Further memory needed error:

[Joseph Van Forst]

Hi, 

                    I'm doing a simple calculation involving Xe and Rb. Here is my input script

```
***,HeXe
angstrom
geometry={xe;he,xe,4.7;};

basis={
spdfgh,he,aug-cc-pV6Z;
ecp,xe,ecp28mdf;        ! ecp input
spdfgh,xe,ECP28MDF_AV5Z; ! basis set
s,xe,0.0113,0.003766667,0.001255556;
p,xe,0.0086333333,0.0028777778,0.0009592593;
d,xe,0.0203666667,0.0067888889,0.002262963;
f,xe,0.0435,0.0145,0.0048333333;
g,xe,0.0620333333,0.0206777778,0.0068925926;
h,xe,0.1386333333,0.0462111111,0.0154037037;
}

wf,28,1,0;
hf;
ehf(i)=energy
{ccsd(t);}                                                                                  
eccsdt(i)=energt(1)
table,rvec,eccsdt

---
```

I'm running this on a high-performance cluster with 1 node and 128 cores with a memory of 234 GB. However when I run this, I get the error:

```
A further 20.69 Mwords of memory are needed for the triples to run. Increase memory to 52.74 Mwords.

```

I have not restricted the memory usage in the input file and the HPC node I'm running the job has 230 GB of memory, why am I getting this error then? 

When I examined the status of the job afterwards I got the following information:

```
Nodes: 1
Cores per node: 128
CPU Utilized: 04:41:58
CPU Efficiency: 93.74% of 05:00:48 core-walltime
Job Wall-clock time: 00:02:21
Memory Utilized: 63.16 GB
Memory Efficiency: 26.95% of 234.38 GB

```
here, we can see that the job only used 63.16 GB of memory, why am I still getting this error? 

I'm attaching the full outfile and the SLURM batchfile that I used, just in case. 
Please take a look at this and let me know why this error is coming.

[peterso...@gmail.com]

Hi,

 

When you don’t specify any memory in your input file, the program takes a default value, which you can see towards the top of your output file:

 

Variable memory set to 32.0 MW

 

In the 2^nd line of your input add:

 

memory,60,m

 

Regards,  -Kirk

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[Joseph Van Forst]

Dear Kirk, 

                         Thank you for the answer. This fixed the issue and the calculation is running. However in some other calculations, sometimes I get this error:

```= = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = = =

 ? Error
 ? Insufficient memory to allocate a new array of length 40617500 8-byte words
 ? The problem occurs in memory

 GLOBAL ERROR fehler on processor   0           
```
what is the difference between this error and the previous memory error? and should we change the memory specified in the input file, if we change the MPI ranks?  Please let me know.