Hi,
i am struggling with compiliing nwchem 6.6 in ubuntu 16.10 with gfortran. Locales are set to german (LC_NUMERIC="de_DE.UTF-8"). When following the instructions given in "Documentation>Compiling NWChem>3.1 NWChem 6.6 on Ubuntu 14.04 (Trusty Tahr)" compilation finishes without error messages. Then for a simple test case i use the example input file:
title "Nitrogen cc-pvdz SCF geometry optimization"
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf optimize
My own compiled version ends with an error
from getmem: mem. needed= 248762 , mem. available= 209363
Error no. 1 in getmem memory overflow : call no., amount requested : 85 49790
0:texas: nerror called:Received an Error in Communication
When comparing the output to a pre-build version of NWChem which shows no memory issue i get the diff result
(side-by-side: pre-compiled version | source compiled version with error)
Memory information Memory information
------------------ ------------------
heap = 13107198 doubles = 100.0 Mbytes | heap = 13107200 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes | stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes | total = 52428797 doubles = 400.0 Mbytes
verify = yes verify = yes
hardfail = no hardfail = no
and
Forming initial guess at 0.1s | Forming initial guess at 0.0s
Superposition of Atomic Density Guess Superposition of Atomic Density Guess
------------------------------------- -------------------------------------
Sum of atomic energies: -108.60004629 Sum of atomic energies: -108.60004629
| from getmem: mem. needed= 248762 , mem. available= 209363
Non-variational initial energy | ------------------------------------------------------------------------
------------------------------ | texas: nerror called 0
| ------------------------------------------------------------------------
Total energy = -109.172911 | ------------------------------------------------------------------------
1-e energy = -194.701220 | current input line :
2-e energy = 61.519341 | 9: task scf optimize
HOMO = -0.421673 | ------------------------------------------------------------------------
LUMO = 0.042733 | ------------------------------------------------------------------------
| An error occured while computing integrals
| ------------------------------------------------------------------------
Symmetry analysis of molecular orbitals - initial | For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documen
------------------------------------------------- |
|
| For further details see manual section:
!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated | --------------------------------------------------------------------------
| MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
Symmetry fudging | with errorcode -1.
|
!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated | NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
| You may or may not see output from other processes, depending on
Numbering of irreducible representations: | exactly when Open MPI kills them.
| --------------------------------------------------------------------------
Since the pre-build version is running as expected, i assume the memory issue is related to compiling from source. Does anyone has an idea what possibly went wrong during compilation?
|