change the Autotest.sh with the case of 104_PW_NC_magnetic to run wit…

…h OMP_NUM_THREADS=1, to get Stable value.
Zhuxuegang2022 · Jan 9, 2024 · 025ecde · 025ecde
1 parent fa03cac
commit 025ecde
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diff --git a/tests/integrate/104_PW_NC_magnetic/result.ref b/tests/integrate/104_PW_NC_magnetic/result.ref
@@ -1,6 +1,6 @@
-etotref -5866.197119619808
-etotperatomref -2933.0985598099
+etotref -5866.197297574256
+etotperatomref -2933.0986487871
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 1
-totaltimeref 3.84
+totaltimeref 4.97
diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh
@@ -148,7 +148,6 @@ check_out(){
                     calculation=`grep calculation INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
                     running_path=`echo "OUT.autotest/running_$calculation"".log"`
                     cat $running_path
-                    '\n'
                 fi
                 if [ $(echo "sqrt($deviation*$deviation) < $fatal_threshold"|bc) = 0 ]; then
                     let fatal++
@@ -201,6 +200,8 @@ for dir in $testdir; do
     time {
         if [ "$case" = "282_NO_RPA" -o "$dir" = "102_PW_BPCG" ]; then
             mpirun -np 1 $abacus > log.txt
+        elif [ "$case" = "104_PW_NC_magnetic" ]; then
+            OMP_NUM_THREADS=1    mpirun -np $np $abacus > log.txt
         else
             mpirun -np $np $abacus > log.txt
         fi