TURBOMOLE Users Forum
TURBOMOLE Modules => Relax => Topic started by: Matteo Guglielmi on July 01, 2008, 12:31:38 PM
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It's an closed-shell RI-MP2 geometry optimization on the ground state using the parallelized ricc2 module.
Here you find the way I define the control file & run jobex:
define
####################################
TRPH RUN04: RIMP2/def2-QZVPP
a coord
ired
*
b all def2-QZVPP
*
eht
y
1
y
scf
iter
100
ints
y
5000 /scratch/matteo/turboscr/twoint
*
cc2
cbas
*
memory 1800
tmpdir
/scratch/matteo/turboscr/ricc2
freeze
*
ricc2
maxiter 100
geoopt mp2 x
*
*
*
####################################
stati pdscf
dscf
jobex -level cc2 -c 100 > jobex.out &
Basically jobex performs the dscf step correctly but
the relax step gives the following error message:
------------------------------------------------------------------------------
relaxation of NUCLEAR COORDINATES in delocalized coordinates
------------------------------------------------------------------------------
max. nb. of iterations for internal --> cartesian : 25
convergence criterion for internal coordinates : 0.10E-06
reading data block $coord from file <coord>
<getgrd> : data group $grad is missing
cannot find any information which may be used to optimize geometry ...
MODTRACE: no modules on stack
so long GRANAT !
relax ended abnormally
Any help is appreciated.
PS: the "gradient" file is also empty!
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Hi,
considering that the gradient file is empty, the problem most likely occurs in the ricc2 module. What does ricc2 print in job.last or job.1?
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Well, if what you list above is ALL you did to prepare your inputs, you cann't use them for (RI-)MP2 calculations.
For conventional MP2 calculations with mpgrad you have to run mp2prep, for (RI-)MP2 calculations with rimp2 or ricc2 you have to specify the auxiliary basis sets. Please consult the docu or the tutorial for the detailed description how to do this.
Christof
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Well, if what you list above is ALL you did to prepare your inputs, you cann't use them for (RI-)MP2 calculations...
So... the job.1 file says:
OPTIMIZATION CYCLE 1
Tue Jul 1 19:52:42 CEST 2008
error in relax step
the relax.tmpout files says:
------------------------------------------------------------------------------
relaxation of NUCLEAR COORDINATES in delocalized coordinates
------------------------------------------------------------------------------
max. nb. of iterations for internal --> cartesian : 25
convergence criterion for internal coordinates : 0.10E-06
reading data block $coord from file <coord>
<getgrd> : data group $grad is missing
cannot find any information which may be used to optimize geometry ...
... and the gradient file is still empy.
BTW "Uwe" suggested me to prepare the input file in that way in order
to use the parallel version of ri-mp2 implemented in the ricc2_mpi module
without using mp2prep.
Here is the last control file prepared by 'jobex -level cc2 -c 100 > jobex.out &':
$title
TRPH RUN09: RIMP2/def2-QZVPP
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
h 1-17 \
basis =h def2-QZVPP \
cbas =h def2-QZVPP
n 18-19 \
basis =n def2-QZVPP \
cbas =n def2-QZVPP
c 20-30 \
basis =c def2-QZVPP \
cbas =c def2-QZVPP
o 31-34 \
basis =o def2-QZVPP \
cbas =o def2-QZVPP
$basis file=basis
$rundimensions
dim(fock,dens)=1661002
natoms=34
nshell=459
nbf(CAO)=1819
nbf(AO)=1479
dim(trafo[SAO<-->AO/CAO])=2516
rhfshells=1
$scfmo file=mos
$closed shells
a 1-64 ( 2 )
$scfiterlimit 100
$scfconv 7
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=5000 file=/scratch/matteo/turboscr/twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant on
cartesian off
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$maxcor 6000
$denconv 0.10000000E-06
$cbas file=auxbasis
$tmpdir /scratch/matteo/turboscr/ricc2/
$freeze
implicit core= 17 virt= 0
$ricc2
mp2
maxiter= 100
geoopt model=mp2 state=(x)
$actual step relax
$statistics off
$parallel_parameters maxtask = 1000
$2e-ints_shell_statistics file=metastase
$parallel_platform MPP
$numprocs 8
$orbital_max_rnorm 0.11996158672669E-04
$last SCF energy change = -835.02173
$dipole from dscf
x 1.14628373514987 y 0.70407403258607 z -2.27572187187357 a.u.
| dipole | = 6.7194000807 debye
$SHAREDTMPDIR
$end
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What about job.last? What is the last thing ricc2 says?
-
What about job.last? What is the last thing ricc2 says?
job.last:
atomic orbital partitioning statistics
----------------------------------------------------------
node first shell first bf block length
----------------------------------------------------------
1 1 1 180
2 181 181 181
3 246 362 183
4 307 545 185
5 344 730 185
6 381 915 188
7 411 1103 189
8 438 1292 188
----------------------------------------------------------
setting up bound for integral derivative estimation
increment for numerical differentiation : 0.00050000
biggest AO integral is expected to be 6.990327543
biggest cartesian 1st derivative AO integral is expected to be 14.574905456
cpu time for 2e-integral derivative bound : 35.63 sec
threshold for RMS(d[D]) in SCF was : 0.10E-06
integral neglect threshold : 0.18E-11
derivative integral neglect threshold : 0.10E-07
67650 out of 105570 shell pairs give nonnegligible 2e- integrals.
we have thus a screening ratio of 35.919 %
distribution of integral shell pairs:
> 0.10E+01 249 0.236
0.10E-01 -- 0.10E+01 22401 21.219
0.10E-03 -- 0.10E-01 16562 15.688
0.10E-05 -- 0.10E-03 10607 10.047
0.10E-07 -- 0.10E-05 7600 7.199
0.10E-09 -- 0.10E-07 5960 5.646
0.10E-11 -- 0.10E-09 4842 4.587
0.10E-13 -- 0.10E-11 3738 3.541
0.10E-15 -- 0.10E-13 33611 31.838
total memory allocated for calculation of (Q|P)**(-1/2) : 129 MiB
calculation of (P|Q) ...
fine, there is no data group "$actual step"
next step = ricc2
-
Hi,
what about your user limits? Could you check what
ulimit -a
for bash/ksh/sh, or
limit
for csh/tcsh
says?
Uwe
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job.last:
total memory allocated for calculation of (Q|P)**(-1/2) : 129 MiB
calculation of (P|Q) ...
fine, there is no data group "$actual step"
next step = ricc2
OK, so the problem occured in ricc2. I have noticed that parallel ricc2 sometimes does not print the final error message in slave1.output file, but in some other slaveN.output file. So it might also be worthwhile to check other slaveN.output files to see if you can find out the final error message. However, if the problem is due to stack size limits like Uwe suggested, there won't probably be any additional messages.
-
Hi,
what about your user limits? Could you check what
ulimit -a
for bash/ksh/sh, or
limit
for csh/tcsh
says?
Uwe
Here we go:
[matteo@lcbcpc24 01-RIMP2]$ ulimit -a
core file size (blocks, -c) 0
data seg size (kbytes, -d) unlimited
file size (blocks, -f) unlimited
pending signals (-i) 1024
max locked memory (kbytes, -l) 32
max memory size (kbytes, -m) unlimited
open files (-n) 1024
pipe size (512 bytes, -p) 8
POSIX message queues (bytes, -q) 819200
stack size (kbytes, -s) 10240
cpu time (seconds, -t) unlimited
max user processes (-u) 77824
virtual memory (kbytes, -v) unlimited
file locks (-x) unlimited
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OK, so the problem occured in ricc2. I have noticed that parallel ricc2 sometimes does not print the final error message in slave1.output file, but in some other slaveN.output file. So it might also be worthwhile to check other slaveN.output files to see if you can find out the final error message. However, if the problem is due to stack size limits like Uwe suggested, there won't probably be any additional messages.
About the 8 output files:
The tails of the "slave[2-7].output" files do not differ at all from the slave1.output one (ricc2 module)
while "slave8.output" is still related to the successful completion of the (previous) dscf step.
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The problem was the limited stack size which can be easily set to "unlimited" with the following bash command:
ulimit -s unlimited
Thanks guys,
MG.
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Hello,
what TURBOMOLE version are you using? I remember we had similar issues with TM 5.9.1 (ricc2 did not write gradients), but the problem disappeared when we updated to 5.10.
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Hello,
i just wanted to ask it this might be a problem of a parallel run. I ask this because we have the same error here with turbomole 6.0.2 doing a parallel geometry optimization on cc2 level and still no solution.
I would appreciate any help
best regards
Jan Wahl
EDIT:
problem solved!!! i just forgot to use cbas to create the auxilliar basis set
THX to the turbomole support!!!