... | ... | @@ -46,7 +46,7 @@ export FC=armflang |
|
|
```
|
|
|
|
|
|
### Modify src
|
|
|
Replace the makefile.h in $NWCHEM_TOP/src/config with [this] or apply the following as a patch (from the $NWCHEM_TOP directory).
|
|
|
Replace the makefile.h in $NWCHEM_TOP/src/config with [this](/uploads/0577f8854b5d3f20944a88734d2da044/makefile.h) or apply the following as a patch (from the $NWCHEM_TOP directory).
|
|
|
```
|
|
|
cd $NWCHEM_TOP
|
|
|
patch -p0 <<EOF
|
... | ... | @@ -236,7 +236,7 @@ cd $NWCHEM_TOP/QA |
|
|
export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem
|
|
|
./doqmtests.mpi 16 | tee doqmtests.mpi.log
|
|
|
```
|
|
|
There are a number of failed test cases, see notes note at [end](#testing).
|
|
|
There are a number of failed test cases, see notes note at [end](#testing-2).
|
|
|
|
|
|
# Build Details For Version 6.8 GCC
|
|
|
|
... | ... | @@ -272,7 +272,7 @@ export FC=gfortran |
|
|
```
|
|
|
|
|
|
### Modify src
|
|
|
Replace the makefile.h in $NWCHEM_TOP/src/config with [this] or apply the following as a patch (from the $NWCHEM_TOP directory).
|
|
|
Replace the makefile.h in $NWCHEM_TOP/src/config with [this](/uploads/0577f8854b5d3f20944a88734d2da044/makefile.h) or apply the following as a patch (from the $NWCHEM_TOP directory).
|
|
|
```
|
|
|
cd $NWCHEM_TOP
|
|
|
patch -p0 <<EOF
|
... | ... | @@ -453,8 +453,8 @@ cd $NWCHEM_TOP/QA |
|
|
export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem
|
|
|
./doqmtests.mpi 16 | tee doqmtests.mpi.log
|
|
|
```
|
|
|
There are a number of failed test cases, see notes note at [end](#testing).
|
|
|
There are a number of failed test cases, see notes note at [end](#testing-2).
|
|
|
|
|
|
# Testing
|
|
|
|
|
|
The test script doqmtests.mpi has been used to test these builds on a TX2 system. Currently there are a number of failed tests (currently 44 from 240 tests) many of which are for minor numerical differences. Further details regarding this will be provided here shortly. |
|
|
The test script doqmtests.mpi has been used to test these builds on a TX2 system. Currently there are a number of failed tests (currently 44 from 240 tests) many of which are for minor numerical differences. Further details regarding this will be provided here shortly. |
|
|
\ No newline at end of file |