Task 38640571
| Name | cdk8_A24_A05_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND8356_0 |
| Workunit | 31587905 |
| Created | 1 May 2026, 16:53:40 UTC |
| Sent | 1 May 2026, 16:53:43 UTC |
| Report deadline | 6 May 2026, 16:53:43 UTC |
| Received | 1 May 2026, 20:05:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640732 |
| Run time | 1 hours 14 min 38 sec |
| CPU time | 1 hours 14 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 109,332.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 953.11 MB |
| Peak swap size | 13.64 GB |
| Peak disk usage | 3.22 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:51:07 (2572): wrapper (7.9.26016): starting
19:51:07 (2572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
19:51:08 (2572): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:51:08 (2572): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
21:03:06 (2572): C:/Windows/system32/cmd.exe exited; CPU time 4478.640625
21:03:06 (2572): app exit status: 0x16
21:03:06 (2572): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 67728143 bytes.
Dumping objects ->
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{3835177} normal block at 0x0000014A82005C00, 48 bytes long.
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{3835166} normal block at 0x0000014A820058F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835155} normal block at 0x0000014A82005B90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835144} normal block at 0x0000014A820059D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835113} normal block at 0x0000014A83D08C30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835100} normal block at 0x0000014A81FFDB70, 8 bytes long.
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Data: <@× ‚J > 40 D7 0D 82 4A 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014A81FF1A50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{292} normal block at 0x0000014A82001B90, 32 bytes long.
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{286} normal block at 0x0000014A820062D0, 16 bytes long.
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{282} normal block at 0x0000014A820061E0, 16 bytes long.
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{281} normal block at 0x0000014A82006690, 16 bytes long.
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{280} normal block at 0x0000014A82006410, 16 bytes long.
Data: <¸Æþ J > B8 C6 FE 81 4A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000014A820060F0, 16 bytes long.
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{278} normal block at 0x0000014A82006820, 16 bytes long.
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{277} normal block at 0x0000014A82001B30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000014A82006550, 16 bytes long.
Data: <@Æþ J > 40 C6 FE 81 4A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000014A81FEC640, 320 bytes long.
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{274} normal block at 0x0000014A82006A50, 16 bytes long.
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{272} normal block at 0x0000014A82001830, 32 bytes long.
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{271} normal block at 0x0000014A82006140, 16 bytes long.
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{265} normal block at 0x0000014A82006280, 16 bytes long.
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{264} normal block at 0x0000014A82005F60, 16 bytes long.
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{262} normal block at 0x0000014A82006050, 16 bytes long.
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{261} normal block at 0x0000014A82005960, 40 bytes long.
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{260} normal block at 0x0000014A82006C80, 16 bytes long.
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{259} normal block at 0x0000014A82006B90, 16 bytes long.
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{258} normal block at 0x0000014A820016B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000014A82005F10, 16 bytes long.
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{256} normal block at 0x0000014A82006D40, 992 bytes long.
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{92} normal block at 0x0000014A82000ED0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000014A81FFDF80, 16 bytes long.
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{90} normal block at 0x0000014A81FEC2A0, 40 bytes long.
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{67} normal block at 0x0000014A81FFDFD0, 16 bytes long.
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{66} normal block at 0x0000014A81FFE250, 16 bytes long.
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{65} normal block at 0x0000014A81FFE200, 16 bytes long.
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{64} normal block at 0x0000014A81FFDDF0, 16 bytes long.
Data: <0 ;µö > 30 04 3B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000014A81FFE390, 16 bytes long.
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{62} normal block at 0x0000014A81FFE520, 16 bytes long.
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{61} normal block at 0x0000014A81FFE0C0, 16 bytes long.
Data: <p ;µö > 70 04 3B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000014A81FFDBC0, 16 bytes long.
Data: < À9µö > 18 C0 39 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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