My Community

I have found a quite strange behavior of VASP related to the parameter ENMAX in parallel simulations using more than one computing node.

The system I try to simulate is a Si simulation cell with 220 atoms. I am using PAW-PBE pseudopotential, and a Gamma centered Monkhorst-Pack 4x4x4 k-mesh (automatically generated). I am using VASP 5.3.3.

Simulations run fine in more than one computing node when I set ENMAX=352eV, but they stop for ENMAX=353eV just after the first EDDIAG loop with this error message:

APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)

However, when I use only one computing node, I can set ENMAX=400eV without problems.

Any idea about what is going on?

Thanks!

Ivan

-----------------------------------
INCAR file:
-----------------------------------
LWAVE = .FALSE.
LCHARG = .TRUE.
LVTOT = .FALSE.
LELF = .FALSE.
LPLANE = .TRUE.
NPAR = 4
NCORE = 12
NSIM = 4
GGA = PE
ENMAX = 353 eV
PREC = High
NELM = 50
NELMIN = 5
EDIFF = 1E-04
EDIFFG = -3e-3

NSW = 200
IBRION = 2
ISIF = 2
ISYM = 1
POTIM = .3
PSTRESS = 0.

ISMEAR = -5
SIGMA = .2
NEDOS = 2000

IALGO = 48
LREAL = Auto

-----------------------------------
POSCAR FILE
-----------------------------------

cSi216 - I4
1.00000000000000
16.4030163912225717 0.0000000000000000 0.0000000000000000
0.0000000000000000 16.4030163912225717 0.0000000000000000
0.0000000000000000 0.0000000000000000 16.4030163912225717
Si
220
Selective dynamics
Direct
0.0419712200466871 0.0421205803266651 0.0413923794536215 T T T
0.0417751114862624 0.2091930582888143 0.2080439417263507 T T T
0.2062355631778497 0.0405155358623255 0.2072196161009478 T T T
0.2075812954730952 0.2088057291763169 0.0409181686190578 T T T
0.1246205636338184 0.1256965860526736 0.1245421232465212 T T T
0.1244447464161312 0.2927383750621504 0.2916508597231737 T T T
0.2875818925673891 0.1219077942499853 0.2911642132380167 T T T
0.2906360235010362 0.2913103233692160 0.1239708875461024 T T T
0.3738665829997268 0.0405295193605255 0.0395400464602813 T T T
0.3681162428232870 0.1981700562828560 0.2014543913927981 T T T
0.5404332784690395 0.0369888567292671 0.2027388237624791 T T T
0.5410903097366987 0.2075767309265814 0.0397435979050994 T T T
0.4578227083839100 0.1219113006087543 0.1208982136893925 T T T
0.4500837036984288 0.2759335587624129 0.2834071449009465 T T T
0.6250148986698215 0.1159383919077152 0.2854203611105860 T T T
0.6256637799499419 0.2879242755452499 0.1229480040740188 T T T
0.7087535893433493 0.0416704421452286 0.0389972763708564 T T T
0.7081389843347046 0.2022589712000565 0.2045447908898039 T T T
0.8765351734261456 0.0416473973851064 0.2068054670550911 T T T
0.8752698508562226 0.2091612914355529 0.0415478240883563 T T T
0.7927495594685688 0.1225686722986268 0.1219025802428231 T T T
0.7964219760365828 0.2790932489723119 0.2869084353947287 T T T
0.9614198989012441 0.1226186958402925 0.2905796367876461 T T T
0.9574455333703122 0.2927694256346089 0.1258513956881724 T T T
0.0414392252830554 0.3751855635858990 0.0418994918868994 T T T
0.0409544749238437 0.5411440179564424 0.2087577578782132 T T T
0.2090215644887675 0.3755060353904741 0.2087400353184905 T T T
0.2085880440615796 0.5414611445537660 0.0418953768285384 T T T
0.1249972007456150 0.4583380742898547 0.1252731155015639 T T T
0.1255509221616474 0.6239142364049708 0.2916482166303915 T T T
0.2937604264426685 0.4574785465180722 0.2931146464548561 T T T
0.2925349108415007 0.6238846205784598 0.1258873921713503 T T T
0.3754105908173823 0.3755027339112956 0.0423529576975337 T T T
0.3770319058341088 0.5416119771022491 0.2103782801412657 T T T
0.5346016604503885 0.3610811009535114 0.2047717528395233 T T T
0.5423219878149694 0.5412061177275860 0.0426501263962975 T T T
0.4597965736574076 0.4574988588546216 0.1270901877171670 T T T
0.4535858930639972 0.6375568984949166 0.2869074435694273 T T T
0.5943866155994458 0.3963568111838983 0.3268582056504946 T T T
0.6243433697687788 0.6287493205687693 0.1229414181974784 T T T
0.7076780609065081 0.3754829480104050 0.0426512576581192 T T T
0.7153691870228703 0.5555862782181413 0.2048077193889390 T T T
0.8729549295787692 0.3750395060722404 0.2103475670371938 T T T
0.8746041540768437 0.5411743476971034 0.0423585961201278 T T T
0.7901940658153132 0.4592021805348340 0.1270927512918147 T T T
0.7999272379765286 0.6407107518624100 0.2834232432296494 T T T
0.9562237523645053 0.4591405760637117 0.2931298646177352 T T T
0.9593500861775406 0.6253674616263059 0.1239997100891941 T T T
0.0424351188996374 0.7078264578603473 0.0409257819803248 T T T
0.0437739746904844 0.8761323304337691 0.2071994131169858 T T T
0.2081911870907653 0.7074780387786547 0.2080343668034220 T T T
0.2080492554095017 0.8745758445881461 0.0413746375918921 T T T
0.1254024147239594 0.7909714848359343 0.1244970182912434 T T T
0.1249946171189259 0.9583266474972564 0.2909261091973831 T T T
0.2885634396273100 0.7940674236336697 0.2905643442579449 T T T
0.2906772793968281 0.9586809534620490 0.1240045671328455 T T T
0.3747123988455475 0.7074964416876388 0.0415835736785110 T T T
0.3734707122310481 0.8750481928796058 0.2068200953749038 T T T
0.5418596734428575 0.7144008485765456 0.2045411797126920 T T T
0.5412497256993747 0.8749648929154071 0.0390004001395784 T T T
0.4572388065568758 0.7940946218025859 0.1219217184387264 T T T
0.4563508205050192 0.9582485125232879 0.2896850305157516 T T T
0.6249918173686529 0.8007264200995141 0.2854047909476426 T T T
0.6250008272709278 0.9583178219189860 0.1192869702983928 T T T
0.7089249743571556 0.7091112363804469 0.0397368339049299 T T T
0.7095859758348081 0.8796784666869628 0.2027407443205938 T T T
0.8818762899380592 0.7185247556241926 0.2014930425856901 T T T
0.8761581709001265 0.8761373485991379 0.0395544368644963 T T T
0.7921959340840050 0.7947597529204818 0.1208953809533201 T T T
0.7936549835366385 0.9584382259399353 0.2896776775835257 T T T
0.9624253802289807 0.7947888851109309 0.2911990557095585 T T T
0.9593373254916931 0.9580094691660828 0.1240134014558971 T T T
0.0443275583486984 0.0417307539782465 0.3745965109229563 T T T
0.0435889502173786 0.2075681798651680 0.5422425468856188 T T T
0.2056917672944939 0.0417264763725624 0.5421020232012215 T T T
0.2064133301929900 0.2075569422397473 0.3744339105728166 T T T
0.1250077309738752 0.1250653225987101 0.4583514268642105 T T T
0.1255827850458687 0.2927295314483162 0.6250206496313471 T T T
0.2885993127359092 0.1225839571395687 0.6261197022140297 T T T
0.2895847314438133 0.2879426147994443 0.4589908083964327 T T T
0.3694210178746337 0.0369875885753876 0.3737827382845798 T T T
0.3711815465802733 0.2022869939800522 0.5414801184350678 T T T
0.5405375472711318 0.0389971147214650 0.5427974324601447 T T T
0.5316616932369307 0.1873664391488672 0.3650308594321628 T T T
0.4520563853612846 0.1159358693419958 0.4583943345947228 T T T
0.4535647463310645 0.2791013311782636 0.6297473300145686 T T T
0.6249704723892976 0.1159181183542670 0.6312751413880544 T T T
0.6249867601888209 0.2373744789945092 0.4583355464303088 T T T
0.7094623883118178 0.0390251244155973 0.3738772660064764 T T T
0.7182956298787828 0.1873616322229294 0.5516488231622394 T T T
0.8805840302770684 0.0369791217103046 0.5429239977414907 T T T
0.8788044754869465 0.2022978391447805 0.3752127672845022 T T T
0.7979422943425493 0.1159371366548444 0.4583275395438473 T T T
0.7999085344131779 0.2759163954118984 0.6332555311235188 T T T
0.9624268719678718 0.1219042354162996 0.6255061909644228 T T T
0.9604216493394787 0.2879626566663522 0.4576914862190276 T T T
0.0407185120274064 0.3754928262742462 0.3756511015090643 T T T
0.0407194671550468 0.5411813761358988 0.5410597852800982 T T T
0.2093190263943925 0.3754881267637148 0.5410197077322307 T T T
0.2093191400393489 0.5411780877390874 0.3756383650204290 T T T
0.1250136659553123 0.4583446220319216 0.4583409094069181 T T T
0.1244708792825844 0.6239651985493792 0.6250300839180855 T T T
0.2937703203032474 0.4591802363765867 0.6235456068485217 T T T
0.2896033483160070 0.6287326357589063 0.4576695597007082 T T T
0.3714388753385230 0.3610684226006781 0.3679207879785880 T T T
0.3714566917724156 0.5555877021060766 0.5487300089114112 T T T
0.5472805867955181 0.3236762592363942 0.5360319539277717 T T T
0.5473066150747165 0.5929892415871987 0.3806328639122996 T T T
0.4935002791692905 0.3963682686715943 0.4277341356131713 T T T
0.4500739514151607 0.6407423867588524 0.6332432932796233 T T T
0.6555853370797868 0.3963624728800638 0.5898243588127612 T T T
0.6249978074292538 0.6793072055890266 0.4583271756327089 T T T
0.7026905709268673 0.3236613214304906 0.3806176314384159 T T T
0.7026817564612068 0.5929850170818118 0.5360237623221162 T T T
0.8785270417142589 0.3610677691175437 0.5487369872708251 T T T
0.8785657972680507 0.5555815754670844 0.3679527040596746 T T T
0.7564581688700339 0.3963609007088966 0.4889237778378072 T T T
0.7964161425597990 0.6375511069643077 0.6297337919800443 T T T
0.9562305672155612 0.4574809246462563 0.6235537576985611 T T T
0.9604241894398868 0.6287058263581412 0.4590243363705799 T T T
0.0435796383586954 0.7090981312144282 0.3744452032415754 T T T
0.0443334915246929 0.8749762792958932 0.5420879496703385 T T T
0.2064249711827428 0.7091212172199244 0.5422235234544810 T T T
0.2056805314869745 0.8749609773172108 0.3745989237432448 T T T
0.1249951912533727 0.7916152216069877 0.4583339601598660 T T T
0.1250060089663813 0.9583484589138987 0.6257607689865435 T T T
0.2875641404320288 0.7948022336474416 0.6254791222766496 T T T
0.2859414676294806 0.9583535005044416 0.4583411423164067 T T T
0.3712010471617067 0.7143750235348304 0.3751725277285732 T T T
0.3694213784676778 0.8797087009559296 0.5428908157967615 T T T
0.5316711933933695 0.7293034498434949 0.5516502149668417 T T T
0.5405320572806538 0.8776295477222149 0.3738632320111159 T T T
0.4520493158774358 0.8007274296492348 0.4583017423246357 T T T
0.4563556057066661 0.9584093879524936 0.6269970238735496 T T T
0.6250330167179368 0.8007118273645580 0.6312755570397637 T T T
0.6249970316418937 0.9583204318153139 0.4583233237924417 T T T
0.7183409104473591 0.7292938813522377 0.3650192252791041 T T T
0.7094552961014329 0.8776437441842834 0.5428024461522917 T T T
0.8788162284634301 0.7143830183088370 0.5414841227367378 T T T
0.8805879566268344 0.8797299994040608 0.3737909917458788 T T T
0.7979527809458977 0.8007393167765720 0.4583753753852691 T T T
0.7936576426374486 0.9582205081170726 0.6269986191779132 T T T
0.9614296305320542 0.7940972356205573 0.6260920732950999 T T T
0.9640671402942441 0.9583635094109885 0.4583533238147557 T T T
0.0437854972784128 0.0405491342191354 0.7094554345966196 T T T
0.0424085729110667 0.2088091716554680 0.8757337899321724 T T T
0.2080401085554603 0.0421225338330814 0.8752731617817162 T T T
0.2082481637112991 0.2091890332329163 0.7086271410204156 T T T
0.1254036678520393 0.1257217002791582 0.7921374669366484 T T T
0.1250029570502987 0.2921458747278356 0.9583196960304393 T T T
0.2911805457757872 0.1257106191458696 0.9579249998621712 T T T
0.2925637505178875 0.2927937997372725 0.7907750269665340 T T T
0.3734850933603888 0.0416041072829570 0.7098871692958281 T T T
0.3747116761908560 0.2091851426162759 0.8750990905856920 T T T
0.5412540513705044 0.0417195193128878 0.8776654643732830 T T T
0.5418402767495044 0.2022713085241191 0.7121133442452555 T T T
0.4572389205654711 0.1225990157237111 0.7947563646709679 T T T
0.4583049705227368 0.2927565019923933 0.9577477315247025 T T T
0.6250023718636187 0.1250537537770072 0.9583562881356869 T T T
0.6243127832907761 0.2879373708290200 0.7937359314799655 T T T
0.7095790724637560 0.0369739784357055 0.7139300398056903 T T T
0.7088775648841554 0.2075727157367122 0.8769276841963093 T T T
0.8761530451202095 0.0405422306630116 0.8770903111305119 T T T
0.8818707169974142 0.1981536307690257 0.7152031144870047 T T T
0.7921600630130138 0.1219195001247213 0.7957722845520654 T T T
0.7916751973195697 0.2927423808924289 0.9589060709332400 T T T
0.9588295035719440 0.1257038292081946 0.9587355768195412 T T T
0.9593551869924063 0.2913088457750675 0.7926757986734132 T T T
0.0409904500804237 0.3754968172496403 0.7079199772087965 T T T
0.0414302764363399 0.5414833438109915 0.8747608889994886 T T T
0.2085807658250881 0.3751889281619071 0.8747518391759875 T T T
0.2090426099670183 0.5411666887114085 0.7079308487716061 T T T
0.1250041592889193 0.4583354194382480 0.7913937142344734 T T T
0.1250169552176031 0.6244901330845158 0.9583293701084138 T T T
0.2919545652618497 0.4583266357201108 0.9583163038585055 T T T
0.2906863878403227 0.6253542314917562 0.7926669177824067 T T T
0.3770513730529139 0.3750542300188044 0.7062883414912984 T T T
0.3754351910723523 0.5411686483021543 0.8743081873676444 T T T
0.5422927734769790 0.3755036946115381 0.8740126459155119 T T T
0.5346074580342296 0.5556146555715563 0.7118671622544386 T T T
0.4598010961034474 0.4592050825511036 0.7895484290497572 T T T
0.4583134213911986 0.6239353190538981 0.9589210418203709 T T T
0.6249928010627146 0.4583354964042097 0.9583356755183141 T T T
0.6256541536825668 0.6287470928242983 0.7937461938904471 T T T
0.7153955963539311 0.3610575409406862 0.7118906328203793 T T T
0.7076876219556333 0.5411908322329777 0.8740353556449653 T T T
0.8745975009992852 0.3754919845398056 0.8743193664955526 T T T
0.8729677005816979 0.5416381653582346 0.7063094095628376 T T T
0.7902053197432478 0.4574893455474432 0.7895774219964735 T T T
0.7917062849465090 0.6239294037101740 0.9577555020380407 T T T
0.9580646356209732 0.4583282319870103 0.9583302033669945 T T T
0.9574691269148274 0.6239220406066643 0.7907854399466095 T T T
0.0417925704648640 0.7075095005739374 0.7086097884156194 T T T
0.0419587091720835 0.8745488732864800 0.8752970153975750 T T T
0.2075963733941588 0.7078287869752788 0.8757216656758289 T T T
0.2062191883311821 0.8761469438050524 0.7094653509697997 T T T
0.1246169266738747 0.7909671430772556 0.7921546101621636 T T T
0.1249991241093136 0.9583435812996627 0.9583262111141608 T T T
0.2911639685133833 0.7909371314506175 0.9587405712410358 T T T
0.2906548403503627 0.9579918888442377 0.7926642023609701 T T T
0.3681176569125175 0.7185341725493797 0.7151694565916646 T T T
0.3738400358857852 0.8761158370121023 0.8770998022204434 T T T
0.5410710792851775 0.7091179484427668 0.8769187125154114 T T T
0.5404463997890636 0.8796788594591982 0.7139223515785373 T T T
0.4578130878546383 0.7947686084816248 0.7957413704036211 T T T
0.4575603092935659 0.9583163647390674 0.9583053382756886 T T T
0.6250000231087371 0.7916122485700557 0.9583272787242063 T T T
0.6249904182931830 0.9583589225713690 0.7973921805851554 T T T
0.7081641564812471 0.7143692260524043 0.7121252357105111 T T T
0.7087331091287211 0.8749690670174447 0.8776408940054445 T T T
0.8752894920749682 0.7075108512427372 0.8751032009661581 T T T
0.8765433878321807 0.8750399527366514 0.7098834302745333 T T T
0.7927510233161971 0.7940830800737613 0.7947548025038546 T T T
0.7924529682971527 0.9583170338013560 0.9583032475752088 T T T
0.9588383877293934 0.7909370938879822 0.9579503188577083 T T T
0.9593538915665030 0.9586794682975042 0.7926583336057206 T T T
0.5944049604138656 0.5202604536538110 0.5898057825030568 T T T
0.4935210939039085 0.5202625772425815 0.4889166082055392 T T T
0.7564852247931838 0.5202637119597520 0.4277468344423633 T T T
0.6555845596605047 0.5202486160214723 0.3268753519213675 T T T

this simply indicates insufficient memory if you use once CPU only

I realized I didn't describe quite well the simulations I try to run are:

- In one computing node I use 12 cores (each computing node has 192GB of RAM, i.e. 16GB/core).
- In two computing nodes I use 2x12 cores.

When I use one computing node (12cores), everything goes fine, but when I use 2 computing nodes (24 cores) I have the described problems.

Dear admin,

I am facing the same problems when I use LOPTICS=.TRUE.

The following set of parameters at the INCAR makes VASP run correctly in one computing node (the node has 12 cores and 192GB of RAM):
(same POTCAR - PBEPAW - POSCAR and KPOINTS - 4x4x4 Gamma centered - as before)

But there is no way of running the simulation in more than one computing node, even lowering ENCUT (in this case I comment all the input parameters related to the parallel setup).

Is there anything I could check to know where can be the problem?

Regards,

Ivan

I think it may involve with the saving process
:O


<span class='smallblacktext'>[ Edited Tue Aug 12 2014, 06:22AM ]</span>