tasks/task_059_alanine_dipeptide_md/task.toml

schema_version = "1.1"

[task]
name = "apodex-ai/task-059-alanine-dipeptide-md"
description = "丙氨酸二肽在水溶液中的分子动力学模拟（能量最小化 → 300 K 恒温动力学 → RMSD 与能量/压力曲线分析）"
authors = [{ name = "Apodex AI & GADE Union" }]
keywords = []

[metadata]
frontierchallenge_task_id = "task_059_alanine_dipeptide_md"
difficulty = "medium"
category = "仿真建模 / 计算流程执行（分子动力学模拟）+ 结果后处理与作图。\n工作类别：搭建溶剂化体系 → 能量最小化 → 恒温 MD → 用轨迹计算结构指标（RMSD）并绘制能量/压力随时间变化曲线 → 汇报。"

[agent]
user = "mambauser"
timeout_sec = 3600.0
network_mode = "public"

[verifier]
timeout_sec = 300.0

[verifier.env]
JUDGE_API_KEY = "${JUDGE_API_KEY}"
JUDGE_API_ENDPOINT = "${JUDGE_API_ENDPOINT}"
JUDGE_MODEL = "gpt-5.6-sol"
JUDGE_REASONING_EFFORT = "high"
JUDGE_REPEATS = "3"

[environment]
network_mode = "public"
build_timeout_sec = 3600.0
cpus = 2
memory_mb = 4096
storage_mb = 2048
gpus = 0

# LOCAL_SMOKE_ONLY: agent network changed to public because macOS Docker cannot enforce Harbor allowlists.