Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2016-03-03 08:14:06
- radovanh
- Member
- Registered: 2016-03-03
- Posts: 1
RASSI
Dear MOLCAS developers
I am trying to use RASSI module for Dy(III) compound, but program crashes writting:
#########################--- Stop Module: rassi at Wed Mar 2 20:45:45 2016 /rc= _IO_ERROR_WRITE_ ---
--- Module rassi spent 1 hour and 20 minutes
Execution terminated due to problems with writting to the disk
...................................................................................................
....I don't really agree with you, Dave. My on-board memory store is more than capable of..........
....handling all the mission requirements..........................................................
...................................................................................................This is strange becasue disk has more than 160 GB free space. Calculations are running on one processor with 32 GB RAM.
I know that if I use smaller basis set, the calculations end o.k.
Now, I am using 912 basis function, and it crashed.
May I somehow finish this calculations?
Thank for any help in advance.
Attaching full RASSI output:
MOLCASMOLCASMOLCASM version v8.0.15-06-18
MOLCASMOLCA Molcas 8 service pack 1
MOL fixed ANO-RCC and CASPT2
Copyright, all rights, reserved:
Permission is hereby granted to use
but not to reproduce or distribute any part of this
program. The use is restricted to research purposes only.
Lund University, Sweden, 2015.
For the author list and the recommended citation,
consult http://www.molcas.org/citations.html
-------------------------------------------------------------------
|
| Project = Dy2_B
| Submitted from = /home/herchel/casmol/gusev/dy4znovu/work/Dy2_B
| Scratch area = /home/herchel/casmol/gusev/dy4znovu/work/Dy2_B
| Save outputs to = WorkDir
| Molcas = /home/herchel/molcas-8.0-15.06.18_OpenMPI_Ubuntu_14.04_x86_64
|
| Scratch area is NOT empty
|
| MOLCAS_CPUS = 1
| MOLCAS_MEM = 4000
| MOLCAS_PRINT = 2
| MOLCAS_DISK = 10000
|
-------------------------------------------------------------------
--- Start Module: auto at Wed Mar 2 19:24:51 2016
++ --------- Input file ---------
&RASSI &END
MEES
PRINT
1
prcevc 4
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR OF JOBIPHS
3 21 128 130
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 378 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490
SpinOrbit
EJOB
&SINGLE_ANISO &END
TYPE
7
MLTP
8
2 2 2 2 2 2 2 2
CRYS
Dy
TINT
0 300 301
HINT
0 9 91
TMAG
3 2.0 5.0 10.0
UBAR
>>COPY $WorkDir/ANISOINPUT $FileDir/Dy2_B.aniso
-- ----------------------------------
***
*** Existing file JOB001
*** Existing file JOB002
*** Existing file JOB003
--- Start Module: rassi at Wed Mar 2 19:24:51 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module RASSI with 4000 MB of memory
at 19:24:51 Wed Mar 2 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file JOB001
-------------------------------------
IFEJOB= T
Header from SEWARD:
GusevDy4
Integrals generated by seward 4.2.0 , Fri Feb 26 20:02:42 2016
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 6
ACTIVE ELECTRONS: 9
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 21
Specific data for JOBIPH file JOB002
-------------------------------------
IFEJOB= T
Header from SEWARD:
GusevDy4
Integrals generated by seward 4.2.0 , Fri Feb 26 20:02:42 2016
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 4
ACTIVE ELECTRONS: 9
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 224
Specific data for JOBIPH file JOB003
-------------------------------------
IFEJOB= T
Header from SEWARD:
GusevDy4
Integrals generated by seward 4.2.0 , Fri Feb 26 20:02:42 2016
CASSCF title (first line only):
(No title given)
STATE IRREP: 1
SPIN MULTIPLICITY: 2
ACTIVE ELECTRONS: 9
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 490
The following data are common to all the states:
------------------------------------------------
NR of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 383 383
ACTIVE 7 7
SECONDARY 527 527
BASIS 917 917
( NOTE: Frozen counts as inactive, deleted as secondary.)
THIS IS A CASSCF WAVE FUNCTION.
THE CI EXPANSION TYPE IS:GENERAL
THE ACTIVE SPACE IS SUBDIVIDED INTO:
RAS1 0 0
RAS2 7 7
RAS3 0 0
MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
The Hamiltonian is initialized as diagonal with energies from JOBIPH files.
EIGENSTATES OF SPIN-FREE HAMILTONIAN WILL BE COMPUTED
SO coupling elements will be added.
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
Nr of states: 279
State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
State: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
JobIph: 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19
State: 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
State: 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59
State: 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79
State: 101102103104105106107108109110111112113114115116117118119120
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99
State: 121122123124125126127128129130131132133134135136137138139140
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 100101102103104105106107108109110111112113114115116117118119
State: 141142143144145146147148149150151152153154155156157158159160
JobIph: 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3
Root nr: 120121122123124125126127128 1 2 3 4 5 6 7 8 9 10 11
State: 161162163164165166167168169170171172173174175176177178179180
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
State: 181182183184185186187188189190191192193194195196197198199200
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51
State: 201202203204205206207208209210211212213214215216217218219220
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
State: 221222223224225226227228229230231232233234235236237238239240
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91
State: 241242243244245246247248249250251252253254255256257258259260
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 92 93 94 95 96 97 98 99100101102103104105106107108109110111
State: 261262263264265266267268269270271272273274275276277278279
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 112113114115116117118119120121122123124125126127128129130
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 SCRATCH 0.00 . 277/ 10227 . 0.5/ 18.7 . 0/ 0
2 TDMFILE 0.00 . 30679/ 0 . 196820.3/ 0.0 . 168/ 0
3 ANNI 0.00 . 0/ 0 . 0.0/ 0.0 . 0/ 0
4 RUNFILE 43.62 . 42/ 1094 . 0.3/ 7.7 . 0/ 0
5 JOB001 291.39 . 0/ 158 . 0.0/ 20.3 . 0/ 0
6 JOB002 2901.46 . 0/ 714 . 0.0/ 20.9 . 0/ 0
7 JOB003 6323.42 . 0/ 26 . 0.0/ 1.0 . 0/ 0
8 ONEINT 74.84 . 0/ 462 . 0.0/ 52.0 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 9634.73 . 30998/ 12681 . 196821.1/ 120.6 . 168/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 SCRATCH 99.6/ 100.0
2 TDMFILE 100.0/ 0.0
3 ANNI 0.0/ 0.0
4 RUNFILE 28.6/ 12.8
5 JOB001 0.0/ 57.6
6 JOB002 0.0/ 51.7
7 JOB003 0.0/ 96.2
8 ONEINT 0.0/ 5.4
- - - - - - - - - - - - - - - - - - - -
--
#########################--- Stop Module: rassi at Wed Mar 2 20:45:45 2016 /rc= _IO_ERROR_WRITE_ ---
--- Module rassi spent 1 hour and 20 minutes
Execution terminated due to problems with writting to the disk
...................................................................................................
....I don't really agree with you, Dave. My on-board memory store is more than capable of..........
....handling all the mission requirements..........................................................
...................................................................................................
Non-zero return code - check program input/output
--- Stop Module: auto at Wed Mar 2 20:46:39 2016 /rc= _IO_ERROR_WRITE_ ---
--- Module auto spent 1 hour and 21 minutes Offline
Pages: 1
Last refresh: Today 09:50:05