add step build file

docker-compose_1_module.yml

@@ -0,0 +1,34 @@
+version: '3.8'
+
+services:
+  gromacs:
+    build: 
+      context: .
+      dockerfile: Dockerfile.1.module
+    # env_file:
+    #   - .env
+    container_name: cuda_1
+    pull_policy: if_not_present
+    ulimits:
+      memlock:
+        soft: -1
+        hard: -1
+    restart: unless-stopped
+    image: hotwa/gromacs:module
+    # privileged: true
+    # cap_add:
+    #   - ALL
+    #   - CAP_SYS_PTRACE
+    # shm_size: '16gb'
+    environment:
+      - NVIDIA_VISIBLE_DEVICES=all
+      - NVIDIA_DRIVER_CAPABILITIES=compute,utility
+      - TMPDIR=/var/tmp
+    command: ["tail", "-f", "/dev/null"]
+    deploy:
+      resources:
+        reservations:
+          devices:
+            - driver: nvidia
+              count: all
+              capabilities: [gpu]