Link Atom
: Tinker is called by MOLCAS
: Additional Partial Charges for Specific Atoms :

: Atom Charge

: 3488 0.0000
: 3489 0.0000
: 3490 0.0000
: 3473 0.5100
: 3474 -0.5100
: 3475 -0.4700
: 3476 0.3100
: 3477 0.0700
: 3478 0.0900
: 3479 -0.1800
: 3480 0.0900
: 3481 0.0900
: 3482 -0.1800
: 3483 0.0900
: 3484 0.0900
: 3485 -0.1800
: 3486 0.0900
: 3487 0.0900
: 3541 0.5100
: 3542 -0.5100
: 3543 -0.4700
: 3544 0.3100
: 1409 -0.1800
: 1410 0.0900
: 1411 0.0900
: 1412 -0.1800
: 1413 0.0900
: 1414 0.0900
: 1415 0.6200
: 1416 -0.7600

: 1417 -0.7600
: 3420 -0.1800
: 3421 0.0900
: 3422 0.0900
: 3423 0.6200
: 3424 -0.7600
: 3425 -0.7600
: TKR2QM -- 3488 was inactive. Now active.
: TKR2QM -- 3491 was inactive. Now active.
: TKR2QM -- 3492 was inactive. Now active.
: TKR2QM -- 3493 was inactive. Now active.
: TKR2QM -- 3494 was inactive. Now active.
: TKR2QM -- 3495 was inactive. Now active.
: TKR2QM -- 3496 was inactive. Now active.
: TKR2QM -- 3497 was inactive. Now active.
: TKR2QM -- 3498 was inactive. Now active.
: TKR2QM -- 3499 was inactive. Now active.
: TKR2QM -- 3500 was inactive. Now active.
: TKR2QM -- 3501 was inactive. Now active.
: TKR2QM -- 3502 was inactive. Now active.
: TKR2QM -- 3503 was inactive. Now active.
: TKR2QM -- 3504 was inactive. Now active.
: TKR2QM -- 3505 was inactive. Now active.
: TKR2QM -- 3506 was inactive. Now active.
: TKR2QM -- 3507 was inactive. Now active.
: TKR2QM -- 3508 was inactive. Now active.
: TKR2QM -- 3509 was inactive. Now active.
: TKR2QM -- 3510 was inactive. Now active.
: TKR2QM -- 3511 was inactive. Now active.
: TKR2QM -- 3512 was inactive. Now active.
: TKR2QM -- 3513 was inactive. Now active.
: TKR2QM -- 3514 was inactive. Now active.
: TKR2QM -- 3515 was inactive. Now active.
: TKR2QM -- 3516 was inactive. Now active.
: TKR2QM -- 3517 was inactive. Now active.
: TKR2QM -- 3518 was inactive. Now active.
: TKR2QM -- 3519 was inactive. Now active.
: TKR2QM -- 3520 was inactive. Now active.
: TKR2QM -- 3521 was inactive. Now active.
: TKR2QM -- 3522 was inactive. Now active.
: TKR2QM -- 3523 was inactive. Now active.
: TKR2QM -- 3524 was inactive. Now active.
: TKR2QM -- 3525 was inactive. Now active.
: TKR2QM -- 3526 was inactive. Now active.
: TKR2QM -- 3527 was inactive. Now active.
: TKR2QM -- 3528 was inactive. Now active.
: TKR2QM -- 3529 was inactive. Now active.
: TKR2QM -- 3530 was inactive. Now active.
: TKR2QM -- 3531 was inactive. Now active.
: TKR2QM -- 3532 was inactive. Now active.
: TKR2QM -- 3533 was inactive. Now active.
: TKR2QM -- 3534 was inactive. Now active.
: TKR2QM -- 3535 was inactive. Now active.
: TKR2QM -- 3536 was inactive. Now active.
: TKR2QM -- 3537 was inactive. Now active.
: TKR2QM -- 3538 was inactive. Now active.
: TKR2QM -- 3539 was inactive. Now active.
: TKR2QM -- 3540 was inactive. Now active.
: TKR2QM -- 24599 was inactive. Now active.

: Coordinates/multipoles updated from MOLCAS

: Tinker is computing the MM contribution to the QM/MM energy
: and the MM contributions to the gradient
: eb = 0.09197626 ua = 57.71597646 kcal/mol
: ea = 0.18822492 ua = 118.11292327 kcal/mol
: eid = 0.00770329 ua = 4.83388563 kcal/mol
: et = 0.12702727 ua = 79.71081678 kcal/mol
: ev = -0.24865851 ua = -156.03557083 kcal/mol
: ec = 0.49913997 ua = 313.21505756 kcal/mol

: Tinker is computing the MM electrostatic potential
: Back from Tinker

: MM gradients have been updated
: External potential:
: Atom E Fx Fy Fz Gxx Gyy Gzz Gxy Gxz Gyz
: 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 2 -0.55840 0.00585 0.01205 0.01380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 3 -0.61596 0.01429 0.03201 0.03226 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 4 -0.52687 -0.00524 0.00945 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 5 -0.53111 -0.01905 0.00105 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 6 -0.50513 -0.00581 0.01279 0.00439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 7 -0.52198 -0.00620 0.01441 0.00751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 8 -0.46992 -0.00593 0.01145 0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 9 -0.46488 -0.00475 0.00866 -0.00240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 10 -0.44580 -0.00485 0.01076 -0.00888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 11 -0.46890 -0.00373 0.00442 0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 12 -0.47823 -0.00715 0.01246 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 13 -0.44369 -0.00842 0.01267 0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 14 -0.45790 -0.01228 0.01516 0.00664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 15 -0.40540 -0.00665 0.01299 -0.00101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 16 -0.39387 -0.00396 0.01296 -0.00284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 17 -0.37701 -0.00711 0.01162 -0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 18 -0.38373 -0.00924 0.01325 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 19 -0.34806 -0.00552 0.00858 -0.00307 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 20 -0.34529 -0.00594 0.00694 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 21 -0.35516 -0.00625 0.00300 0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 22 -0.32680 -0.00614 0.00668 -0.00113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 23 -0.35230 -0.00572 0.00904 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 24 -0.32386 -0.00419 0.00821 -0.00364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 25 -0.32562 -0.00509 0.00823 -0.00352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 26 -0.30098 -0.00190 0.00780 -0.00403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 27 -0.29911 -0.00307 0.00830 -0.00568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 28 -0.28361 -0.00013 0.00706 -0.00286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 29 -0.26783 0.00066 0.00636 -0.00253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 30 -0.26472 -0.00026 0.00722 -0.00154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 31 -0.26483 0.00132 0.00740 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 32 -0.27658 -0.00123 0.00778 -0.00241 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
: 33 -0.25056 -0.00059 0.00685 -0.00059 0.00000 --- Stop Module: alaska at Sat Apr 11 06:27:00 2015 /rc= -1 (Unknown) ---
: --- Module alaska spent 21 minutes and 4 seconds
: Aborting..
:
: The following is my input file:

: ++ --------- Input file ---------

: > EXPORT MOLCAS_MOLDEN=ON
: > EXPORT MOLCAS_REDUCE_PRT=NO
: > EXPORT MOLCAS_PRINT=3
: > FOREACH DIHEDRAL in (10.0)
: &Gateway
: tinker
: basis
: 6-31g*
: group
: nosym
: RICD
: Constraint
: a
: DIHEDRAL C13 C8 C6 C4
: Value
: a
: $DIHEDRAL degree
: End of Constraints
: >> FOREACH A in (1..1000)
: &Seward
: Title
: QM/MM Eisomer peptide_switch
: Doana
: &Espf
: External
: Tinker
: lamorok
: &Rasscf
: lumorb
: charge
: 1
: spin
: 1
: nActEl
: 12 0 0
: Inactive
: 78
: Ras2
: 12
: CIROOT
: 3 3
: 1 2 3
: 1 1 1
: RlxRoot
: 2
: >> COPY $Project.JobIph $Project.JobOld
: &Mclr
: THREshold
: 1.0e-02
: &Alaska
: &Slapaf
: Iterations
: 1000
: Cartesian
: rHidden
: 10.0
: >> ENDDO <<
: >ENDDO
: --------------------------------------------------

: Any advice would be very appreciated. Thank you very much!

: Best Regards
: Yanan

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Comments:
: Dear Yanan, : I notice you are not using the most recent patched version of Tinker (v6.3.2). Is there ant reason why? : Unfortunately, the sources for Tinker6.3.2 are no longer available on their web server and I don't time yet to commit a patch for version 6.3.3. If needed, I can send you the 6.3.2 patched version privately and you will only have to compile it in a separate directory. : Best regards, : Nicolas : : : Hello Dear Molcas users, : : I am running a QM/MM calculation using the molcas/tinker interface. : : But the calculation just aborts when it is calculating the external potential, because the output is very long, so I just post the last part: : : --- Start Module: alaska at Sat Apr 11 06:05:56 2015 : : : : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : : MOLCAS executing module ALASKA with 8000 MB of memory : : at 06:05:56 Sat Apr 11 2015 : : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : : : : (followed is the molecular gradients calculation staff, I did not post the details) : : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : : MOLCAS executing module ESPF with 8000 MB of memory : : at 06:26:05 Sat Apr 11 2015 : : ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() : : : : QM/MM: found 1 MM atoms : : Multipoles passed to Tinker : : ###################################################################### : : ########################################################################## : : ### ### : : ### TINKER --- Software Tools for Molecular Design ### : : ## ## : : ## Version 6.2 February 2013 ## : : ## ## : : ## Copyright (c) Jay William Ponder 1990-2013 ## : : ### All Rights Reserved ### : : ### ### : : ########################################################################## : : ###################################################################### : : : : ## QM/MM modifications: February 2014 ## : : ## Nicolas Ferre, Aix-Marseille Universite ## : : ## Federico Melaccio, Universita di Siena ## : : : : This is a QM/MM calculation : : 24599 is defined as a QM/MM Link Atom : : Tinker is called by MOLCAS : : Additional Partial Charges for Specific Atoms : : : Atom Charge : : 3488 0.0000 : : 3489 0.0000 : : 3490 0.0000 : : 3473 0.5100 : : 3474 -0.5100 : : 3475 -0.4700 : : 3476 0.3100 : : 3477 0.0700 : : 3478 0.0900 : : 3479 -0.1800 : : 3480 0.0900 : : 3481 0.0900 : : 3482 -0.1800 : : 3483 0.0900 : : 3484 0.0900 : : 3485 -0.1800 : : 3486 0.0900 : : 3487 0.0900 : : 3541 0.5100 : : 3542 -0.5100 : : 3543 -0.4700 : : 3544 0.3100 : : 1409 -0.1800 : : 1410 0.0900 : : 1411 0.0900 : : 1412 -0.1800 : : 1413 0.0900 : : 1414 0.0900 : : 1415 0.6200 : : 1416 -0.7600 : : 1417 -0.7600 : : 3420 -0.1800 : : 3421 0.0900 : : 3422 0.0900 : : 3423 0.6200 : : 3424 -0.7600 : : 3425 -0.7600 : : TKR2QM -- 3488 was inactive. Now active. : : TKR2QM -- 3491 was inactive. Now active. : : TKR2QM -- 3492 was inactive. Now active. : : TKR2QM -- 3493 was inactive. Now active. : : TKR2QM -- 3494 was inactive. Now active. : : TKR2QM -- 3495 was inactive. Now active. : : TKR2QM -- 3496 was inactive. Now active. : : TKR2QM -- 3497 was inactive. Now active. : : TKR2QM -- 3498 was inactive. Now active. : : TKR2QM -- 3499 was inactive. Now active. : : TKR2QM -- 3500 was inactive. Now active. : : TKR2QM -- 3501 was inactive. Now active. : : TKR2QM -- 3502 was inactive. Now active. : : TKR2QM -- 3503 was inactive. Now active. : : TKR2QM -- 3504 was inactive. Now active. : : TKR2QM -- 3505 was inactive. Now active. : : TKR2QM -- 3506 was inactive. Now active. : : TKR2QM -- 3507 was inactive. Now active. : : TKR2QM -- 3508 was inactive. Now active. : : TKR2QM -- 3509 was inactive. Now active. : : TKR2QM -- 3510 was inactive. Now active. : : TKR2QM -- 3511 was inactive. Now active. : : TKR2QM -- 3512 was inactive. Now active. : : TKR2QM -- 3513 was inactive. Now active. : : TKR2QM -- 3514 was inactive. Now active. : : TKR2QM -- 3515 was inactive. Now active. : : TKR2QM -- 3516 was inactive. Now active. : : TKR2QM -- 3517 was inactive. Now active. : : TKR2QM -- 3518 was inactive. Now active. : : TKR2QM -- 3519 was inactive. Now active. : : TKR2QM -- 3520 was inactive. Now active. : : TKR2QM -- 3521 was inactive. Now active. : : TKR2QM -- 3522 was inactive. Now active. : : TKR2QM -- 3523 was inactive. Now active. : : TKR2QM -- 3524 was inactive. Now active. : : TKR2QM -- 3525 was inactive. Now active. : : TKR2QM -- 3526 was inactive. Now active. : : TKR2QM -- 3527 was inactive. Now active. : : TKR2QM -- 3528 was inactive. Now active. : : TKR2QM -- 3529 was inactive. Now active. : : TKR2QM -- 3530 was inactive. Now active. : : TKR2QM -- 3531 was inactive. Now active. : : TKR2QM -- 3532 was inactive. Now active. : : TKR2QM -- 3533 was inactive. Now active. : : TKR2QM -- 3534 was inactive. Now active. : : TKR2QM -- 3535 was inactive. Now active. : : TKR2QM -- 3536 was inactive. Now active. : : TKR2QM -- 3537 was inactive. Now active. : : TKR2QM -- 3538 was inactive. Now active. : : TKR2QM -- 3539 was inactive. Now active. : : TKR2QM -- 3540 was inactive. Now active. : : TKR2QM -- 24599 was inactive. Now active. : : Coordinates/multipoles updated from MOLCAS : : Tinker is computing the MM contribution to the QM/MM energy : : and the MM contributions to the gradient : : eb = 0.09197626 ua = 57.71597646 kcal/mol : : ea = 0.18822492 ua = 118.11292327 kcal/mol : : eid = 0.00770329 ua = 4.83388563 kcal/mol : : et = 0.12702727 ua = 79.71081678 kcal/mol : : ev = -0.24865851 ua = -156.03557083 kcal/mol : : ec = 0.49913997 ua = 313.21505756 kcal/mol : : Tinker is computing the MM electrostatic potential : : Back from Tinker : : MM gradients have been updated : : External potential: : : Atom E Fx Fy Fz Gxx Gyy Gzz Gxy Gxz Gyz : : 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 2 -0.55840 0.00585 0.01205 0.01380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 3 -0.61596 0.01429 0.03201 0.03226 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 4 -0.52687 -0.00524 0.00945 0.00475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 5 -0.53111 -0.01905 0.00105 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 6 -0.50513 -0.00581 0.01279 0.00439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 7 -0.52198 -0.00620 0.01441 0.00751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 8 -0.46992 -0.00593 0.01145 0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 9 -0.46488 -0.00475 0.00866 -0.00240 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 10 -0.44580 -0.00485 0.01076 -0.00888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 11 -0.46890 -0.00373 0.00442 0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 12 -0.47823 -0.00715 0.01246 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 13 -0.44369 -0.00842 0.01267 0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 14 -0.45790 -0.01228 0.01516 0.00664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 15 -0.40540 -0.00665 0.01299 -0.00101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 16 -0.39387 -0.00396 0.01296 -0.00284 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 17 -0.37701 -0.00711 0.01162 -0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 18 -0.38373 -0.00924 0.01325 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 19 -0.34806 -0.00552 0.00858 -0.00307 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 20 -0.34529 -0.00594 0.00694 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 21 -0.35516 -0.00625 0.00300 0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 22 -0.32680 -0.00614 0.00668 -0.00113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 23 -0.35230 -0.00572 0.00904 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 24 -0.32386 -0.00419 0.00821 -0.00364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 25 -0.32562 -0.00509 0.00823 -0.00352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 26 -0.30098 -0.00190 0.00780 -0.00403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 27 -0.29911 -0.00307 0.00830 -0.00568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 28 -0.28361 -0.00013 0.00706 -0.00286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 29 -0.26783 0.00066 0.00636 -0.00253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 30 -0.26472 -0.00026 0.00722 -0.00154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 31 -0.26483 0.00132 0.00740 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 32 -0.27658 -0.00123 0.00778 -0.00241 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 : : 33 -0.25056 -0.00059 0.00685 -0.00059 0.00000 --- Stop Module: alaska at Sat Apr 11 06:27:00 2015 /rc= -1 (Unknown) --- : : --- Module alaska spent 21 minutes and 4 seconds : : Aborting.. : : : : The following is my input file: : : ++ --------- Input file --------- : : > EXPORT MOLCAS_MOLDEN=ON : : > EXPORT MOLCAS_REDUCE_PRT=NO : : > EXPORT MOLCAS_PRINT=3 : : > FOREACH DIHEDRAL in (10.0) : : &Gateway : : tinker : : basis : : 6-31g* : : group : : nosym : : RICD : : Constraint : : a : : DIHEDRAL C13 C8 C6 C4 : : Value : : a : : $DIHEDRAL degree : : End of Constraints : : >> FOREACH A in (1..1000) : : &Seward : : Title : : QM/MM Eisomer peptide_switch : : Doana : : &Espf : : External : : Tinker : : lamorok : : &Rasscf : : lumorb : : charge : : 1 : : spin : : 1 : : nActEl : : 12 0 0 : : Inactive : : 78 : : Ras2 : : 12 : : CIROOT : : 3 3 : : 1 2 3 : : 1 1 1 : : RlxRoot : : 2 : : >> COPY $Project.JobIph $Project.JobOld : : &Mclr : : THREshold : : 1.0e-02 : : &Alaska : : &Slapaf : : Iterations : : 1000 : : Cartesian : : rHidden : : 10.0 : : >> ENDDO << : : >ENDDO : : -------------------------------------------------- : : Any advice would be very appreciated. Thank you very much! : : Best Regards : : Yanan

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