test: add kpar=2 to all PW tests for MPI-2 parallel validation

dyzheng · dyzheng · commit 617a0dd43b6c · 2026-04-20T23:27:35.000+08:00
- 17 tests: kpar=2 (nks &gt;= 2, parallel across 2 MPI ranks)
- 2 tests: kpar=1 (220/221 gamma-only, nks=1, cannot split)
- New script: run_mpi2.sh for MPI n=2 automated testing
- All 19/19 PASS, no crashes, all converged
diff --git a/tests/integrate/160_PW_DJ_PK_PU_SO/INPUT b/tests/integrate/160_PW_DJ_PK_PU_SO/INPUT
@@ -41,6 +41,7 @@ dft_plus_u    1
 orbital_corr    2 
 hubbard_u    5.0 
 onsite_radius   3.0
+kpar    2
 pseudo_dir	../../PP_ORB
 orbital_dir	../../PP_ORB
 
diff --git a/tests/integrate/220_PW_SPIN_S2_Z/INPUT b/tests/integrate/220_PW_SPIN_S2_Z/INPUT
@@ -16,5 +16,6 @@ mixing_beta    0.4
 ks_solver    dav_subspace
 symmetry    0
 
+kpar    1
 pseudo_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/221_PW_SPIN_S4_XYZ/INPUT b/tests/integrate/221_PW_SPIN_S4_XYZ/INPUT
@@ -16,5 +16,6 @@ mixing_beta    0.4
 ks_solver    dav_subspace
 symmetry    0
 
+kpar    1
 pseudo_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/222_PW_DFTU_S2_Z/INPUT b/tests/integrate/222_PW_DFTU_S2_Z/INPUT
@@ -23,7 +23,7 @@ orbital_corr    2
 hubbard_u    5.0
 onsite_radius   3.0
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
-
diff --git a/tests/integrate/223_PW_DFTU_S4_XY/INPUT b/tests/integrate/223_PW_DFTU_S4_XY/INPUT
@@ -23,7 +23,7 @@ orbital_corr    2
 hubbard_u    5.0
 onsite_radius   3.0
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
-
diff --git a/tests/integrate/224_PW_DFTU_S4_XY/INPUT b/tests/integrate/224_PW_DFTU_S4_XY/INPUT
@@ -22,7 +22,7 @@ orbital_corr    2
 hubbard_u    5.0
 onsite_radius   3.0
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
-
diff --git a/tests/integrate/225_PW_DFTU_S2_FeO/INPUT b/tests/integrate/225_PW_DFTU_S2_FeO/INPUT
@@ -23,7 +23,7 @@ orbital_corr    2
 hubbard_u    5.0
 onsite_radius   3.0
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
-
diff --git a/tests/integrate/250_PW_DS_S2_Z/INPUT b/tests/integrate/250_PW_DS_S2_Z/INPUT
@@ -26,6 +26,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/251_PW_DS_S4_XY/INPUT b/tests/integrate/251_PW_DS_S4_XY/INPUT
@@ -26,6 +26,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/252_PW_DS_S4_XYZ/INPUT b/tests/integrate/252_PW_DS_S4_XYZ/INPUT
@@ -26,6 +26,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/253_PW_DS_S4_Z/INPUT b/tests/integrate/253_PW_DS_S4_Z/INPUT
@@ -26,6 +26,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/254_PW_DS_S4_XY/INPUT b/tests/integrate/254_PW_DS_S4_XY/INPUT
@@ -26,6 +26,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 pw_seed 1
diff --git a/tests/integrate/255_PW_DS_S4_XYZ/INPUT b/tests/integrate/255_PW_DS_S4_XYZ/INPUT
@@ -27,6 +27,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
diff --git a/tests/integrate/260_PW_DFTU_DS_S2_Z/INPUT b/tests/integrate/260_PW_DFTU_DS_S2_Z/INPUT
@@ -33,6 +33,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
diff --git a/tests/integrate/261_PW_DFTU_DS_S4_XY/INPUT b/tests/integrate/261_PW_DFTU_DS_S4_XY/INPUT
@@ -33,8 +33,8 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
 pw_seed 1
-out_alllog 1
diff --git a/tests/integrate/262_PW_DFTU_DS_S4_XYZ/INPUT b/tests/integrate/262_PW_DFTU_DS_S4_XYZ/INPUT
@@ -33,6 +33,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
diff --git a/tests/integrate/263_PW_DFTU_DS_S4_Z/INPUT b/tests/integrate/263_PW_DFTU_DS_S4_Z/INPUT
@@ -32,6 +32,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
diff --git a/tests/integrate/264_PW_DFTU_DS_S4_XY/INPUT b/tests/integrate/264_PW_DFTU_DS_S4_XY/INPUT
@@ -32,6 +32,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
diff --git a/tests/integrate/265_PW_DFTU_DS_S4_XYZ/INPUT b/tests/integrate/265_PW_DFTU_DS_S4_XYZ/INPUT
@@ -32,6 +32,7 @@ alpha_trial    0.01
 sccut    3.0
 sc_scf_thr    1e-3
 
+kpar    2
 pseudo_dir    ../../PP_ORB
 orbital_dir    ../../PP_ORB
 
diff --git a/tests/integrate/run_mpi2.sh b/tests/integrate/run_mpi2.sh
@@ -0,0 +1,98 @@
+#!/bin/bash
+BINARY="/root/abacus-dftu-pw-port/build/abacus_2p"
+BASEDIR="/root/abacus-dftu-pw-port/tests/integrate"
+RESULTS="$BASEDIR/mpi2_results.tsv"
+
+echo -e "TEST\tBASIS\tDFTU\tDS\tNSPIN\tMAGDIR\tPORT_ETOT\tPORT_ITER\tPORT_STATUS\tTIME(s)" > "$RESULTS"
+
+run_test_mpi2() {
+    local dir=$1
+    local prefix=$2  # PORT
+
+    pushd "$dir" > /dev/null 2>&1
+    rm -rf OUT.autotest 2>/dev/null || true
+    mkdir -p OUT.autotest 2>/dev/null || true
+
+    export OMP_NUM_THREADS=1
+    local start_time=$(date +%s)
+    timeout 120 mpirun --allow-run-as-root -n 2 "$BINARY" > /dev/null 2>&1 || true
+    local end_time=$(date +%s)
+    local elapsed=$((end_time - start_time))
+
+    # Extract ETOT - support both formats
+    local etot=$(grep -rh "#TOTAL ENERGY" OUT.autotest/ 2>/dev/null | tail -1 | sed 's/.*#TOTAL ENERGY# //' | sed 's/ eV$//' | tr -d ' ')
+    if [ -z "$etot" ]; then
+        etot=$(grep -rh "!FINAL_ETOT_IS" OUT.autotest/ 2>/dev/null | tail -1 | sed 's/.*!FINAL_ETOT_IS //' | sed 's/ eV$//' | tr -d ' ')
+    fi
+
+    # Extract max iteration
+    local max_iter=0
+    for f in OUT.autotest/running_scf*; do
+        [ -f "$f" ] || continue
+        local n
+        n=$(grep -c "ELEC ITER" "$f" 2>/dev/null) || n=0
+        if [ "$n" -gt "$max_iter" ] 2>/dev/null; then max_iter=$n; fi
+    done
+
+    # Check convergence
+    if grep -rh "SCF IS CONVERGED" OUT.autotest/ > /dev/null 2>&1; then
+        local converged="YES"
+    else
+        local converged="NO"
+    fi
+
+    if [ -n "$etot" ] && [ "$etot" != "" ]; then
+        echo "${prefix}_ETOT=$etot ${prefix}_ITER=$max_iter ${prefix}_STATUS=PASS ${prefix}_CONVERGED=$converged ${prefix}_TIME=$elapsed"
+    else
+        echo "${prefix}_ETOT=NA ${prefix}_ITER=$max_iter ${prefix}_STATUS=FAIL ${prefix}_CONVERGED=$converged ${prefix}_TIME=$elapsed"
+    fi
+    popd > /dev/null 2>&1
+}
+
+# Get list of PW tests with kpar=2
+tests=($(ls -d "$BASEDIR"/[123]*_PW*/ 2>/dev/null | sort))
+total=${#tests[@]}
+echo "Running $total PW tests with MPI n=2, kpar=2..."
+echo ""
+
+pass=0
+fail=0
+
+for i in "${!tests[@]}"; do
+    dir="${tests[$i]}"
+    name=$(basename "$dir")
+
+    basis="PW"
+    dftu=$(echo "$name" | grep -q "DFTU" && echo "Y" || echo "N")
+    ds=$(echo "$name" | grep -q "_DS_" && echo "Y" || echo "N")
+    nspin=$(echo "$name" | grep -oP "S[0-9]+" | sed 's/S//')
+    magdir=$(echo "$name" | grep -oP "Z|XY|XYZ" || echo "NA")
+
+    port_out=$(run_test_mpi2 "$dir" "PORT")
+    eval "$port_out"
+
+    if [ "$PORT_STATUS" = "PASS" ]; then
+        ((pass++))
+    else
+        ((fail++))
+    fi
+
+    conv_mark=""
+    if [ "$PORT_CONVERGED" = "NO" ]; then
+        conv_mark=" ⚠️NOT_CONV"
+    fi
+
+    printf "[%3d/%3d] %-35s E=%-18s iter=%-3s time=%3ds%s\n" \
+        $((i+1)) $total "$name" "$PORT_ETOT" "$PORT_ITER" "$PORT_TIME" "$conv_mark"
+
+    echo -e "${name}\t${basis}\t${dftu}\t${ds}\t${nspin}\t${magdir}\t${PORT_ETOT}\t${PORT_ITER}\t${PORT_STATUS}\t${PORT_TIME}" >> "$RESULTS"
+done
+
+echo ""
+echo "========================================="
+echo "PASSED: $pass / $total"
+echo "FAILED: $fail / $total"
+echo "========================================="
+echo "Results saved to $RESULTS"
+echo ""
+cat "$RESULTS"
