Task 38602254
| Name | p38_A22_A17_r0_2-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND2128_0 |
| Workunit | 31556693 |
| Created | 9 Apr 2026, 23:28:14 UTC |
| Sent | 9 Apr 2026, 23:28:21 UTC |
| Report deadline | 14 Apr 2026, 23:28:21 UTC |
| Received | 10 Apr 2026, 3:26:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 556595 |
| Run time | 12 min 8 sec |
| CPU time | 11 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,921.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.08 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:12:42 (74948): wrapper (7.9.26016): starting
22:12:42 (74948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
22:12:43 (74948): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:12:43 (74948): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
22:24:20 (74948): C:/Windows/system32/cmd.exe exited; CPU time 692.953125
22:24:20 (74948): app exit status: 0x16
22:24:20 (74948): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 13382397 bytes.
Dumping objects ->
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{3835516} normal block at 0x00000205EF8A5580, 48 bytes long.
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{3835505} normal block at 0x00000205EF8A53C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835494} normal block at 0x00000205EF8A5270, 48 bytes long.
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835452} normal block at 0x00000205F166FA50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835449} normal block at 0x00000205EF89DA70, 8 bytes long.
Data: < „ï > 00 00 84 EF 05 02 00 00
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Data: <ðé—ï > F0 E9 97 EF 05 02 00 00
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{280} normal block at 0x00000205EF8A5660, 48 bytes long.
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{277} normal block at 0x00000205EF8A68B0, 16 bytes long.
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Data: < YŠï > 10 59 8A EF 05 02 00 00 00 00 00 00 00 00 00 00
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Data: <ÀXŠï > C0 58 8A EF 05 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000205EF8A5DC0, 16 bytes long.
Data: < XŠï > 98 58 8A EF 05 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000205EF8A12E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x00000205EF8A5C30, 16 bytes long.
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
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{254} normal block at 0x00000205EF8A5430, 40 bytes long.
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{249} normal block at 0x00000205EF8A6AB0, 992 bytes long.
Data: < cŠï ` Šï > 10 63 8A EF 05 02 00 00 60 14 8A EF 05 02 00 00
{85} normal block at 0x00000205EF8A11C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x00000205EF89E4C0, 16 bytes long.
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Data: < ê„ ö > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000205EF89DCF0, 16 bytes long.
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{60} normal block at 0x00000205EF89DCA0, 16 bytes long.
Data: <øW ö > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000205EF89DBB0, 16 bytes long.
Data: <ØW ö > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000205EF89E290, 16 bytes long.
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{57} normal block at 0x00000205EF89D8E0, 16 bytes long.
Data: <0 ö > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000205EF89D6B0, 16 bytes long.
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{55} normal block at 0x00000205EF89DB60, 16 bytes long.
Data: < ö > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000205EF89DE30, 16 bytes long.
Data: <p ö > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000205EF89E420, 16 bytes long.
Data: < À ö > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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