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标题: 求助+replica-exchange umbrella sampling计算问题！ [打印本页]

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Author: hhhnano 时间: 2020-4-16 11:23
标题: 求助+replica-exchange umbrella sampling计算问题！
本帖最后由 hhhnano 于 2020-4-16 11:32 编辑

我按照论坛上提供的namd编译方法成功编译了多线程NAMD，16线程计算测试成功：
mpirun -np 16 ./namd2 ./apoa1/apoa1.namd

但是在进行NAMD官方提供的replica-exchangeumbrella sampling教程计算时出现了问题,特请教大家，非常感谢：

mkdir output; cd output

mkdir {0..15}; cd ..

$ mpirun -np 16 namd2 +replicas 16 job0.conf+stdout output/%d/job0.%d.log

Charm++> No provisioning argumentsspecified. Running with a single PE.

Use +auto-provision to fully subscribe resources or +p1 to silence thismessage.

Charm++: standalone mode (not using charmrun)

------- Partition 0 Processor 0 Exiting:Called CmiAbort ------

Reason: +partitions other than 1 is notallowed for multicore build

Charm++> Running in Multicore mode: 1threads (PEs)

[0] Stack Traceback:

[0:0]namd2 0x14fcc37

[0:1]namd2 0x516d93

[0:2] namd2 0x50c772

[0:3]libc.so.6 0x2afb01d1b505 __libc_start_main

[0:4]namd2 0x4118f5

Charm++> No provisioning argumentsspecified. Running with a single PE.

Use +auto-provision to fully subscribe resources or +p1 to silence thismessage.

Charm++: standalone mode (not using charmrun)

Charm++> Running in Multicore mode: 1threads (PEs)

------- Partition 0 Processor 0 Exiting:Called CmiAbort ------

Reason: +partitions other than 1 is notallowed for multicore build

[0] Stack Traceback:

[0:0]namd2 0x14fcc37

[0:1]namd2 0x516d93

[0:2]namd2 0x50c772

[0:3]libc.so.6 0x2b28394c7505 __libc_start_main

[0:4]namd2 0x4118f5

Charm++> No provisioning argumentsspecified. Running with a single PE.

Use +auto-provision to fully subscribe resources or +p1 to silence thismessage.

Charm++: standalone mode (not using charmrun)

Charm++> Running in Multicore mode: 1threads (PEs)

------- Partition 0 Processor 0 Exiting:Called CmiAbort ------

Reason: +partitions other than 1 is not allowedfor multicore build

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