add resp compute

docker-compose_resp.yml

@@ -0,0 +1,28 @@
+version: '3.7'
+services:
+  orca_service:
+    image: hotwa/orca:resp
+    container_name: orca_resp
+    privileged: true
+    cap_add:
+      - ALL
+      - CAP_SYS_PTRACE
+    shm_size: "32gb"
+    ulimits:
+      memlock:
+        soft: -1  # -1 代表没有限制
+        hard: -1  # -1 代表没有限制
+      stack:
+        soft: -1  # -1 代表没有限制
+        hard: -1  # -1 代表没有限制
+    environment:
+      - OMP_STACKSIZE=1000M
+      - ORCA=/root/orca_6_0_0_shared_openmpi416_avx2/orca
+      - ORCA_2MKL=/root/orca_6_0_0_shared_openmpi416_avx2/orca_2mkl
+      - NPROCS=10
+      - MAXCORE=1000
+    volumes:
+      - ./script:/root/script
+    ports:
+      - "54211:22"  # SSH 服务端口映射
+    command: ["/usr/sbin/sshd", "-D"]