[Molpro-user] [Re: Inconsistent memory 2006.1]
dedey at alumni.bilkent.edu.tr
dedey at alumni.bilkent.edu.tr
Sat Sep 20 08:46:39 BST 2008
Andy,
Here is the input file which finishes the single point calculation with
the multi code on a single processor but fails, and complains about
"inconsistent memory" when multiple processors are used.
Thanks...
Yavuz
######################
***,Input file;
SET, CHARGE=4
geomtyp=xyz
geometry={ANGSTROM;
41 ! number of atoms
GeomXYZ
Ru, 1.976095, -0.035674, -0.001238
O, 0.004332, -0.087903, -0.041021
Ru, -1.975229, -0.018452, -0.023809
O, -2.033057, 1.476405, 1.614049
O, 1.993180, 2.161392, 0.283290
N, -2.020665, 1.634231, -1.454205
N, -4.173906, 0.058686, -0.004692
N, -2.101481, -1.449452, -1.620857
N, -2.170055, -1.584540, 1.490819
N, 2.021588, -0.257255, 2.170749
N, 4.181540, 0.085188, 0.054911
N, 2.136478, -2.162024, -0.253896
N, 2.161558, 0.312720, -2.154692
H, -2.831882, 1.975646, 1.886064
H, 2.782802, 2.694970, 0.516028
H, -2.815023, 1.612405, -2.105478
H, -2.080491, 2.521647, -0.940804
H, -4.553808, -0.068641, 0.943663
H, -4.552106, 0.956290, -0.342193
H, -2.517797, -2.343827, -1.329605
H, -2.976657, -2.206876, 1.346777
H, -1.343618, -2.187901, 1.552023
H, 2.827801, -0.785477, 2.530174
H, 2.060214, 0.676049, 2.600237
H, 4.545831, 0.786504, -0.604863
H, 4.545735, 0.348879, 0.981442
H, 2.559687, -2.432290, -1.151822
H, 2.973370, -0.151453, -2.583928
H, 1.338288, 0.005919, -2.682916
H, -1.291126, 1.694204, 2.208749
H, 1.224690, 2.747532, 0.148098
H, -4.611648, -0.670944, -0.582410
H, -2.300116, -1.142065, 2.410275
H, 4.645333, -0.800911, -0.187684
H, 2.277224, 1.321081, -2.319487
H, 1.181443, -0.725647, 2.525085
H, -1.172211, 1.668355, -2.027659
H, -1.165128, -1.659869, -1.982474
H, 1.208227, -2.596278, -0.219502
H, -2.659886, -1.111136, -2.415324
H, 2.701708, -2.606614, 0.482123
}
basis={
ECP,Ru,LANL2DZ
s,Ru,LANL2DZ;c
p,Ru,LANL2DZ;c
d,Ru,LANL2DZ;c
s,O,631G;c
p,O,631G;c
d,O,631G;c
s,N,631G;c
p,N,631G;c
d,N,631G;c
s,H,631G;c
p,H,631G;c
}
{uhf;
wf,136,1,2;
}
put,molden,YD_WO_M1.molden;
{multi;
NatOrb;
Orbital,YD_WO_M1.orbital;
Occ,73;
Closed,61;
wf,136,1,2;
}
put,molden,YD_WO_M1.cas1412.molden;
! with 120 megawords of memory on a single processor
! the multi program finishes computimg the single point energy
! the parallel execution of multi code creates problems
! it is interesting that parallel execution of other codes like CCSD are
successful
---
######################
--------------------------------------------------
From: "Andy May" <MayAJ1 at cardiff.ac.uk>
Sent: Friday, September 19, 2008 5:05 AM
To: <dedey at alumni.bilkent.edu.tr>
Cc: <molpro-user at molpro.net>
Subject: Re: [Molpro-user] Inconsistent memory 2006.1
> Yavuz,
>
> Could you please send the input for the job.
>
> Thanks,
>
> Andy
>
> dedey at alumni.bilkent.edu.tr wrote:
>> Hi all,
>>
>> I have problems in running Molpro in parallel. The serial job invoked by
>> the command below works fine. When I request a parallel job with the
>> second command below I see the 8 compute processes start on the compute
>> node but after it enters the MULTI code it dies with the error:
>>
>> USED MEMORY IN cislow: 22302786 22305334 22305334 22305334
>> 22305334 22305334 22305334 22305334
>> FREE MEMORY IN cislow: 77697114 77694566 77694566 77694566
>> 77694566 77694566 77694566 77694566
>> ? Error
>> ? Inconsistent memory
>> ? The problem occurs in check_address
>>
>> GA ERROR fehler on processor 0
>> CLOSEW FILE 31 NAME=eaf_T3100013063.TMP IMPLEMENTATION=eaf HANDLE=
2
>>
>>>From the error printed above it is seen that one of the eight compute
>> processes tries to allocate a slightly smaller memory. The
>> "check_address" mentioned in the error report can be found in the utils.f
>> source file. I played with the -m and -G flags to increase and decrease
>> the memory, but no success out of tens of trials. Specification of the
>> memory from the input file also did not work. Jobs with 2 or 4 or more
>> than 8 CPUs also die giving the same error.
>>
>> Am I missing something obvious? Any ideas?
>>
>> Thanks in advance...
>>
>> Yavuz
>>
>>
>> The successfull serial run is with this command in the PBS script:
>>
>> molpro -I $PWD -W /N/dc/scratch/$USER -d /N/dc/scratch/$USER -o
>> YD_WO_M1.mout YD_WO_M1.mlp
>>
>> The parallel jobs dying are initiated by this command:
>>
>> molpro -I $PWD -W /N/dc/scratch/$USER -d /N/dc/scratch/$USER -o
>> YD_WO_M2.mout -n 8 YD_WO_M2.mlp
>>
>> Other errors of the same type with different number of cores are:
>>
>> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
>> GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>>
>> USED MEMORY IN cislow: 11296035 11411293 11411293 11411293
>> 11411293 11411293 11411293 11411293 11411293 11411293
>> 11411293 11411293 11411293 11411293
>> 11411293 11411293
>> FREE MEMORY IN cislow: 88703865 88588607 88588607 88588607
>> 88588607 88588607 88588607 88588607 88588607 88588607
>> 88588607 88588607 88588607 88588607
>> 88588607 88588607
>> ? Error
>> ? Inconsistent memory
>> ? The problem occurs in check_address
>>
>>
>> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
>> GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>>
>> USED MEMORY IN cislow: 11296035 11411293 11411293 11411293
>> 11411293 11411293 11411293 11411293 11411293 11411293
>> 11411293 11411293 11411293 11411293
>> 11411293 11411293
>> FREE MEMORY IN cislow: 38703865 38588607 38588607 38588607
>> 38588607 38588607 38588607 38588607 38588607 38588607
>> 38588607 38588607 38588607 38588607
>> 38588607 38588607
>> ? Error
>> ? Inconsistent memory
>> ? The problem occurs in check_address
>>
>> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
>> GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>>
>> USED MEMORY IN cislow: 11296035 11411293 11411293 11411293
>> 11411293 11411293 11411293 11411293 11411293 11411293
>> 11411293 11411293 11411293 11411293
>> 11411293 11411293
>> FREE MEMORY IN cislow: 25404025 25288767 25288767 25288767
>> 25288767 25288767 25288767 25288767 25288767 25288767
>> 25288767 25288767 25288767 25288767
>> 25288767 25288767
>> ? Error
>> ? Inconsistent memory
>> ? The problem occurs in check_address
>>
>> GA ERROR fehler on processor 0
>>
>>
>>
>> ||||||||||||||||||||||||||||||||||||||||||||||
>>
>> Yavuz Dede, Ph.D.
>> Theo./Comp. Chem.
>>
>> IU Bloomington - USA
>>
>> METU Ankara - TURKEY
>>
>> ||||||||||||||||||||||||||||||||||||||||||||||
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
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