Task 38629049
| Name | cdk8_A20_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND9014_0 |
| Workunit | 31578600 |
| Created | 25 Apr 2026, 0:43:31 UTC |
| Sent | 25 Apr 2026, 0:43:35 UTC |
| Report deadline | 30 Apr 2026, 0:43:35 UTC |
| Received | 25 Apr 2026, 9:58:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652185 |
| Run time | 3 hours 6 min 34 sec |
| CPU time | 3 hours 4 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,756.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 939.92 MB |
| Peak swap size | 7.35 GB |
| Peak disk usage | 3.25 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:51:38 (26456): wrapper (7.9.26016): starting
08:51:38 (26456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
08:51:39 (26456): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:51:39 (26456): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
11:57:39 (26456): C:/Windows/system32/cmd.exe exited; CPU time 11092.968750
11:57:39 (26456): app exit status: 0x16
11:57:39 (26456): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 181342909 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x000002BA79A1FE40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x000002BA77E984C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835192} normal block at 0x000002BA77E98450, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000002BA77E983E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835150} normal block at 0x000002BA79A6C100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835139} normal block at 0x000002BA77EF0F20, 141 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) : {3835136} normal block at 0x000002BA77E91150, 8 bytes long.
Data: < äwº > 00 00 E4 77 BA 02 00 00
{3834539} normal block at 0x000002BA77EF0BE0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002BA77E91470, 8 bytes long.
Data: < å;xº > 80 E5 3B 78 BA 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BA77E824A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002BA77E83BB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{292} normal block at 0x000002BA77E95000, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: < œéwº > A0 9C E9 77 BA 02 00 00 00 00 00 00 00 00 00 00
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{288} normal block at 0x000002BA77E98B70, 16 bytes long.
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{287} normal block at 0x000002BA77E987D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002BA77E98EE0, 16 bytes long.
Data: <XÇçwº > 58 C7 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BA77E95060, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002BA77E99750, 16 bytes long.
Data: <0Ççwº > 30 C7 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BA77E99700, 16 bytes long.
Data: < Ççwº > 08 C7 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BA77E996B0, 16 bytes long.
Data: <àÆçwº > E0 C6 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BA77E98E90, 16 bytes long.
Data: <¸Æçwº > B8 C6 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BA77E99250, 16 bytes long.
Data: < Æçwº > 90 C6 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BA77E98F30, 16 bytes long.
Data: <hÆçwº > 68 C6 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BA77E944C0, 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 0x000002BA77E99660, 16 bytes long.
Data: <@Æçwº > 40 C6 E7 77 BA 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002BA77E7C640, 320 bytes long.
Data: <`–éwº ÀDéwº > 60 96 E9 77 BA 02 00 00 C0 44 E9 77 BA 02 00 00
{274} normal block at 0x000002BA77E98D00, 16 bytes long.
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{273} normal block at 0x000002BA77E98E40, 16 bytes long.
Data: < œéwº > 08 9C E9 77 BA 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002BA77E94FA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002BA77E99160, 16 bytes long.
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{270} normal block at 0x000002BA77E94460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002BA77E99110, 16 bytes long.
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{268} normal block at 0x000002BA77E99610, 16 bytes long.
Data: < ›éwº > 00 9B E9 77 BA 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002BA77E994D0, 16 bytes long.
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{266} normal block at 0x000002BA77E992F0, 16 bytes long.
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{265} normal block at 0x000002BA77E993E0, 16 bytes long.
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{264} normal block at 0x000002BA77E98B20, 16 bytes long.
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{262} normal block at 0x000002BA77E99520, 16 bytes long.
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{261} normal block at 0x000002BA77E98760, 40 bytes long.
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{260} normal block at 0x000002BA77E99480, 16 bytes long.
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{259} normal block at 0x000002BA77E99430, 16 bytes long.
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{258} normal block at 0x000002BA77E94D60, 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 0x000002BA77E99390, 16 bytes long.
Data: <ð éwº > F0 99 E9 77 BA 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002BA77E999F0, 992 bytes long.
Data: < “éwº `Méwº > 90 93 E9 77 BA 02 00 00 60 4D E9 77 BA 02 00 00
{92} normal block at 0x000002BA77E948E0, 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 0x000002BA77E90E80, 16 bytes long.
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{90} normal block at 0x000002BA77E7C310, 40 bytes long.
Data: < éwº àHéwº > 80 0E E9 77 BA 02 00 00 E0 48 E9 77 BA 02 00 00
{69} normal block at 0x000002BA77E90E30, 16 bytes long.
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{68} normal block at 0x000002BA77E914C0, 16 bytes long.
Data: <@é àö > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BA77E911A0, 16 bytes long.
Data: <øW àö > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BA77E90F70, 16 bytes long.
Data: <ØW àö > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BA77E90A70, 16 bytes long.
Data: <P àö > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BA77E90C50, 16 bytes long.
Data: <0 àö > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BA77E90A20, 16 bytes long.
Data: <à àö > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BA77E91650, 16 bytes long.
Data: < àö > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BA77E90F20, 16 bytes long.
Data: <p àö > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002BA77E91420, 16 bytes long.
Data: < À‹àö > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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