Limit in ENMAX for parallel simulations

Message

ivasan · #1 Post by **ivasan** » Wed Jan 30, 2013 8:47 pm

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
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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
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0.3711815465802733 0.2022869939800522 0.5414801184350678 T T T
0.5405375472711318 0.0389971147214650 0.5427974324601447 T T T
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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
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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

#2 Post by **admin** » Tue Feb 05, 2013 3:57 pm

this simply indicates insufficient memory if you use once CPU only

ivasan · #3 Post by **ivasan** » Wed Feb 06, 2013 1:25 pm

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.

ivasan · #4 Post by **ivasan** » Tue Apr 09, 2013 10:21 am

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):

Code: Select all

GGA?=?PE
ENMAX??=?150?eV
PREC?=?High
NELM???=?50
EDIFF??=?1E-08
EDIFFG?=?-1.5e-3
ISYM???=?1
POTIM??=?.3
PSTRESS?=?0.
ISMEAR?=?0
SIGMA??=?.01
NEDOS?=?2000
LOPTICS?=?.TRUE.
CSHIFT?=?0.1
ALGO?=?Exact
NBANDS?=?938

(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

peter9091 · #5 Post by **peter9091** » Thu May 02, 2013 6:59 am

I think it may involve with the saving process
:O

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