Why TDDFT doesn't work even after running too long time
Clicked A Few Times
1:29:39 PM PST - Fri, Mar 10th 2017
Hello
I am a brand new user of NWchem. I am trying to run TDDFT with triplet transition of an Ir complexes, but unfortunately, it doesn't give any result even after running long time. I have done the same job already with Gaussian09. I have used following input, Would you please help me to find out any mistake. Mention that I wanna transition energy only.


start LH-201
charge 1

Title "TDDFT LH-201 pbe0/6-31G*"

geometry
C        -9.037785556873     -9.510911495981     -4.969118354110

C        -7.674013396361     -9.233544080815     -5.020624368781
.
.
.
.
.
.
.
.
.
C        -8.077791554155    -13.154920287660    -21.198998412450

H        -6.114287980164    -13.537121786477    -20.396350958644

H        -9.998625607673    -12.461071743642    -21.887111271622

H        -8.910497178121     -5.192409669076    -22.867930076921

H        -8.207721932239    -14.161130469268    -21.586811031379
end

basis
 Ir library "LANL2DZ ECP"

 c library 6-31G*

 H library 6-31G*

 N library 6-31G*
end

ecp 
 Ir library  "LANL2DZ ECP"
end

DFT 
 XC PBE0
end

TDDFT
 NROOTS 40

 NOTRIPLET
end 

TASK TDDFT energy

Forum Regular
5:48:14 AM PDT - Mon, Mar 13th 2017
Without having your full geometry I cannot test this calculation myself. Also without more information about the output you are getting, I can't diagnose your problem effectively. I can comment that there is nothing obviously wrong with your input, except that you mentioned that you are interested in triplet transitions but you have specified in your tddft input notriplet, which means the code will only calculate singlet transitions.

Clicked A Few Times
10:32:40 AM PDT - Mon, Mar 13th 2017
I have tried with Triplet, since that job didn't complete by comparatively long time, I have tried with NOTRIPLET to see if it is consuming time because of triplet calculation. But still didn't get normal termination after running comparative too long time in compare with TDDFT in gaussian09.

OUTPUT: It is calculating "DFT Final Molecular Orbital Analysis", and Written Vector components. Before that it ran DFT module, and written following result: 

        Total DFT energy =    -4248.468494625104

     One electron energy =   -45760.931014405549

          Coulomb energy =    22054.077830249404

   Exchange-Corr. energy =     -605.383023952063

Nuclear repulsion energy =    20063.767713483103



Numeric. integr. density =      708.000447352360



    Total iterative time =   2604.5s


Following is my geometry:

C -9.037785556873 -9.510911495981 -4.969118354110
C        -7.674013396361     -9.233544080815     -5.020624368781

C        -7.183341015114     -8.199442303291     -5.827706097104

C        -8.103337514290     -7.420161926607     -6.598973278141

C        -9.495842051314     -7.712402672439     -6.521788619418

C        -9.941005959023     -8.763785141429     -5.707942522538

C        -5.797748689664     -7.853088579649     -5.984648583500

C        -7.658998825036     -6.331244104227     -7.415214267922

C        -6.275267633549     -6.005539161436     -7.531080064750

C        -5.349876750710     -6.875548645751     -6.862088180229

C        -5.894868766881     -4.843745806728     -8.201648785418

H        -4.852863902445     -4.554169174534     -8.187661183454

C        -6.840950735773     -4.050361745196     -8.845854549153

C        -8.182696538876     -4.399746022507     -8.819438296060

C        -8.613945401051     -5.522661811951     -8.097499302863

C       -10.003484652170     -5.861286319820     -8.013765696684

C       -10.423727734346     -6.913321430767     -7.266675499234

H       -11.480378305034     -7.160647252983     -7.203701780343

H       -10.717348264661     -5.248172344976     -8.558005594515

H        -9.390615893949    -10.322173115525     -4.338911716289

H        -6.996785002172     -9.836671059168     -4.430389464685

H       -11.005098301865     -8.979844834967     -5.658477234237

H        -6.522934572526     -3.152247806676     -9.367875334973

H        -8.920379235311     -3.789266273269     -9.333979321722

N        -4.660415693130     -8.392693310271     -5.401473985102

C        -4.607780166167     -9.426734145966     -4.414429924593

C        -4.754802561581     -9.095595860558     -3.069303105894

C        -4.408820773765    -10.744713824072     -4.818694798863

C        -4.702525017005    -10.106713224339     -2.113806656120

H        -4.906844481865     -8.059352340201     -2.782990017385

C        -4.357041822224    -11.748097136638     -3.854977050015

H        -4.299059550459    -10.973204464004     -5.874659153795

C        -4.504020513804    -11.430086502521     -2.505599103551

H        -4.815644246925     -9.859125120714     -1.062704705923

H        -4.202387737664    -12.778740262536     -4.159668906554

H        -4.463517351864    -12.215742510509     -1.756910713007

C        -3.579963829638     -7.771021629395     -5.944050247732

C        -2.161639272502     -7.919529278386     -5.684541082080

C        -1.383091632766     -7.161930157657     -6.597627745875

C        -1.570377171746     -8.667642359773     -4.654801270714

C         0.006598949628     -7.180834322551     -6.418765938745

C        -0.189282115973     -8.665788810839     -4.514611794195

H        -2.174172875258     -9.238597396181     -3.959253900745

C         0.596001021451     -7.921186372379     -5.396174884239

H         0.640772858932     -6.610357818667     -7.091744047756

H         0.272886422227     -9.239006311411     -3.716161960278

H         1.677507588552     -7.915574670769     -5.282359266408

N        -3.970583612019     -6.875685901823     -6.862261282110

N        -0.668234291141     -5.496160214392     -9.015142788746

C         0.178284184173     -5.835294804316    -10.050006823196

C        -0.463724568310     -4.197086157650     -8.753417034321

C         0.844817089440     -4.694853217776    -10.475854334734

C         0.480316489329     -7.119870237317    -10.615278321712

N         0.437523420770     -3.675495141278     -9.627358434376

C        -1.186501037780     -3.591972428214     -7.652343714188

C         1.714653279653     -4.668653000947    -11.619131413938

C         1.321309448320     -7.130397440791    -11.767229135362

C         0.065781277624     -8.327448246386    -10.054319394505

C         0.864662543849     -2.310365978906     -9.654910727093

C        -2.154381739464     -4.479337496226     -7.114969583244

C        -0.977449871162     -2.313753720748     -7.111766302582

C         2.337969552873     -3.526590742129    -12.137386369611

C         1.907816746722     -5.926647774961    -12.273702411639

C         1.611809450010     -8.376910899301    -12.393883942143

H        -0.475901458377     -8.307153461319     -9.118268856633

C         0.376758444215     -9.540294189853    -10.664093525593

C         2.047776293776     -1.952057805214     -9.012586079588

C         0.088302637735     -1.366280074344    -10.322785300083

C        -2.887929946013     -4.029491110634     -6.009226886280

C        -1.728937237084     -1.902138129076     -6.019440930315

H        -0.230641602780     -1.646270517265     -7.525396929828

C         3.132501452310     -3.604490403278    -13.278430225848

H         2.202723142345     -2.564608671679    -11.660883904431

C         2.734338474793     -5.986294640366    -13.432824200684

C         1.115664092562     -9.565214719656    -11.837302580840

C         2.427658438186     -8.393954810751    -13.571426042829

H         0.040127429746    -10.469772544849    -10.213535569105

C         2.457704132104     -0.621943374519     -9.041710413290

H         2.633148147614     -2.708933755011     -8.499350652431

C         0.506527362039     -0.038522783101    -10.344539001985

H        -0.827452502481     -1.674596884572    -10.818301782776

C        -2.681858878340     -2.761521862478     -5.470136291371

H        -3.635791156858     -4.678878616047     -5.562840993290

H        -1.567614741196     -0.915827444069     -5.594157602748

C         3.330934512079     -4.815495972037    -13.921833567024

H         3.600018088450     -2.702212304873    -13.661972475633

C         2.957334111608     -7.249414040143    -14.072405419066

H         1.345989933388    -10.510323404727    -12.322428442338

H         2.621206095553     -9.350176107580    -14.050963689401

C         1.688575752915      0.332962633875     -9.705628499529

H         3.378029107973     -0.332265651332     -8.543737796797

H        -0.091973127142      0.705060373128    -10.862062611782

H        -3.266485011012     -2.440498334974     -4.611169317745

H         3.957599906970     -4.872064277416    -14.808117128459

H         3.580483786741     -7.271156111571    -14.962842042625

H         2.011564863200      1.369657276620     -9.725056963889

Ir       -2.382468029760     -6.229395529246     -8.061582743839

N        -2.934045718398     -8.018629715383     -9.220085441534

C        -3.554807253852     -7.784039741377    -10.400814214855

C        -2.800938234670     -9.269310579212     -8.792535119947

C        -4.011629927676     -8.842765932033    -11.234520332405

C        -3.719403319298     -6.401593023737    -10.779420068601

C        -3.247110261845    -10.365444301008     -9.533909775866

H        -2.300393780432     -9.402470219874     -7.838790091553

C        -3.836153015992    -10.158434437025    -10.762845471881

C        -4.590556808315     -8.452669031205    -12.483074288730

C        -4.260797424742     -6.057174792399    -12.035438380105

N        -3.330791793114     -5.456380569531     -9.888924816012

H        -3.107945426007    -11.367636284190     -9.143537004292

H        -4.161930581180    -11.003346553954    -11.356271655971

C        -4.684843912116     -7.124940047957    -12.884225988847

N        -5.108372591256     -9.177768327095    -13.538999809732

C        -4.350732474696     -4.699431034467    -12.379013526302

C        -3.413683220076     -4.176405142504    -10.236707478297

N        -5.223833613880     -7.020973253410    -14.127000175314

C        -5.153528337699    -10.603214186308    -13.640488859918

C        -5.470134960862     -8.262334277242    -14.512106839625

H        -4.760513752927     -4.420482796332    -13.344417881040

C        -3.910942904369     -3.755379503953    -11.475669940982

H        -3.086931954703     -3.455332960964     -9.493714625045

C        -4.177020968945    -11.266275124491    -14.379882263300

C        -6.168249424827    -11.307341580225    -12.992296372901

C        -6.023989534112     -8.582332336049    -15.827059926331

H        -3.955063000452     -2.694871222019    -11.698691834235

C        -4.220854070130    -12.655047716967    -14.473290687441

H        -3.396056034779    -10.695522498676    -14.872953287856

C        -6.199728527035    -12.695908090583    -13.086806175606

H        -6.919807441197    -10.766976817683    -12.423993251228

C        -5.800668509048     -7.661794183863    -16.864340236771

C        -6.793434082349     -9.718998861000    -16.116131066885

C        -5.228424916598    -13.368939346587    -13.827473224792

H        -3.463802952703    -13.178509882019    -15.049447367980

H        -6.986185775211    -13.251005331807    -12.584401464260

C        -6.300600009464     -7.872201108847    -18.136650302519

H        -5.206159924373     -6.777046658685    -16.659699287514

C        -7.306041006065     -9.930076400987    -17.386391360405

H        -7.031597149095    -10.437772180321    -15.340563655763

H        -5.257897179489    -14.452051622141    -13.901205456345

C        -7.063775929423     -9.016879944069    -18.425236552887

H        -6.090842931735     -7.153124211150    -18.921822502110

H        -7.915660337949    -10.807686737585    -17.575441244739

N        -7.570923765602     -9.239654450038    -19.709910999209

C        -7.921959250426     -8.151182942260    -20.548249207898

C        -7.742256891387    -10.559419778798    -20.199833845583

C        -7.545215835651     -8.153399870019    -21.896095829014

C        -8.661253468871     -7.074533168756    -20.044485249911

C        -6.732040564699    -11.515022516727    -20.038678406304

C        -8.919890780239    -10.912687585312    -20.868275942604

C        -7.907813668840     -7.096339817290    -22.724627726845

H        -6.969269780589     -8.986415091463    -22.288371407974

C        -9.004231068425     -6.013097392535    -20.875806092486

H        -8.966027649826     -7.075260819644    -19.001960880789

C        -6.906974838017    -12.805535309671    -20.527744827300

H        -5.811265293401    -11.240854706365    -19.532001165831

C        -9.079223845669    -12.200513007100    -21.369866886456

H        -9.705906387310    -10.173495273406    -20.992211196403

C        -8.634123477664     -6.019005165307    -22.219799275900

H        -7.608724108489     -7.111215079015    -23.769186465682

H        -9.578617785062     -5.183969840715    -20.471595776813

C        -8.077791554155    -13.154920287660    -21.198998412450

H        -6.114287980164    -13.537121786477    -20.396350958644

H        -9.998625607673    -12.461071743642    -21.887111271622

H        -8.910497178121     -5.192409669076    -22.867930076921

H        -8.207721932239    -14.161130469268    -21.586811031379
end


Thanks in advance

Forum Regular
12:10:15 PM PDT - Mon, Mar 13th 2017
My test calculation seems to be running without much trouble (I did reduce the number of roots from 40 to 1 for the sake of speed). I got the same ground state energy as you report so your version of the code seems to at least be working correctly for the DFT portion of the calculation

Do smaller TDDFT calculations work for you?
How much memory are you allocating? You haven't specified based on your input posted above and the default is 400 mb total. This would probably result in the TDDFT code using a disk-based algorithm for this calculation, which could lead to significantly slower performance.

Clicked A Few Times
12:26:00 PM PDT - Mon, Mar 13th 2017
Thank you much for this help. Would you please suggest memory requirement for Algorithm 1 or 2? What should I consider to guess memory in NWchem calculation? Another quick question, is input memory indicate memory per node or memory in the total number of nodes?

Thanks much

Clicked A Few Times
12:04:17 PM PDT - Tue, Mar 14th 2017
Would you please take a look on the bottom part of the output file. Is that memory issue and parallelization issue. I am using 4 nodes and 8 processors in each node.

Thanks 


 Entering Davidson iterations

 Restricted singlet excited states



 Iter   NTrls   NConv    DeltaV     DeltaE      Time   

 ----  ------  ------  ---------  ---------  --------- 

   1     40       0     0.26E+00   0.10+100     4121.9
21:Segmentation Violation error, status=: 11
(rank:21 hostname:cluster3-118.chpc.ndsu.nodak.edu pid:5691):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
Last System Error Message from Task 21:: Numerical result out of range

MPI_ABORT was invoked on rank 21 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 11.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

0:Terminate signal was sent, status=: 15
(rank:0 hostname:cluster3-121.chpc.ndsu.nodak.edu pid:8302):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
Last System Error Message from Task 3:: Numerical result out of range
Last System Error Message from Task 4:: Numerical result out of range
Last System Error Message from Task 5:: Numerical result out of range
Last System Error Message from Task 6:: Numerical result out of range
Last System Error Message from Task 7:: Numerical result out of range
Last System Error Message from Task 0:: Illegal seek
Last System Error Message from Task 1:: Numerical result out of range
Last System Error Message from Task 2:: Numerical result out of range
Last System Error Message from Task 18:: Numerical result out of range
Last System Error Message from Task 15:: Numerical result out of range
Last System Error Message from Task 8:: Numerical result out of range
Last System Error Message from Task 20:: Numerical result out of range
Last System Error Message from Task 10:: Numerical result out of range
Last System Error Message from Task 19:: Numerical result out of range
Last System Error Message from Task 11:: Numerical result out of range
Last System Error Message from Task 12:: Numerical result out of range
Last System Error Message from Task 22:: Numerical result out of range
Last System Error Message from Task 23:: Numerical result out of range
Last System Error Message from Task 9:: Numerical result out of range
Last System Error Message from Task 13:: Numerical result out of range
Last System Error Message from Task 14:: Numerical result out of range
Last System Error Message from Task 16:: Numerical result out of range
Last System Error Message from Task 17:: Numerical result out of range

mpirun has exited due to process rank 21 with PID 5691 on
node cluster3-118 exiting improperly. There are two reasons this could occur:

1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.

2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"

This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).

Last System Error Message from Task 24:: Numerical result out of range
Last System Error Message from Task 26:: Numerical result out of range
Last System Error Message from Task 27:: Numerical result out of range
Last System Error Message from Task 28:: Numerical result out of range
Last System Error Message from Task 29:: Numerical result out of range
Last System Error Message from Task 30:: Numerical result out of range
Last System Error Message from Task 31:: Numerical result out of range
Last System Error Message from Task 25:: Numerical result out of range
[cluster3-121.chpc.ndsu.nodak.edu:08301] 27 more processes have sent help message help-mpi-api.txt / mpi-abort
[cluster3-121.chpc.ndsu.nodak.edu:08301] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

Forum Regular
12:14:50 PM PDT - Tue, Mar 14th 2017
The memory specification is per MPI process. So specifying

memory 1000 mb total

for a calculation running 16 MPI processes/node and 4 nodes would give the code 64,000 MB of memory to work with (16,000 MB/node).

The total memory requirements for TDDFT are going to be on the order of the number of occupied orbitals times the number of virtual orbitals since this is the length of a trial vector. You could sit and figure out approximately how much memory you need based on that length and the expected number of trial vectors (maybe 10-20 times the number of roots), or you could just give the calculation all the memory the system has and let it go. The TDDFT stores most quantities in global arrays, so you can always bias your memory allocation scheme towards global if need be (http://nwchemgit.github.io/index.php/Release66:Top-level#MEMORY).


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