Task 38643129
| Name | shp2_A22_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_0 |
| Workunit | 31589744 |
| Created | 7 May 2026, 10:47:26 UTC |
| Sent | 7 May 2026, 10:47:44 UTC |
| Report deadline | 12 May 2026, 10:47:44 UTC |
| Received | 7 May 2026, 12:29:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651032 |
| Run time | 1 hours 38 min 30 sec |
| CPU time | 1 hours 16 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,506.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 736.71 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:49:50 (7508): wrapper (7.9.26016): starting
12:49:50 (7508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
12:49:54 (7508): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:49:54 (7508): 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 'D:\BOINC\slots\11\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 'D:\BOINC\slots\11\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 "D:\BOINC\slots\11\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\11\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\11\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
14:27:20 (7508): C:/Windows/system32/cmd.exe exited; CPU time 4569.890625
14:27:20 (7508): app exit status: 0x16
14:27:20 (7508): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 87043329 bytes.
Dumping objects ->
{3835540} normal block at 0x0000015E6CFE7430, 48 bytes long.
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{3835529} normal block at 0x0000015E6ECB8C30, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835518} normal block at 0x0000015E6ECB8B10, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835507} normal block at 0x0000015E6ECB8DB0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835496} normal block at 0x0000015E6ECB8870, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835465} normal block at 0x0000015E6CFE7820, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835454} normal block at 0x0000015E6D03EC80, 140 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) : {3835451} normal block at 0x0000015E6CFDC560, 8 bytes long.
Data: < ÷l^ > 00 00 F7 6C 5E 01 00 00
{3834708} normal block at 0x0000015E6D03EEF0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833973} normal block at 0x0000015E6CFDB7F0, 8 bytes long.
Data: < æ m^ > 10 E6 0B 6D 5E 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000015E6CFE2680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000015E6CFD7A80, 80 bytes long.
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{300} normal block at 0x0000015E6CFDF8E0, 32 bytes long.
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{298} normal block at 0x0000015E6CFE6C80, 16 bytes long.
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{297} normal block at 0x0000015E6CFE6AA0, 16 bytes long.
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{296} normal block at 0x0000015E6CFE6A00, 16 bytes long.
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{295} normal block at 0x0000015E6CFE75F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000015E6CFE69B0, 16 bytes long.
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{293} normal block at 0x0000015E6CFDFC40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000015E6CFE6910, 16 bytes long.
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{290} normal block at 0x0000015E6CFE6500, 16 bytes long.
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{289} normal block at 0x0000015E6CFE6D20, 16 bytes long.
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{288} normal block at 0x0000015E6CFE60F0, 16 bytes long.
Data: <(ûül^ > 28 FB FC 6C 5E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000015E6CFE68C0, 16 bytes long.
Data: < ûül^ > 00 FB FC 6C 5E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000015E6CFE5E70, 16 bytes long.
Data: <Øúül^ > D8 FA FC 6C 5E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015E6CFDFD00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000015E6CFE6050, 16 bytes long.
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{283} normal block at 0x0000015E6CFCFAB0, 320 bytes long.
Data: <P`þl^ ýýl^ > 50 60 FE 6C 5E 01 00 00 00 FD FD 6C 5E 01 00 00
{282} normal block at 0x0000015E6CFE6AF0, 16 bytes long.
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{281} normal block at 0x0000015E6CFE5F10, 16 bytes long.
Data: <¨oþl^ > A8 6F FE 6C 5E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015E6CFDF2E0, 32 bytes long.
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{278} normal block at 0x0000015E6CFDF760, 32 bytes long.
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{277} normal block at 0x0000015E6CFE60A0, 16 bytes long.
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{276} normal block at 0x0000015E6CFE5DD0, 16 bytes long.
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{273} normal block at 0x0000015E6CFE6320, 16 bytes long.
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{272} normal block at 0x0000015E6CFE61E0, 16 bytes long.
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{270} normal block at 0x0000015E6CFE6190, 16 bytes long.
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{269} normal block at 0x0000015E6CFDAD40, 40 bytes long.
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{268} normal block at 0x0000015E6CFE6A50, 16 bytes long.
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{267} normal block at 0x0000015E6CFE67D0, 16 bytes long.
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{266} normal block at 0x0000015E6CFDF700, 32 bytes long.
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{100} normal block at 0x0000015E6CFDF5E0, 32 bytes long.
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{99} normal block at 0x0000015E6CFDBA70, 16 bytes long.
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{98} normal block at 0x0000015E6CFCCA40, 40 bytes long.
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{77} normal block at 0x0000015E6CFDC4C0, 16 bytes long.
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{76} normal block at 0x0000015E6CFDB840, 16 bytes long.
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{75} normal block at 0x0000015E6CFDC330, 16 bytes long.
Data: <øW!:ö > F8 57 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000015E6CFDC470, 16 bytes long.
Data: <ØW!:ö > D8 57 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000015E6CFDC240, 16 bytes long.
Data: <P !:ö > 50 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000015E6CFDBCA0, 16 bytes long.
Data: <0 !:ö > 30 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000015E6CFDC5B0, 16 bytes long.
Data: <à !:ö > E0 02 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000015E6CFDB9D0, 16 bytes long.
Data: < !:ö > 10 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000015E6CFDBF20, 16 bytes long.
Data: <p !:ö > 70 04 21 3A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000015E6CFDC290, 16 bytes long.
Data: < À :ö > 18 C0 1F 3A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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