Task 38621300
| Name | p38_A04_A29_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND3498_0 |
| Workunit | 31572187 |
| Created | 20 Apr 2026, 8:49:31 UTC |
| Sent | 20 Apr 2026, 8:49:37 UTC |
| Report deadline | 25 Apr 2026, 8:49:37 UTC |
| Received | 20 Apr 2026, 20:24:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 464557 |
| Run time | 4 min 5 sec |
| CPU time | 2 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,075.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 612.71 MB |
| Peak swap size | 3.67 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:19:27 (7400): wrapper (7.9.26016): starting
22:19:27 (7400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
22:19:28 (7400): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:19:28 (7400): 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:\BOINC\ProgramData\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:\BOINC\ProgramData\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:\BOINC\ProgramData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\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
22:22:27 (7400): C:/Windows/system32/cmd.exe exited; CPU time 158.937500
22:22:27 (7400): app exit status: 0x16
22:22:27 (7400): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 2127561 bytes.
Dumping objects ->
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{3835230} normal block at 0x0000021EFEC492C0, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835219} normal block at 0x0000021EFEC499C0, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{3835208} normal block at 0x0000021EFEC493A0, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835197} normal block at 0x0000021EFEC498E0, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835166} normal block at 0x0000021EFF3E4D30, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835155} normal block at 0x0000021EFECF2350, 160 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) : {3835152} normal block at 0x0000021EFEC1A3E0, 8 bytes long.
Data: < Pÿ > 00 00 50 FF 1E 02 00 00
{3834548} normal block at 0x0000021EFECF1D30, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x0000021EFEC1A0C0, 8 bytes long.
Data: <@éÏþ > 40 E9 CF FE 1E 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021EFEC249F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021EFEC0BC10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000021EFEC262F0, 16 bytes long.
Data: <ÈnÂþ > C8 6E C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021EFEC262A0, 16 bytes long.
Data: < nÂþ > A0 6E C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021EFEC1EF70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000021EFEC26930, 16 bytes long.
Data: <xnÂþ > 78 6E C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021EFEC261B0, 16 bytes long.
Data: <PnÂþ > 50 6E C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021EFEC26480, 16 bytes long.
Data: <(nÂþ > 28 6E C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021EFEC26160, 16 bytes long.
Data: < nÂþ > 00 6E C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021EFEC20740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000021EFEC26750, 16 bytes long.
Data: <ÈXÂþ > C8 58 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021EFEC1F210, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000021EFEC26200, 16 bytes long.
Data: < XÂþ > A0 58 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021EFEC26020, 16 bytes long.
Data: <xXÂþ > 78 58 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021EFEC25CB0, 16 bytes long.
Data: <PXÂþ > 50 58 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021EFEC26110, 16 bytes long.
Data: <(XÂþ > 28 58 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021EFEC25C60, 16 bytes long.
Data: < XÂþ > 00 58 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021EFEC25B70, 16 bytes long.
Data: <ØWÂþ > D8 57 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021EFEC1EE50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000021EFEC25DF0, 16 bytes long.
Data: <°WÂþ > B0 57 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021EFEC257B0, 320 bytes long.
Data: <ð]Âþ PîÁþ > F0 5D C2 FE 1E 02 00 00 50 EE C1 FE 1E 02 00 00
{271} normal block at 0x0000021EFEC26840, 16 bytes long.
Data: <àmÂþ > E0 6D C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021EFEC25DA0, 16 bytes long.
Data: <¸mÂþ > B8 6D C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021EFEC1EC70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000021EFEC265C0, 16 bytes long.
Data: < mÂþ > 90 6D C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021EFEC1EEB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000021EFEC25B20, 16 bytes long.
Data: <ØlÂþ > D8 6C C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021EFEC25F30, 16 bytes long.
Data: <°lÂþ > B0 6C C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021EFEC26250, 16 bytes long.
Data: < lÂþ > 88 6C C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021EFEC25AD0, 16 bytes long.
Data: <`lÂþ > 60 6C C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021EFEC25C10, 16 bytes long.
Data: <8lÂþ > 38 6C C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021EFEC267F0, 16 bytes long.
Data: < lÂþ > 10 6C C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021EFEC25A80, 16 bytes long.
Data: <À Âþ > C0 0A C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021EFEC20AC0, 40 bytes long.
Data: < ZÂþ 0M>ÿ > 80 5A C2 FE 1E 02 00 00 30 4D 3E FF 1E 02 00 00
{257} normal block at 0x0000021EFEC25FD0, 16 bytes long.
Data: <ðkÂþ > F0 6B C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021EFEC25EE0, 16 bytes long.
Data: <ÈkÂþ > C8 6B C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021EFEC1F3F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000021EFEC26070, 16 bytes long.
Data: < kÂþ > A0 6B C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000021EFEC26BA0, 992 bytes long.
Data: <p`Âþ ðóÁþ > 70 60 C2 FE 1E 02 00 00 F0 F3 C1 FE 1E 02 00 00
{89} normal block at 0x0000021EFEC1F2D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000021EFEC1A020, 16 bytes long.
Data: <Ð Âþ > D0 06 C2 FE 1E 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000021EFEC206D0, 40 bytes long.
Data: <  Áþ ÐòÁþ > 20 A0 C1 FE 1E 02 00 00 D0 F2 C1 FE 1E 02 00 00
{66} normal block at 0x0000021EFEC1A340, 16 bytes long.
Data: < ê´ž÷ > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021EFEC1A070, 16 bytes long.
Data: <@é´ž÷ > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021EFEC198A0, 16 bytes long.
Data: <øW±ž÷ > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021EFEC1A250, 16 bytes long.
Data: <ØW±ž÷ > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021EFEC19F80, 16 bytes long.
Data: <P ±ž÷ > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021EFEC1A1B0, 16 bytes long.
Data: <0 ±ž÷ > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021EFEC1A160, 16 bytes long.
Data: <à ±ž÷ > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021EFEC19EE0, 16 bytes long.
Data: < ±ž÷ > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000021EFEC198F0, 16 bytes long.
Data: <p ±ž÷ > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000021EFEC19E40, 16 bytes long.
Data: < À¯ž÷ > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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