efp-mpiomp/makeefp/efmo_grad test issues

Hi there! I am testing the latest GAMESS release (30 June 2020 R1) with Intel Parallel Studio 2020.1.217 and OpenMPI 4.0.2 on Ubuntu 18.04LTS linux64 platform. I have tested so far the standard MPI and hybrid MPIOMP implementations. All but one test pass verification. The exception is

efp-mpiomp/makeefp/efmo_grad.inp

First of all, the reference data file efmo_grad.json has not been corrected. The patching would be

--- efmo_grad.json.orig 2019-08-05 03:27:44.000000000 +1000
+++ efmo_grad.json  2019-08-28 16:02:51.000000000 +1000
@@ -380,7 +380,7 @@
     {
       "header": "ORBITAL LOCALIZATION",
       "name": "ORBITAL LOCALIZATION",
-      "value": "758.426780",
+      "value": "273.105827",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -388,7 +388,7 @@
     {
       "header": "ORBITAL LOCALIZATION",
       "name": "ORBITAL LOCALIZATION",
-      "value": "19.569899",
+      "value": "269.678900",
       "type": "float",
       "precision": 6,
       "tolerance": 0.0005
@@ -522,4 +522,4 @@
       "tolerance": 5e-08
     }
   ]
-}
\ No newline at end of file
+}

Secondly, the default memory setting of MWORDS=1 seems to be not enough for the test with the new release default memory footprint.

 ***** ERROR: MEMORY REQUEST EXCEEDS AVAILABLE MEMORY
 PROCESS NO.    0 WORDS REQUIRED=   1100536 AVAILABLE=   1000000

MWORDS=2 does work.

Kind regards, Ivan Rostov NCI Australia, Canberra.

gms-bbg / gamess-issues

efp-mpiomp/makeefp/efmo_grad test issues #24