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#1 2017-03-23 11:25:51
- devolution
- Member
- Registered: 2017-03-23
- Posts: 2
SIGSEGV in scf.exe module
Hi,
i'm trying to perform a calculation using a distributed s basis set (implemented in the form of ghost atoms).
The input file seems to be in order: seward.exe will run and compute the integrals (rc=0)
However, scf.exe will crash after 1 second:
--- Stop Module: seward at Wed Mar 22 19:00:13 2017 /rc=0 ---
--- Module seward spent 2 hours and 33 minutes
***
--- Start Module: scf at Wed Mar 22 19:00:13 2017
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 19 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: scf at Wed Mar 22 19:00:14 2017 /rc=-1 (Unknown) ---
Aborting..
The slurm file indicates:
*** Making symbolic link for INPORB -> /mnt/beegfs/tmpdir/239127/nal.GssOrb
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
scf.exe 0000000000959E95 Unknown Unknown Unknown
scf.exe 0000000000957AB7 Unknown Unknown Unknown
scf.exe 0000000000909444 Unknown Unknown Unknown
scf.exe 0000000000909256 Unknown Unknown Unknown
scf.exe 00000000008AF786 Unknown Unknown Unknown
scf.exe 00000000008B5A60 Unknown Unknown Unknown
libpthread.so.0 0000003D01C0F790 Unknown Unknown Unknown
scf.exe 0000000000455927 Unknown Unknown Unknown
scf.exe 000000000043B1DA Unknown Unknown Unknown
scf.exe 0000000000405E0D Unknown Unknown Unknown
scf.exe 0000000000405D80 Unknown Unknown Unknown
scf.exe 0000000000405D1E Unknown Unknown Unknown
libc.so.6 0000003D0181ED5D Unknown Unknown Unknown
scf.exe 0000000000405C29 Unknown Unknown UnknownAny help would be greatly appreciated !
Thanks in advance
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#2 2017-03-23 16:56:03
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: SIGSEGV in scf.exe module
Some information like which molcas version and an input would help too.
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#3 2017-03-27 13:33:51
- devolution
- Member
- Registered: 2017-03-23
- Posts: 2
Re: SIGSEGV in scf.exe module
Hi, i'm running molcas 8.0.
Here is the input file:
*SEWARD: calcul des orbitales
&SEWARD &END
title
H
BSSHow
VERB
EXPERT
Basis set
H....1s. / Inline
1.0 0
* l=0
20 20
0.282942121052 0.565884242105 1.13176848421 2.26353696842 4.52707393684 9.05414787367 18.1082957473 36.2165914947 72.4331829894 144.866365979 289.732731958 579.465463915 1158.93092783 2317.86185566 4635.72371132 9271.44742264 18542.8948453 37085.7896906 74171.5793811 148343.158762
1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
H 11.25 11.25 11.25
End of basis
Basis set
X....1s. / Inline
0.0 0
* l=0
1 1
0.282942121052
1.0
X1 0 0 0
X2 0 2.5 2.5
X3 2.5 0 2.5
X4 2.5 2.5 0
X5 0 0 5
X6 0 2.5 7.5
X7 2.5 0 7.5
X8 2.5 2.5 5
X9 0 0 10
X10 0 2.5 12.5
X11 2.5 0 12.5
X12 2.5 2.5 10
X13 0 0 15
X14 0 2.5 17.5
X15 2.5 0 17.5
X16 2.5 2.5 15
X17 0 0 20
X18 0 2.5 22.5
X19 2.5 0 22.5
X20 2.5 2.5 20
X21 0 5 0
X22 0 7.5 2.5
X23 2.5 5 2.5
X24 2.5 7.5 0
X25 0 5 5
X26 0 7.5 7.5
X27 2.5 5 7.5
X28 2.5 7.5 5
X29 0 5 10
X30 0 7.5 12.5
X31 2.5 5 12.5
X32 2.5 7.5 10
X33 0 5 15
X34 0 7.5 17.5
X35 2.5 5 17.5
X36 2.5 7.5 15
X37 0 5 20
X38 0 7.5 22.5
X39 2.5 5 22.5
X40 2.5 7.5 20
X41 0 10 0
X42 0 12.5 2.5
X43 2.5 10 2.5
X44 2.5 12.5 0
X45 0 10 5
X46 0 12.5 7.5
X47 2.5 10 7.5
X48 2.5 12.5 5
X49 0 10 10
X50 0 12.5 12.5
X51 2.5 10 12.5
X52 2.5 12.5 10
X53 0 10 15
X54 0 12.5 17.5
X55 2.5 10 17.5
X56 2.5 12.5 15
X57 0 10 20
X58 0 12.5 22.5
X59 2.5 10 22.5
X60 2.5 12.5 20
X61 0 15 0
X62 0 17.5 2.5
X63 2.5 15 2.5
X64 2.5 17.5 0
X65 0 15 5
X66 0 17.5 7.5
X67 2.5 15 7.5
X68 2.5 17.5 5
X69 0 15 10
X70 0 17.5 12.5
X71 2.5 15 12.5
X72 2.5 17.5 10
X73 0 15 15
X74 0 17.5 17.5
X75 2.5 15 17.5
X76 2.5 17.5 15
X77 0 15 20
X78 0 17.5 22.5
X79 2.5 15 22.5
X80 2.5 17.5 20
X81 0 20 0
X82 0 22.5 2.5
X83 2.5 20 2.5
X84 2.5 22.5 0
X85 0 20 5
X86 0 22.5 7.5
X87 2.5 20 7.5
X88 2.5 22.5 5
X89 0 20 10
X90 0 22.5 12.5
X91 2.5 20 12.5
X92 2.5 22.5 10
X93 0 20 15
X94 0 22.5 17.5
X95 2.5 20 17.5
X96 2.5 22.5 15
X97 0 20 20
X98 0 22.5 22.5
X99 2.5 20 22.5
X100 2.5 22.5 20
X101 5 0 0
X102 5 2.5 2.5
X103 7.5 0 2.5
X104 7.5 2.5 0
X105 5 0 5
X106 5 2.5 7.5
X107 7.5 0 7.5
X108 7.5 2.5 5
X109 5 0 10
X110 5 2.5 12.5
X111 7.5 0 12.5
X112 7.5 2.5 10
X113 5 0 15
X114 5 2.5 17.5
X115 7.5 0 17.5
X116 7.5 2.5 15
X117 5 0 20
X118 5 2.5 22.5
X119 7.5 0 22.5
X120 7.5 2.5 20
X121 5 5 0
X122 5 7.5 2.5
X123 7.5 5 2.5
X124 7.5 7.5 0
X125 5 5 5
X126 5 7.5 7.5
X127 7.5 5 7.5
X128 7.5 7.5 5
X129 5 5 10
X130 5 7.5 12.5
X131 7.5 5 12.5
X132 7.5 7.5 10
X133 5 5 15
X134 5 7.5 17.5
X135 7.5 5 17.5
X136 7.5 7.5 15
X137 5 5 20
X138 5 7.5 22.5
X139 7.5 5 22.5
X140 7.5 7.5 20
X141 5 10 0
X142 5 12.5 2.5
X143 7.5 10 2.5
X144 7.5 12.5 0
X145 5 10 5
X146 5 12.5 7.5
X147 7.5 10 7.5
X148 7.5 12.5 5
X149 5 10 10
X150 5 12.5 12.5
X151 7.5 10 12.5
X152 7.5 12.5 10
X153 5 10 15
X154 5 12.5 17.5
X155 7.5 10 17.5
X156 7.5 12.5 15
X157 5 10 20
X158 5 12.5 22.5
X159 7.5 10 22.5
X160 7.5 12.5 20
X161 5 15 0
X162 5 17.5 2.5
X163 7.5 15 2.5
X164 7.5 17.5 0
X165 5 15 5
X166 5 17.5 7.5
X167 7.5 15 7.5
X168 7.5 17.5 5
X169 5 15 10
X170 5 17.5 12.5
X171 7.5 15 12.5
X172 7.5 17.5 10
X173 5 15 15
X174 5 17.5 17.5
X175 7.5 15 17.5
X176 7.5 17.5 15
X177 5 15 20
X178 5 17.5 22.5
X179 7.5 15 22.5
X180 7.5 17.5 20
X181 5 20 0
X182 5 22.5 2.5
X183 7.5 20 2.5
X184 7.5 22.5 0
X185 5 20 5
X186 5 22.5 7.5
X187 7.5 20 7.5
X188 7.5 22.5 5
X189 5 20 10
X190 5 22.5 12.5
X191 7.5 20 12.5
X192 7.5 22.5 10
X193 5 20 15
X194 5 22.5 17.5
X195 7.5 20 17.5
X196 7.5 22.5 15
X197 5 20 20
X198 5 22.5 22.5
X199 7.5 20 22.5
X200 7.5 22.5 20
X201 10 0 0
X202 10 2.5 2.5
X203 12.5 0 2.5
X204 12.5 2.5 0
X205 10 0 5
X206 10 2.5 7.5
X207 12.5 0 7.5
X208 12.5 2.5 5
X209 10 0 10
X210 10 2.5 12.5
X211 12.5 0 12.5
X212 12.5 2.5 10
X213 10 0 15
X214 10 2.5 17.5
X215 12.5 0 17.5
X216 12.5 2.5 15
X217 10 0 20
X218 10 2.5 22.5
X219 12.5 0 22.5
X220 12.5 2.5 20
X221 10 5 0
X222 10 7.5 2.5
X223 12.5 5 2.5
X224 12.5 7.5 0
X225 10 5 5
X226 10 7.5 7.5
X227 12.5 5 7.5
X228 12.5 7.5 5
X229 10 5 10
X230 10 7.5 12.5
X231 12.5 5 12.5
X232 12.5 7.5 10
X233 10 5 15
X234 10 7.5 17.5
X235 12.5 5 17.5
X236 12.5 7.5 15
X237 10 5 20
X238 10 7.5 22.5
X239 12.5 5 22.5
X240 12.5 7.5 20
X241 10 10 0
X242 10 12.5 2.5
X243 12.5 10 2.5
X244 12.5 12.5 0
X245 10 10 5
X246 10 12.5 7.5
X247 12.5 10 7.5
X248 12.5 12.5 5
X249 10 10 10
X250 10 12.5 12.5
X251 12.5 10 12.5
X252 12.5 12.5 10
X253 10 10 15
X254 10 12.5 17.5
X255 12.5 10 17.5
X256 12.5 12.5 15
X257 10 10 20
X258 10 12.5 22.5
X259 12.5 10 22.5
X260 12.5 12.5 20
X261 10 15 0
X262 10 17.5 2.5
X263 12.5 15 2.5
X264 12.5 17.5 0
X265 10 15 5
X266 10 17.5 7.5
X267 12.5 15 7.5
X268 12.5 17.5 5
X269 10 15 10
X270 10 17.5 12.5
X271 12.5 15 12.5
X272 12.5 17.5 10
X273 10 15 15
X274 10 17.5 17.5
X275 12.5 15 17.5
X276 12.5 17.5 15
X277 10 15 20
X278 10 17.5 22.5
X279 12.5 15 22.5
X280 12.5 17.5 20
X281 10 20 0
X282 10 22.5 2.5
X283 12.5 20 2.5
X284 12.5 22.5 0
X285 10 20 5
X286 10 22.5 7.5
X287 12.5 20 7.5
X288 12.5 22.5 5
X289 10 20 10
X290 10 22.5 12.5
X291 12.5 20 12.5
X292 12.5 22.5 10
X293 10 20 15
X294 10 22.5 17.5
X295 12.5 20 17.5
X296 12.5 22.5 15
X297 10 20 20
X298 10 22.5 22.5
X299 12.5 20 22.5
X300 12.5 22.5 20
X301 15 0 0
X302 15 2.5 2.5
X303 17.5 0 2.5
X304 17.5 2.5 0
X305 15 0 5
X306 15 2.5 7.5
X307 17.5 0 7.5
X308 17.5 2.5 5
X309 15 0 10
X310 15 2.5 12.5
X311 17.5 0 12.5
X312 17.5 2.5 10
X313 15 0 15
X314 15 2.5 17.5
X315 17.5 0 17.5
X316 17.5 2.5 15
X317 15 0 20
X318 15 2.5 22.5
X319 17.5 0 22.5
X320 17.5 2.5 20
X321 15 5 0
X322 15 7.5 2.5
X323 17.5 5 2.5
X324 17.5 7.5 0
X325 15 5 5
X326 15 7.5 7.5
X327 17.5 5 7.5
X328 17.5 7.5 5
X329 15 5 10
X330 15 7.5 12.5
X331 17.5 5 12.5
X332 17.5 7.5 10
X333 15 5 15
X334 15 7.5 17.5
X335 17.5 5 17.5
X336 17.5 7.5 15
X337 15 5 20
X338 15 7.5 22.5
X339 17.5 5 22.5
X340 17.5 7.5 20
X341 15 10 0
X342 15 12.5 2.5
X343 17.5 10 2.5
X344 17.5 12.5 0
X345 15 10 5
X346 15 12.5 7.5
X347 17.5 10 7.5
X348 17.5 12.5 5
X349 15 10 10
X350 15 12.5 12.5
X351 17.5 10 12.5
X352 17.5 12.5 10
X353 15 10 15
X354 15 12.5 17.5
X355 17.5 10 17.5
X356 17.5 12.5 15
X357 15 10 20
X358 15 12.5 22.5
X359 17.5 10 22.5
X360 17.5 12.5 20
X361 15 15 0
X362 15 17.5 2.5
X363 17.5 15 2.5
X364 17.5 17.5 0
X365 15 15 5
X366 15 17.5 7.5
X367 17.5 15 7.5
X368 17.5 17.5 5
X369 15 15 10
X370 15 17.5 12.5
X371 17.5 15 12.5
X372 17.5 17.5 10
X373 15 15 15
X374 15 17.5 17.5
X375 17.5 15 17.5
X376 17.5 17.5 15
X377 15 15 20
X378 15 17.5 22.5
X379 17.5 15 22.5
X380 17.5 17.5 20
X381 15 20 0
X382 15 22.5 2.5
X383 17.5 20 2.5
X384 17.5 22.5 0
X385 15 20 5
X386 15 22.5 7.5
X387 17.5 20 7.5
X388 17.5 22.5 5
X389 15 20 10
X390 15 22.5 12.5
X391 17.5 20 12.5
X392 17.5 22.5 10
X393 15 20 15
X394 15 22.5 17.5
X395 17.5 20 17.5
X396 17.5 22.5 15
X397 15 20 20
X398 15 22.5 22.5
X399 17.5 20 22.5
X400 17.5 22.5 20
X401 20 0 0
X402 20 2.5 2.5
X403 22.5 0 2.5
X404 22.5 2.5 0
X405 20 0 5
X406 20 2.5 7.5
X407 22.5 0 7.5
X408 22.5 2.5 5
X409 20 0 10
X410 20 2.5 12.5
X411 22.5 0 12.5
X412 22.5 2.5 10
X413 20 0 15
X414 20 2.5 17.5
X415 22.5 0 17.5
X416 22.5 2.5 15
X417 20 0 20
X418 20 2.5 22.5
X419 22.5 0 22.5
X420 22.5 2.5 20
X421 20 5 0
X422 20 7.5 2.5
X423 22.5 5 2.5
X424 22.5 7.5 0
X425 20 5 5
X426 20 7.5 7.5
X427 22.5 5 7.5
X428 22.5 7.5 5
X429 20 5 10
X430 20 7.5 12.5
X431 22.5 5 12.5
X432 22.5 7.5 10
X433 20 5 15
X434 20 7.5 17.5
X435 22.5 5 17.5
X436 22.5 7.5 15
X437 20 5 20
X438 20 7.5 22.5
X439 22.5 5 22.5
X440 22.5 7.5 20
X441 20 10 0
X442 20 12.5 2.5
X443 22.5 10 2.5
X444 22.5 12.5 0
X445 20 10 5
X446 20 12.5 7.5
X447 22.5 10 7.5
X448 22.5 12.5 5
X449 20 10 10
X450 20 12.5 12.5
X451 22.5 10 12.5
X452 22.5 12.5 10
X453 20 10 15
X454 20 12.5 17.5
X455 22.5 10 17.5
X456 22.5 12.5 15
X457 20 10 20
X458 20 12.5 22.5
X459 22.5 10 22.5
X460 22.5 12.5 20
X461 20 15 0
X462 20 17.5 2.5
X463 22.5 15 2.5
X464 22.5 17.5 0
X465 20 15 5
X466 20 17.5 7.5
X467 22.5 15 7.5
X468 22.5 17.5 5
X469 20 15 10
X470 20 17.5 12.5
X471 22.5 15 12.5
X472 22.5 17.5 10
X473 20 15 15
X474 20 17.5 17.5
X475 22.5 15 17.5
X476 22.5 17.5 15
X477 20 15 20
X478 20 17.5 22.5
X479 22.5 15 22.5
X480 22.5 17.5 20
X481 20 20 0
X482 20 22.5 2.5
X483 22.5 20 2.5
X484 22.5 22.5 0
X485 20 20 5
X486 20 22.5 7.5
X487 22.5 20 7.5
X488 22.5 22.5 5
X489 20 20 10
X490 20 22.5 12.5
X491 22.5 20 12.5
X492 22.5 22.5 10
X493 20 20 15
X494 20 22.5 17.5
X495 22.5 20 17.5
X496 22.5 22.5 15
X497 20 20 20
X498 20 22.5 22.5
X499 22.5 20 22.5
X500 22.5 22.5 20
End of basis
End of input
&SCF &END
*nombre d'orbitales occupées
Occu
1
*nombre d'occupation: 1*1 -> electron celibataire dans une orbitale
OccNu
1*1
End of Input
&RASSCF &END
Spin
* 2s+1
2
* Nombre electrons actifs
nActEl
1 0 0
* Nombre d'OMs doublement occupées par symetrie
Inactive
0
* Nombre d'OMs actives par symetrie
Ras2
1
Iterations
50 50
Lumorb
End of inputLast edited by devolution (2017-04-07 15:01:52)
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