[CPMD-list] SOFT EXIT REQUEST
Griselda Garcia
ggarcia at fis.puc.cl
Thu Aug 26 17:38:05 CEST 2004
Hello all!!
Does any one of you seen the following message during CPMD calculation?
****************************************************************
* *
* CPMD RECEIVED THE SOFT EXIT REQUEST *
* THE COMMAND WAS ISSUED AT Thu Aug 26 00:12:10 2004 *
* *
****************************************************************
I am doing a MD running using the attached input file on a system with 72
atoms.
The complete output that I am getting is also attached to this mail.
I do not know what is it meaning of that message or how to get rid of it and
I could not find that on the mailing list.
The system I use is a PC cluster (RedHat 9, ifc 7.1, MPI 8.0) and the
parallel version of CPMD.
Thanks in advance.
Griselda Garcia
Pontificia Universidad Catolica de Chile
Santiago - Chile
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&CPMD
MOLECULAR DYNAMICS
QUENCH BO
RESTART WAVEFUNCTION COORDINATES LATEST
MAXSTEP
5000
TIMESTEP
5.
EMASS
800.
TEMPCONTROL IONS
300. 50.
TRAJECTORY SAMPLE
5
STORE
100
STRESS TENSOR
100
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
10.5 1. 1. 0. 0. 0.
CUTOFF
80.0
&END
&DFT
FUNCTIONAL PBE
GC-CUTOFF
1.0E-05
EXCHANGE CORRELATION TABLE
30000 2.0D0
&END
&ATOMS
*Ge_PBE_12042004.psp KLEINMAN-BYLANDER
LMAX=D LOC=S
24
8.396087312911 3.310715782118 5.113414453790 -0.000085176767 0.000025162057 0.000098212281
3.718804393380 5.057323374539 0.127756469283 -0.000170632302 -0.000090051262 0.000154202423
9.071954477541 9.836742476458 8.670214033320 0.000000987050 0.000226193534 -0.000008061462
8.619617045672 2.317286769298 9.631260499160 -0.000003911565 -0.000130355830 -0.000326373652
0.246813586881 0.991436604217 2.820687144854 -0.000066798213 0.000242820640 0.000014741068
3.236078318128 4.026117774497 6.614085345256 -0.000121707340 -0.000207858942 -0.000127458353
8.952037138878 9.240372896011 2.934706516114 -0.000098254186 0.000006300243 -0.000135250508
2.562859653804 1.725135802450 0.351007671654 0.000029043813 -0.000067734032 0.000067123012
6.351434690041 5.159506494235 7.025477082726 0.000142929617 -0.000037828618 -0.000025897294
6.512509344821 8.268771163788 6.673335452434 0.000106825695 0.000144375146 0.000029389100
8.001543823076 6.241394700298 2.036509317964 -0.000071048599 0.000087846225 0.000002868653
3.688834540244 8.876140073274 6.175392453762 0.000051026748 -0.000083070011 0.000060141585
5.028189629093 1.938286054416 2.357533295834 0.000202904504 0.000008638074 0.000031234298
1.851971142777 10.141263535998 8.403542546085 0.000043030761 -0.000047759924 0.000014375201
3.963969165246 7.783127619470 9.274763801805 0.000000242454 0.000254530550 -0.000101990931
3.050013208091 1.913202185347 4.316132914825 0.000038636636 0.000263396765 0.000242636281
10.309957971123 4.636345452238 3.427694843561 0.000082462804 -0.000112056184 0.000091544682
5.776462632129 9.803443242495 3.586149423204 0.000107507516 0.000059516797 -0.000182812193
7.904673094631 1.877537841712 2.403875909326 -0.000036950155 -0.000107311727 0.000073307870
4.931320280095 7.377760028338 1.666819644145 0.000013330318 0.000160930431 0.000274596087
1.849717771819 6.435491209117 5.316369864812 -0.000137738398 -0.000169956321 -0.000294612935
0.492785710657 5.319579793690 7.834461505174 -0.000132926931 -0.000195594042 -0.000012286859
6.885043246567 4.773418784826 9.901446486395 0.000048467812 -0.000050831859 0.000120990152
0.546725780429 4.349984388037 0.175411270456 0.000253091901 0.000091586918 0.000073835914
*O_MT_PBE KLEINMAN-BYLANDER
LMAX=P
48
5.371948965546 9.265436256252 5.491291682485 -0.000067246020 0.000283664592 0.000044563400
6.421900657541 3.027897750932 2.584422681060 -0.000126948686 0.000005981567 -0.000669192288
4.394961592678 0.702190063624 3.830808622664 -0.000689763611 -0.000411047182 -0.000301727272
7.957714568829 1.789895380364 4.383676415739 -0.000595872019 -0.000019264570 -0.000152649771
3.561380330670 6.226245552485 1.486447438546 -0.000177137798 0.000136979626 -0.000448959682
3.092081695199 5.159899509457 5.249335469692 0.000432513881 0.000356139690 0.000774425649
8.179178314990 5.341753987770 0.493253826193 0.000459461167 -0.000802285342 -0.000127421100
7.434617255825 9.073411117190 3.934428785413 0.000167711098 -0.000084347798 -0.000373146423
3.507631598313 6.076053876974 9.167277674802 0.000155906953 -0.000189510559 -0.000642441581
4.616359290005 8.688692810230 2.785373899610 0.000374737288 -0.000204527988 -0.000399950419
10.293742158872 2.916417997625 10.006443525079 -0.000007457060 0.000277064781 -0.000249172122
0.731536604408 5.729076709804 9.631031245371 0.000758697368 0.000428803547 0.000635306479
1.355983584099 1.517240331242 4.176603962028 -0.000499604091 0.000490924320 -0.000424771772
6.285950656471 6.463219191391 2.315940778419 0.000189227456 -0.000461098069 -0.000720732709
2.583473336727 8.850700330111 9.425663926111 0.000096403244 0.000015316061 -0.000216172327
7.721264618294 2.101068683110 0.601449458866 -0.000015240524 -0.001740453463 -0.000062898430
0.655459661497 6.135269293497 4.072059537026 0.000356431731 -0.000773849716 0.000452815192
1.816896025907 4.037858648513 7.656973531029 -0.000270025659 0.000191015530 -0.000036970940
5.318599914457 4.319670256652 10.673079416718 -0.000071020525 -0.000348852025 -0.000219984122
4.711390417215 8.162087998595 7.602393165638 -0.000235338912 -0.000035319913 -0.000132743581
9.373475506582 4.946721384731 7.523854083189 -0.000250923238 0.000816441862 0.001098182988
9.060993671106 7.663689600610 2.100362741036 0.000174190213 0.000015903299 -0.000334259289
7.008040004051 3.880604364541 5.975258024353 -0.000186817851 0.000071268473 0.000191087415
0.615522404598 4.872708789801 1.844664538854 0.000327426450 -0.000077391225 0.000436092349
1.285135781519 6.740170800604 6.971769812291 0.000489139138 0.000584872846 0.000163677719
10.084669778143 3.827151017206 5.069788386344 -0.000481378343 0.000049330303 0.000615191945
5.207423596669 8.051411487951 0.007185828633 -0.000059980062 0.000582086344 -0.000345321778
0.055041621152 9.758532158145 3.567680769607 0.000694108796 -0.000287707288 -0.000454094310
2.830459493755 7.933552509439 4.990628237168 0.000113467439 0.000068479007 -0.000270254351
2.828776032544 10.215145934022 6.868679389251 0.000073989599 -0.000187435024 0.000039754182
6.332662293622 0.505044830360 2.339558502847 -0.000082288006 0.000098861511 0.000391205179
8.970219878147 0.340046636115 2.060147290500 0.000137027762 0.000401540526 0.001006686788
8.847151667193 9.121020588025 10.157047711605 0.000743557086 0.000760887289 0.000546322984
3.384587830513 2.372454741206 5.974398181210 -0.001152308224 -0.000176715648 0.000023413446
4.249806462425 1.456705875185 0.766431528767 -0.000459534453 -0.000071339754 0.000106084419
7.446440421204 3.451500151026 8.883332426239 -0.000135645343 -0.000350338919 -0.000131341816
8.557187684460 5.097542422001 3.308437889376 -0.000055223079 -0.000090903325 0.000111775344
4.794783761686 4.362956210970 7.402127660863 0.000128662676 -0.000745158320 0.000374523490
2.270492039720 1.196946671416 9.177925243665 -0.000160905705 0.000040067948 -0.000199289125
0.236058747064 9.746132059196 7.864869681307 0.000041856664 0.000146032326 -0.000166473979
9.772459731309 2.606959118502 2.640550781700 -0.000094592371 0.000031061304 0.000359981488
1.303057697770 0.985972882479 1.326761614537 -0.001147010021 0.000363371233 -0.000924643762
2.429215162966 3.693081766379 0.173055628404 0.000126103174 0.000161422295 0.000188425115
3.619138527874 2.964616218632 2.992901776584 -0.000037339043 0.000392208522 0.000428236054
7.800839589568 9.174738783209 7.308206615161 -0.000341332810 -0.000096568900 0.000547700303
8.785852421387 1.105758236573 8.371319194233 0.000611484458 0.000186793507 0.000212679873
6.626229261247 5.984879485058 8.599703900246 -0.000115955582 -0.000139289258 -0.000150783921
6.473546041031 6.647696833749 5.977608020249 -0.000244202187 -0.000206072759 0.000031963505
&END
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