2 ! Note: the context of this file is case sensitive.
4 subroutine bilans ! in zscorez.F
13 integer dimension(2049,4) :: indstart
14 integer dimension(2049,4) :: indend
15 integer dimension(2049,4) :: idispl
16 integer dimension(2049,4) :: scount
17 integer dimension(2049) :: indstart_map
18 integer dimension(2049) :: indend_map
19 integer dimension(2049) :: idispl_map
20 integer dimension(2049) :: scount_map
21 integer dimension(200000,4) :: i2ii
22 character*256 :: thetname
23 character*256 :: rotname
24 character*256 :: torname
25 character*256 :: tordname
26 character*256 :: bondname
27 character*256 :: fouriername
28 character*256 :: elename
29 character*256 :: sidename
30 character*256 :: scpname
31 character*256 :: sccorname
32 character*256 :: patname
33 character*256 :: outname
34 character*256 :: intname
35 character*256 :: pdbname
36 character*256 :: mol2name
37 character*256 :: statname
38 character*256 :: intinname
39 character*256 :: entname
40 character*256 :: restartname
41 character*256 :: prefix
43 character*256 :: scratchdir
44 character*256 :: sidepname
45 character*256 :: liptranname
46 character dimension(10,4,256),intent(c) :: pdbfile
47 character*256 :: csa_rbank
48 character*256 :: csa_seed
49 character*256 :: csa_history
50 character*256 :: csa_bank
51 character*256 :: csa_bank1
52 character*256 :: csa_alpha
53 character*256 :: csa_alpha1
54 character*256 :: csa_bankt
55 character*256 :: csa_int
56 character*256 :: csa_bank_reminimized
57 character*256 :: csa_native_int
58 character*256 :: csa_in
61 integer :: icsa_history
65 integer :: icsa_alpha1
68 integer :: icsa_bank_reminimized
69 integer :: icsa_native_int
93 integer :: iliptranpar
94 double precision dimension(11) :: ttask
95 integer dimension(11) :: nctask
96 common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii
97 common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname
98 common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile
99 common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in
100 common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in
101 common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar
102 common /timing/ ttask,nctask
103 end subroutine bilans
104 subroutine proc_groups ! in zscorez.F
113 integer dimension(2049,4) :: indstart
114 integer dimension(2049,4) :: indend
115 integer dimension(2049,4) :: idispl
116 integer dimension(2049,4) :: scount
117 integer dimension(2049) :: indstart_map
118 integer dimension(2049) :: indend_map
119 integer dimension(2049) :: idispl_map
120 integer dimension(2049) :: scount_map
121 integer dimension(200000,4) :: i2ii
122 character*256 :: thetname
123 character*256 :: rotname
124 character*256 :: torname
125 character*256 :: tordname
126 character*256 :: bondname
127 character*256 :: fouriername
128 character*256 :: elename
129 character*256 :: sidename
130 character*256 :: scpname
131 character*256 :: sccorname
132 character*256 :: patname
133 character*256 :: outname
134 character*256 :: intname
135 character*256 :: pdbname
136 character*256 :: mol2name
137 character*256 :: statname
138 character*256 :: intinname
139 character*256 :: entname
140 character*256 :: restartname
141 character*256 :: prefix
143 character*256 :: scratchdir
144 character*256 :: sidepname
145 character*256 :: liptranname
146 character dimension(10,4,256),intent(c) :: pdbfile
147 character*256 :: csa_rbank
148 character*256 :: csa_seed
149 character*256 :: csa_history
150 character*256 :: csa_bank
151 character*256 :: csa_bank1
152 character*256 :: csa_alpha
153 character*256 :: csa_alpha1
154 character*256 :: csa_bankt
155 character*256 :: csa_int
156 character*256 :: csa_bank_reminimized
157 character*256 :: csa_native_int
158 character*256 :: csa_in
159 integer :: icsa_rbank
161 integer :: icsa_history
163 integer :: icsa_bank1
164 integer :: icsa_alpha
165 integer :: icsa_alpha1
166 integer :: icsa_bankt
168 integer :: icsa_bank_reminimized
169 integer :: icsa_native_int
193 integer :: iliptranpar
194 double precision dimension(10,7,4) :: betat
195 double precision dimension(7,4) :: betmin
196 double precision dimension(7,4) :: betmax
197 double precision dimension(10,4) :: target_cv
198 double precision dimension(10,4) :: weicv
199 double precision dimension(4) :: wcv
200 double precision dimension(1,10,5,4) :: nuexp
201 double precision dimension(1,10,5,4) :: weinat
202 double precision dimension(5,4) :: wnat
203 double precision dimension(10,4) :: weilik
204 double precision :: step_scan
205 integer dimension(7,4) :: nbeta
212 integer :: maxstep_scan
213 logical :: restart_flag
214 common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii
215 common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname
216 common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile
217 common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in
218 common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in
219 common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar
220 common /vmcpar/ betat,betmin,betmax,target_cv,weicv,wcv,nuexp,weinat,wnat,weilik,step_scan,nbeta,opt_mode,nmcm,iprt,mode,iseed,maxstep,maxstep_scan,restart_flag
221 end subroutine proc_groups
222 subroutine work_partition(lprint) ! in zscorez.F
232 integer dimension(2049,4) :: indstart
233 integer dimension(2049,4) :: indend
234 integer dimension(2049,4) :: idispl
235 integer dimension(2049,4) :: scount
236 integer dimension(2049) :: indstart_map
237 integer dimension(2049) :: indend_map
238 integer dimension(2049) :: idispl_map
239 integer dimension(2049) :: scount_map
240 integer dimension(200000,4) :: i2ii
241 character*256 :: thetname
242 character*256 :: rotname
243 character*256 :: torname
244 character*256 :: tordname
245 character*256 :: bondname
246 character*256 :: fouriername
247 character*256 :: elename
248 character*256 :: sidename
249 character*256 :: scpname
250 character*256 :: sccorname
251 character*256 :: patname
252 character*256 :: outname
253 character*256 :: intname
254 character*256 :: pdbname
255 character*256 :: mol2name
256 character*256 :: statname
257 character*256 :: intinname
258 character*256 :: entname
259 character*256 :: restartname
260 character*256 :: prefix
262 character*256 :: scratchdir
263 character*256 :: sidepname
264 character*256 :: liptranname
265 character dimension(10,4,256),intent(c) :: pdbfile
266 character*256 :: csa_rbank
267 character*256 :: csa_seed
268 character*256 :: csa_history
269 character*256 :: csa_bank
270 character*256 :: csa_bank1
271 character*256 :: csa_alpha
272 character*256 :: csa_alpha1
273 character*256 :: csa_bankt
274 character*256 :: csa_int
275 character*256 :: csa_bank_reminimized
276 character*256 :: csa_native_int
277 character*256 :: csa_in
278 double precision dimension(200000,4) :: rmstb
279 integer dimension(5) :: ntot
280 integer dimension(5) :: ntot_work
281 integer dimension(200000,4) :: list_conf
282 integer dimension(200000,4) :: tsil
284 integer :: icsa_rbank
286 integer :: icsa_history
288 integer :: icsa_bank1
289 integer :: icsa_alpha
290 integer :: icsa_alpha1
291 integer :: icsa_bankt
293 integer :: icsa_bank_reminimized
294 integer :: icsa_native_int
318 integer :: iliptranpar
319 double precision dimension(10,7,4) :: betat
320 double precision dimension(7,4) :: betmin
321 double precision dimension(7,4) :: betmax
322 double precision dimension(10,4) :: target_cv
323 double precision dimension(10,4) :: weicv
324 double precision dimension(4) :: wcv
325 double precision dimension(1,10,5,4) :: nuexp
326 double precision dimension(1,10,5,4) :: weinat
327 double precision dimension(5,4) :: wnat
328 double precision dimension(10,4) :: weilik
329 double precision :: step_scan
330 integer dimension(7,4) :: nbeta
337 integer :: maxstep_scan
338 logical :: restart_flag
339 common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii
340 common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname
341 common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile
342 common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in
343 common /classes/ rmstb,ntot,ntot_work,list_conf,tsil,nprot
344 common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in
345 common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar
346 common /vmcpar/ betat,betmin,betmax,target_cv,weicv,wcv,nuexp,weinat,wnat,weilik,step_scan,nbeta,opt_mode,nmcm,iprt,mode,iseed,maxstep,maxstep_scan,restart_flag
347 end subroutine work_partition
348 subroutine jebadelko(nvarr) ! in zscorez.F
350 double precision dimension(3,300.0,10000,4) :: eneps
351 double precision dimension(3,300.0) :: eneps_temp
352 double precision dimension(21,4,ntyp + 23,ntyp + 23,2) :: etor_temp
353 double precision dimension(36,25) :: ebend_temp_kcc
354 double precision dimension(6,6,21,ntyp + 23,ntyp + 23) :: etor_temp_kcc
355 double precision dimension(300.0,10,4) :: enepsave_ftot
356 double precision dimension(300.0,10,4) :: eneps_mix_ftot
357 double precision dimension(300.0,10,4) :: eneps_mix_fbistot
358 double precision dimension(300.0,10,4) :: eneps_mixsq_ftot
359 double precision dimension(600,10000,4) :: entor
360 double precision dimension(600,10,4) :: entorave_ftot
361 double precision dimension(600,10,4) :: entorave_fprimtot
362 double precision dimension(600,10,4) :: entorave_fbistot
363 double precision dimension(600,10,4) :: entor_mix_ftot
364 double precision dimension(600,10,4) :: entor_mix_fprimtot
365 double precision dimension(600,10,4) :: entor_mix_fbistot
366 double precision dimension(600,10,4) :: entor_mixsq_ftot
367 double precision dimension(10,3,4) :: efree
368 double precision dimension(10,4) :: efree0
369 double precision dimension(10,3,4) :: elowest
370 double precision dimension(10,3,4) :: elowest_ent
371 double precision dimension(10,4) :: emean_ftot
372 double precision dimension(10,4) :: ebis_ftot
373 double precision dimension(25,10,4) :: eave_pftot
374 double precision dimension(25,10,4) :: eave_pfprimtot
375 double precision dimension(25,10,4) :: eave_pfbistot
376 double precision dimension(25,10,4) :: emix_pftot
377 double precision dimension(25,10,4) :: emix_pfprimtot
378 double precision dimension(25,10,4) :: emix_pfbistot
379 double precision dimension(10,4) :: esquare_ftot
380 double precision dimension(25,10,4) :: emixsq_pftot
381 double precision dimension(1,10,5,4) :: nuave
382 double precision dimension(25,1,10,5,4) :: nu_pf
383 double precision dimension(300.0,1,10,5,4) :: nuepsave_f
384 double precision dimension(600,1,10,5,4) :: nutorave_f
385 double precision dimension(1000,1) :: rder
386 double precision dimension(300.0,1) :: reps
387 double precision dimension(10,4) :: zvtot
388 double precision dimension(4) :: heatbase
389 double precision dimension(1000,10,4) :: zvdertot
390 double precision dimension(300.0,10,4) :: zvepstot
391 double precision dimension(600,1) :: rtor
392 double precision dimension(600,10,4) :: zvtortot
393 double precision dimension(1000,10,4) :: sumqder
394 double precision dimension(300.0,10,4) :: sumqeps
395 double precision dimension(600,10,4) :: sumqtor
396 double precision dimension(10,4) :: sumlik
397 double precision dimension(1000,10,4) :: sumlikder
398 double precision dimension(300.0,10,4) :: sumlikeps
399 double precision dimension(600,10,4) :: sumliktor
400 double precision dimension(300.0,10,4) :: enepslowest_f
401 double precision dimension(600,10,4) :: entorlowest_f
402 integer dimension(10,7,4) :: ind_lowest
411 integer dimension(2049,4) :: indstart
412 integer dimension(2049,4) :: indend
413 integer dimension(2049,4) :: idispl
414 integer dimension(2049,4) :: scount
415 integer dimension(2049) :: indstart_map
416 integer dimension(2049) :: indend_map
417 integer dimension(2049) :: idispl_map
418 integer dimension(2049) :: scount_map
419 integer dimension(200000,4) :: i2ii
420 double precision dimension(10000,10,4) :: ptab
421 double precision dimension(4) :: sigma2
422 double precision dimension(1,5,200000,4) :: nu
423 double precision dimension(1,5) :: nutemp
424 integer dimension(5,4) :: numnat
425 integer dimension(4) :: natlike
427 integer dimension(5) :: natliktemp
428 integer dimension(5,4) :: natdim
429 logical :: print_refstr
430 logical dimension(4) :: caonly
431 logical dimension(4) :: sconly
432 logical dimension(4) :: rmscomp
433 character*256 :: thetname
434 character*256 :: rotname
435 character*256 :: torname
436 character*256 :: tordname
437 character*256 :: bondname
438 character*256 :: fouriername
439 character*256 :: elename
440 character*256 :: sidename
441 character*256 :: scpname
442 character*256 :: sccorname
443 character*256 :: patname
446 character*256 :: outname
447 character*256 :: intname
448 character*256 :: pdbname
449 character*256 :: mol2name
450 character*256 :: statname
451 character*256 :: intinname
452 character*256 :: entname
453 character*256 :: restartname
454 character*256 :: prefix
456 character*256 :: scratchdir
457 character*256 :: sidepname
458 character*256 :: liptranname
459 character dimension(10,4,256),intent(c) :: pdbfile
460 double precision :: stime
461 double precision :: timlim
462 double precision :: batime
463 double precision :: prevtim
464 double precision :: safety
465 double precision :: rstime
468 logical :: cutoffviol
469 logical :: cutoffeval
471 character*256 :: csa_rbank
472 character*256 :: csa_seed
473 character*256 :: csa_history
474 character*256 :: csa_bank
475 character*256 :: csa_bank1
476 character*256 :: csa_alpha
477 character*256 :: csa_alpha1
478 character*256 :: csa_bankt
479 character*256 :: csa_int
480 character*256 :: csa_bank_reminimized
481 character*256 :: csa_native_int
482 character*256 :: csa_in
483 double precision dimension(10000,25,4) :: enetb
484 double precision dimension(10000,25,4) :: enetb_orig
485 double precision dimension(10000,25,4) :: enetb_oorig
486 double precision dimension(200000,4) :: e_total
487 double precision dimension(200000,4) :: etot_orig
488 double precision dimension(200000,4) :: eini
489 double precision dimension(200000,4) :: entfac
490 double precision dimension(200000,10) :: e_total_t
491 double precision dimension(200000,10) :: weirms
492 double precision dimension(25) :: enetb_max
493 double precision dimension(10,7,4) :: emin_orig
494 double precision dimension(4) :: enecut
495 double precision dimension(4) :: enecut_min
496 double precision dimension(4) :: enecut_max
497 double precision dimension(10,7,4) :: evar
498 double precision dimension(4) :: e_lowb
499 double precision dimension(4) :: t_lowb
502 integer dimension(4) :: nchunk_ene
503 integer dimension(4) :: nchunk_conf
504 integer dimension(4) :: hefac
505 integer dimension(4) :: htfac
506 integer dimension(4) :: hemax_low
507 integer dimension(4) :: htmax_low
508 double precision dimension(25) :: ww
509 double precision dimension(25) :: ww0
510 double precision dimension(25) :: ww_low
511 double precision dimension(25) :: ww_up
512 double precision dimension(25) :: ww_orig
513 double precision dimension(25) :: ww_oorig
514 double precision dimension(4,ntyp + 25,ntyp + 25,2) :: weitor
515 double precision dimension(4,ntyp + 25,ntyp + 25,2) :: weitor_low
516 double precision dimension(4,ntyp + 25,ntyp + 25,2) :: weitor_up
517 double precision dimension(1000) :: x_orig
518 double precision dimension(2,2) :: epp_low
519 double precision dimension(2,2) :: epp_up
520 double precision dimension(2,2) :: rpp_low
521 double precision dimension(2,2) :: rpp_up
522 double precision dimension(2,2) :: elpp6_low
523 double precision dimension(2,2) :: elpp6_up
524 double precision dimension(2,2) :: elpp3_low
525 double precision dimension(2,2) :: elpp3_up
526 double precision dimension(13,25) :: b_low
527 double precision dimension(13,25) :: b_up
528 double precision dimension(3,2,25) :: bnew1_low
529 double precision dimension(3,2,25) :: bnew1_up
530 double precision dimension(3,2,25) :: bnew2_low
531 double precision dimension(3,2,25) :: bnew2_up
532 double precision dimension(3,2,25) :: ccnew_low
533 double precision dimension(3,2,25) :: ccnew_up
534 double precision dimension(3,2,25) :: ddnew_low
535 double precision dimension(3,2,25) :: ddnew_up
536 double precision dimension(3,25) :: e0new_low
537 double precision dimension(3,25) :: e0new_up
538 double precision dimension(2,2,2,25) :: eenew_low
539 double precision dimension(2,2,2,25) :: eenew_up
540 double precision dimension(1000) :: x_up
541 double precision dimension(1000) :: x_low
542 double precision dimension(25,2) :: epscp_low
543 double precision dimension(25,2) :: epscp_up
544 double precision dimension(25,2) :: rscp_low
545 double precision dimension(25,2) :: rscp_up
546 double precision dimension(24) :: epss_low
547 double precision dimension(24) :: epss_up
548 double precision dimension(300.0) :: epsp_low
549 double precision dimension(300.0) :: epsp_up
550 double precision dimension(5,24) :: sigma_low
551 double precision dimension(5,24) :: sigma_up
552 double precision dimension(1000) :: xm
553 double precision dimension(25,10,7,4) :: escal
554 double precision dimension(25,10,7,4) :: escalprim
555 double precision dimension(25,10,7,4) :: escalbis
556 integer dimension(25) :: imask
557 integer :: nsingle_sc
559 integer dimension(24) :: ityp_ssc
560 integer dimension(2,300.0) :: ityp_psc
561 integer dimension(2,2,4) :: mask_elec
562 integer dimension(4,ntyp + 25,ntyp + 25,2) :: mask_tor
563 integer dimension(13,25) :: mask_fourier
564 integer dimension(3,2,25) :: mask_bnew1
565 integer dimension(3,2,25) :: mask_bnew2
566 integer dimension(3,2,25) :: mask_ccnew
567 integer dimension(3,2,25) :: mask_ddnew
568 integer dimension(3,25) :: mask_e0new
569 integer dimension(2,2,2,25) :: mask_eenew
570 integer dimension(5,24) :: mask_sigma
571 integer dimension(25,2,2) :: mask_scp
572 logical :: mod_other_params
573 integer dimension(4) :: mod_fourier
577 logical :: mod_side_other
580 integer dimension(25) :: iw
581 double precision dimension(200000,4) :: rmstb
582 integer dimension(5) :: ntot
583 integer dimension(5) :: ntot_work
584 integer dimension(200000,4) :: list_conf
585 integer dimension(200000,4) :: tsil
587 integer :: icsa_rbank
589 integer :: icsa_history
591 integer :: icsa_bank1
592 integer :: icsa_alpha
593 integer :: icsa_alpha1
594 integer :: icsa_bankt
596 integer :: icsa_bank_reminimized
597 integer :: icsa_native_int
621 integer :: iliptranpar
622 character dimension(5,12),intent(c) :: protname
623 double precision :: t_func
624 double precision :: t_grad
625 double precision :: t_fhel
626 double precision :: t_fbet
627 double precision :: t_ghel
628 double precision :: t_gbet
629 double precision :: t_viol
630 double precision :: t_gviol
631 double precision :: t_map
632 double precision :: t_alamap
633 double precision :: t_betamap
645 double precision dimension(10,7,4) :: betat
646 double precision dimension(7,4) :: betmin
647 double precision dimension(7,4) :: betmax
648 double precision dimension(10,4) :: target_cv
649 double precision dimension(10,4) :: weicv
650 double precision dimension(4) :: wcv
651 double precision dimension(1,10,5,4) :: nuexp
652 double precision dimension(1,10,5,4) :: weinat
653 double precision dimension(5,4) :: wnat
654 double precision dimension(10,4) :: weilik
655 double precision :: step_scan
656 integer dimension(7,4) :: nbeta
663 integer :: maxstep_scan
664 logical :: restart_flag
665 character dimension(100,4,80),intent(c) :: protfiles
666 character dimension(4,80),intent(c) :: bprotfiles
667 character dimension(4,80),intent(c) :: benefiles
668 integer dimension(100) :: nfile_prot
670 integer dimension(4) :: lenrec
671 integer dimension(4) :: lenrec_ene
672 integer dimension(4) :: lenrec_in
673 common /weightder/ eneps,eneps_temp,etor_temp,ebend_temp_kcc,etor_temp_kcc,enepsave_ftot,eneps_mix_ftot,eneps_mix_fbistot,eneps_mixsq_ftot,entor,entorave_ftot,entorave_fprimtot,entorave_fbistot,entor_mix_ftot,entor_mix_fprimtot,entor_mix_fbistot,entor_mixsq_ftot,efree,efree0,elowest,elowest_ent,emean_ftot,ebis_ftot,eave_pftot,eave_pfprimtot,eave_pfbistot,emix_pftot,emix_pfprimtot,emix_pfbistot,esquare_ftot,emixsq_pftot,nuave,nu_pf,nuepsave_f,nutorave_f,rder,reps,zvtot,heatbase,zvdertot,zvepstot,rtor,zvtortot,sumqder,sumqeps,sumqtor,sumlik,sumlikder,sumlikeps,sumliktor,enepslowest_f,entorlowest_f,ind_lowest
674 common /mpi_data/ nprocs,master,master1,me,comm1,me1,nprocs1,wham_comm,indstart,indend,idispl,scount,indstart_map,indend_map,idispl_map,scount_map,i2ii
675 common /compar/ ptab,sigma2,nu,nutemp,numnat,natlike,natlik,natliktemp,natdim,print_refstr,caonly,sconly,rmscomp
676 common /parfiles/ thetname,rotname,torname,tordname,bondname,fouriername,elename,sidename,scpname,sccorname,patname
677 common /optim/ nparmset,myparm
678 common /fnames/ outname,intname,pdbname,mol2name,statname,intinname,entname,restartname,prefix,pot,scratchdir,sidepname,liptranname,pdbfile
679 common /time1/ stime,timlim,batime,prevtim,safety,rstime
680 common /stoptim/ whatsup,ndelta,cutoffviol,cutoffeval,llocal
681 common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,csa_bank_reminimized,csa_native_int,csa_in
682 common /energies/ enetb,enetb_orig,enetb_oorig,e_total,etot_orig,eini,entfac,e_total_t,weirms,enetb_max,emin_orig,enecut,enecut_min,enecut_max,evar,e_lowb,t_lowb,n_ene,init_ene,nchunk_ene,nchunk_conf,hefac,htfac,hemax_low,htmax_low
683 common /chujec/ ww,ww0,ww_low,ww_up,ww_orig,ww_oorig,weitor,weitor_low,weitor_up,x_orig,epp_low,epp_up,rpp_low,rpp_up,elpp6_low,elpp6_up,elpp3_low,elpp3_up,b_low,b_up,bnew1_low,bnew1_up,bnew2_low,bnew2_up,ccnew_low,ccnew_up,ddnew_low,ddnew_up,e0new_low,e0new_up,eenew_low,eenew_up,x_up,x_low,epscp_low,epscp_up,rscp_low,rscp_up,epss_low,epss_up,epsp_low,epsp_up,sigma_low,sigma_up,xm,escal,escalprim,escalbis,imask,nsingle_sc,npair_sc,ityp_ssc,ityp_psc,mask_elec,mask_tor,mask_fourier,mask_bnew1,mask_bnew2,mask_ccnew,mask_ddnew,mask_e0new,mask_eenew,mask_sigma,mask_scp,mod_other_params,mod_fourier,mod_elec,mod_scp,mod_side,mod_side_other,mod_sccor,mod_tor,iw
684 common /classes/ rmstb,ntot,ntot_work,list_conf,tsil,nprot
685 common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,icsa_bank_reminimized,icsa_native_int,icsa_in
686 common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,istat,ientin,ientout,isidep1,ibond,iliptranpar
687 common /protnames/ protname
688 common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,t_gviol,t_map,t_alamap,t_betamap,n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,n_map,n_alamap,n_betamap
689 common /vmcpar/ betat,betmin,betmax,target_cv,weicv,wcv,nuexp,weinat,wnat,weilik,step_scan,nbeta,opt_mode,nmcm,iprt,mode,iseed,maxstep,maxstep_scan,restart_flag
690 common /protfil/ protfiles,bprotfiles,benefiles,nfile_prot,read_stat,lenrec,lenrec_ene,lenrec_in
691 end subroutine jebadelko
693 ! This file was auto-generated with f2py (version:2).
694 ! See http://cens.ioc.ee/projects/f2py2e/