Task 38637681
| Name | cdk8_A20_A26_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND3961_4 |
| Workunit | 31577326 |
| Created | 29 Apr 2026, 19:19:34 UTC |
| Sent | 29 Apr 2026, 19:19:35 UTC |
| Report deadline | 4 May 2026, 19:19:35 UTC |
| Received | 1 May 2026, 6:20:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 591716 |
| Run time | 1 hours 54 min 49 sec |
| CPU time | 1 hours 28 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,132.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 996.02 MB |
| Peak swap size | 12.02 GB |
| Peak disk usage | 2.82 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>
06:09:09 (20588): wrapper (7.9.26016): starting
06:09:09 (20588): 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
06:09:29 (20588): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:09:29 (20588): 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\005\slots\4\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\005\slots\4\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\005\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\4\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
08:19:49 (20588): C:/Windows/system32/cmd.exe exited; CPU time 5309.718750
08:19:49 (20588): app exit status: 0x16
08:19:49 (20588): 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: 167601497 bytes.
Dumping objects ->
{3835218} normal block at 0x0000029AD7E314F0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835207} normal block at 0x0000029AD7F85C30, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835196} normal block at 0x0000029AD7F86EF0, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{3835185} normal block at 0x0000029AD7F86E90, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835174} normal block at 0x0000029AD7F863B0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835143} normal block at 0x0000029AD7E30AE0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835132} normal block at 0x0000029AD7E74340, 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) : {3835128} normal block at 0x0000029AD63181D0, 8 bytes long.
Data: < &Öš > 00 00 26 D6 9A 02 00 00
{3834530} normal block at 0x0000029AD7E74410, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000029AD6318680, 8 bytes long.
Data: <°¹øך > B0 B9 F8 D7 9A 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029AD6322EE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029AD631E0C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000029AD63244C0, 16 bytes long.
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{289} normal block at 0x0000029AD63241A0, 16 bytes long.
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{288} normal block at 0x0000029AD631F070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000029AD6324150, 16 bytes long.
Data: < R2Öš > 08 52 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029AD6324380, 16 bytes long.
Data: <àQ2Öš > E0 51 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029AD6324100, 16 bytes long.
Data: <¸Q2Öš > B8 51 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029AD6324D80, 16 bytes long.
Data: < Q2Öš > 90 51 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029AD631D5F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000029AD6324CE0, 16 bytes long.
Data: < Ø0Öš > 88 D8 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029AD631ED10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000029AD63247E0, 16 bytes long.
Data: <`Ø0Öš > 60 D8 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029AD6324E70, 16 bytes long.
Data: <8Ø0Öš > 38 D8 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029AD6324420, 16 bytes long.
Data: < Ø0Öš > 10 D8 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029AD6324DD0, 16 bytes long.
Data: <è×0Öš > E8 D7 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029AD6324470, 16 bytes long.
Data: <À×0Öš > C0 D7 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029AD6324C90, 16 bytes long.
Data: < ×0Öš > 98 D7 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029AD631E7D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000029AD6324330, 16 bytes long.
Data: <p×0Öš > 70 D7 30 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029AD630D770, 320 bytes long.
Data: <0C2Öš Ðç1Öš > 30 43 32 D6 9A 02 00 00 D0 E7 31 D6 9A 02 00 00
{270} normal block at 0x0000029AD6324E20, 16 bytes long.
Data: <pQ2Öš > 70 51 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029AD6324970, 16 bytes long.
Data: <HQ2Öš > 48 51 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029AD631ECB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000029AD6323F70, 16 bytes long.
Data: < Q2Öš > 20 51 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029AD631E950, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000029AD6323FC0, 16 bytes long.
Data: <hP2Öš > 68 50 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029AD6324240, 16 bytes long.
Data: <@P2Öš > 40 50 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029AD6324B50, 16 bytes long.
Data: < P2Öš > 18 50 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029AD63241F0, 16 bytes long.
Data: <ðO2Öš > F0 4F 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029AD6324290, 16 bytes long.
Data: <ÈO2Öš > C8 4F 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029AD6324060, 16 bytes long.
Data: < O2Öš > A0 4F 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029AD6324740, 16 bytes long.
Data: < Ô1Öš > A0 D4 31 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029AD631D4A0, 40 bytes long.
Data: <@G2Öš à ãך > 40 47 32 D6 9A 02 00 00 E0 0A E3 D7 9A 02 00 00
{256} normal block at 0x0000029AD6324920, 16 bytes long.
Data: < O2Öš > 80 4F 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000029AD6324790, 16 bytes long.
Data: <XO2Öš > 58 4F 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000029AD631E6B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000029AD6324AB0, 16 bytes long.
Data: <0O2Öš > 30 4F 32 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000029AD6324F30, 992 bytes long.
Data: <°J2Öš °æ1Öš > B0 4A 32 D6 9A 02 00 00 B0 E6 31 D6 9A 02 00 00
{88} normal block at 0x0000029AD631EC50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000029AD6319030, 16 bytes long.
Data: < Ò1Öš > 00 D2 31 D6 9A 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000029AD631D200, 40 bytes long.
Data: <0 1Öš Pì1Öš > 30 90 31 D6 9A 02 00 00 50 EC 31 D6 9A 02 00 00
{65} normal block at 0x0000029AD6318400, 16 bytes long.
Data: < ê;ö > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029AD6318D60, 16 bytes long.
Data: <@é;ö > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029AD6318AE0, 16 bytes long.
Data: <øWʾö > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029AD6318C20, 16 bytes long.
Data: <ØWʾö > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029AD6318C70, 16 bytes long.
Data: <P ʾö > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029AD6319120, 16 bytes long.
Data: <0 ʾö > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029AD6318770, 16 bytes long.
Data: <à ʾö > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029AD6318900, 16 bytes long.
Data: < ʾö > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029AD6318590, 16 bytes long.
Data: <p ʾö > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029AD6318220, 16 bytes long.
Data: < ÀȾö > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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