Commit 679e84ab authored by Marco Govoni's avatar Marco Govoni
Browse files

Solved problem with Makefile

parent 921f153a
...@@ -4,9 +4,9 @@ testdirs:= test001 test002 test003 test003 ...@@ -4,9 +4,9 @@ testdirs:= test001 test002 test003 test003
default: title all default: title all
all: all:
for d in $(testdirs); do (cd $$d; $(MAKE)); done for d in $(testdirs); do cd $$d; $(MAKE); [[ $$? != 0 ]] && exit -1; echo 'done'; cd ..; done
clean: clean:
for d in $(testdirs); do (cd $$d; $(MAKE) clean); done for d in $(testdirs); do cd $$d; $(MAKE) clean; cd ..; done
title : title :
@echo " " @echo " "
......
...@@ -2,25 +2,25 @@ ...@@ -2,25 +2,25 @@
# Parallel execution knobs # Parallel execution knobs
# #
NP = 2 # Number of MPI processes export NP=2 # Number of MPI processes
NI = 1 # NUmber of images export NI=1 # NUmber of images
NT = 1 # Number of OPENMP threads export NT=1 # Number of OPENMP threads
# #
# Commands needed by the scripts # Commands needed by the scripts
# #
# Directory where the executables (*.x) are located # Directory where the executables (*.x) are located
BINDIR = ../../../bin export BINDIR = ../../../bin
# How to run in a parallel executable with MPI # How to run in a parallel executable with MPI
PARA_PREFIX = mpirun -np ${NP} --allow-run-as-root export PARA_PREFIX = mpirun -np ${NP} --allow-run-as-root
# How to download files # How to download files
WGET = wget -N -q export WGET=wget -N -q
###### DO NOT TOUCH BELOW ###### ###### DO NOT TOUCH BELOW ######
NIMAGE = ${NI} export NIMAGE = ${NI}
OMP_NUM_THREADS = ${NT} export OMP_NUM_THREADS = ${NT}
...@@ -7,15 +7,15 @@ default: title all ...@@ -7,15 +7,15 @@ default: title all
all: prepare_inputs run all: prepare_inputs run
prepare_inputs: prepare_inputs:
-bash prepare_inputs.sh bash prepare_inputs.sh
run: run:
- ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out
- tail -5 pw.out tail -5 pw.out
- ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out
- tail -5 wstat.out tail -5 wstat.out
- ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out
- tail -5 wfreq.out tail -5 wfreq.out
clean: clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null - /bin/rm -rf *out *in *upf *save >& /dev/null
......
...@@ -7,15 +7,15 @@ default: title all ...@@ -7,15 +7,15 @@ default: title all
all: prepare_inputs run all: prepare_inputs run
prepare_inputs: prepare_inputs:
-bash prepare_inputs.sh bash prepare_inputs.sh
run: run:
- ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out
- tail -5 pw.out tail -5 pw.out
- ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out
- tail -5 wstat.out tail -5 wstat.out
- ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out
- tail -5 wfreq.out tail -5 wfreq.out
clean: clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null - /bin/rm -rf *out *in *upf *save >& /dev/null
......
...@@ -7,15 +7,15 @@ default: title all ...@@ -7,15 +7,15 @@ default: title all
all: prepare_inputs run all: prepare_inputs run
prepare_inputs: prepare_inputs:
-bash prepare_inputs.sh bash prepare_inputs.sh
run: run:
- ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out
- tail -5 pw.out tail -5 pw.out
- ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out
- tail -5 wstat.out tail -5 wstat.out
- ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out
- tail -5 wfreq.out tail -5 wfreq.out
clean: clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null - /bin/rm -rf *out *in *upf *save >& /dev/null
......
...@@ -21,6 +21,7 @@ nspin = 2 ...@@ -21,6 +21,7 @@ nspin = 2
ecutwfc = 25.0 ecutwfc = 25.0
nbnd = 10 nbnd = 10
assume_isolated ='mp' assume_isolated ='mp'
tot_magnetization = 0.
/ /
&electrons &electrons
diago_full_acc = .TRUE. diago_full_acc = .TRUE.
......
...@@ -7,15 +7,15 @@ default: title all ...@@ -7,15 +7,15 @@ default: title all
all: prepare_inputs run all: prepare_inputs run
prepare_inputs: prepare_inputs:
-bash prepare_inputs.sh bash prepare_inputs.sh
run: run:
- ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out ${PARA_PREFIX} ${BINDIR}/pw.x -i pw.in > pw.out
- tail -5 pw.out tail -5 pw.out
- ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out ${PARA_PREFIX} ${BINDIR}/wstat.x -nimage ${NIMAGE} -i wstat.in > wstat.out
- tail -5 wstat.out tail -5 wstat.out
- ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out ${PARA_PREFIX} ${BINDIR}/wfreq.x -nimage ${NIMAGE} -i wfreq.in > wfreq.out
- tail -5 wfreq.out tail -5 wfreq.out
clean: clean:
- /bin/rm -rf *out *in *upf *save >& /dev/null - /bin/rm -rf *out *in *upf *save >& /dev/null
......
...@@ -29,7 +29,7 @@ ATOMIC_POSITIONS (crystal) ...@@ -29,7 +29,7 @@ ATOMIC_POSITIONS (crystal)
Si 0.0000 0.0000 0.0000 Si 0.0000 0.0000 0.0000
Si 0.2500 0.2500 0.2500 Si 0.2500 0.2500 0.2500
K_POINTS (automatic) K_POINTS (automatic)
2 2 2 0 0 0 1 1 2 0 0 0
EOF EOF
......
2 total processes failed to start
2 total processes failed to start
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