Task 38625622
| Name | cdk8_A07_A15_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3125_3 |
| Workunit | 31575191 |
| Created | 23 Apr 2026, 21:05:12 UTC |
| Sent | 23 Apr 2026, 21:05:13 UTC |
| Report deadline | 28 Apr 2026, 21:05:13 UTC |
| Received | 23 Apr 2026, 22:39:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629236 |
| Run time | 3 min 1 sec |
| CPU time | 2 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 753.95 MB |
| Peak swap size | 5.54 GB |
| Peak disk usage | 1.52 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>
00:35:31 (36268): wrapper (7.9.26016): starting
00:35:31 (36268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
00:35:34 (36268): Library/usr/bin/tar.exe exited; CPU time 0.062500
00:35:34 (36268): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
00:38:17 (36268): C:/Windows/system32/cmd.exe exited; CPU time 143.109375
00:38:17 (36268): app exit status: 0x16
00:38:17 (36268): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 2603254 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
{3835268} normal block at 0x0000015C81EA0C30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x0000015C81EA0AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835246} normal block at 0x0000015C81EA0A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x0000015C81EA1020, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835204} normal block at 0x0000015C81F93430, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x0000015C81FABF90, 85 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) : {3835190} normal block at 0x0000015C804B7660, 8 bytes long.
Data: < D \ > 00 00 44 80 5C 01 00 00
{3834561} normal block at 0x0000015C81FACF30, 85 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 0x0000015C804B7930, 8 bytes long.
Data: <0$ÿ \ > 30 24 FF 81 5C 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000015C804C34E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000015C804AB0D0, 80 bytes long.
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Data: < WL \ > 88 57 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
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Data: <`WL \ > 60 57 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000015C804BDAA0, 32 bytes long.
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{288} normal block at 0x0000015C804C45C0, 16 bytes long.
Data: <8WL \ > 38 57 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
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Data: < WL \ > 10 57 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000015C804C5150, 16 bytes long.
Data: <èVL \ > E8 56 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015C804C5060, 16 bytes long.
Data: <ÀVL \ > C0 56 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000015C804BC950, 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 0x0000015C804C4ED0, 16 bytes long.
Data: < ]J \ > 98 5D 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000015C804BDFE0, 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 0x0000015C804C5100, 16 bytes long.
Data: <p]J \ > 70 5D 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000015C804C4A70, 16 bytes long.
Data: <H]J \ > 48 5D 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015C804C4E30, 16 bytes long.
Data: < ]J \ > 20 5D 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000015C804C4570, 16 bytes long.
Data: <ø\J \ > F8 5C 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015C804C4A20, 16 bytes long.
Data: <Ð\J \ > D0 5C 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015C804C4D90, 16 bytes long.
Data: <¨\J \ > A8 5C 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000015C804BDF20, 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 0x0000015C804C49D0, 16 bytes long.
Data: < \J \ > 80 5C 4A 80 5C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000015C804A5C80, 320 bytes long.
Data: <ÐIL \ ßK \ > D0 49 4C 80 5C 01 00 00 20 DF 4B 80 5C 01 00 00
{271} normal block at 0x0000015C804C4980, 16 bytes long.
Data: < VL \ > A0 56 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015C804C4C50, 16 bytes long.
Data: <xVL \ > 78 56 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000015C804BE2E0, 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 0x0000015C804C4D40, 16 bytes long.
Data: <PVL \ > 50 56 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000015C804BE6A0, 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 0x0000015C804C51A0, 16 bytes long.
Data: < UL \ > 98 55 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015C804C4CF0, 16 bytes long.
Data: <pUL \ > 70 55 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015C804C48E0, 16 bytes long.
Data: <HUL \ > 48 55 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000015C804C4430, 16 bytes long.
Data: < UL \ > 20 55 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015C804C4390, 16 bytes long.
Data: <øTL \ > F8 54 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000015C804C4CA0, 16 bytes long.
Data: <ÐTL \ > D0 54 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000015C804C4C00, 16 bytes long.
Data: <°ÆK \ > B0 C6 4B 80 5C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000015C804BC6B0, 40 bytes long.
Data: < LL \ 04ù \ > 00 4C 4C 80 5C 01 00 00 30 34 F9 81 5C 01 00 00
{257} normal block at 0x0000015C804C50B0, 16 bytes long.
Data: <°TL \ > B0 54 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000015C804C4BB0, 16 bytes long.
Data: < TL \ > 88 54 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000015C804BDE00, 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 0x0000015C804C5010, 16 bytes long.
Data: <`TL \ > 60 54 4C 80 5C 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000015C804C5460, 992 bytes long.
Data: < PL \ ÞK \ > 10 50 4C 80 5C 01 00 00 00 DE 4B 80 5C 01 00 00
{89} normal block at 0x0000015C804BD9E0, 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 0x0000015C804B7890, 16 bytes long.
Data: < ÈK \ > 00 C8 4B 80 5C 01 00 00 00 00 00 00 00 00 00 00
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{65} normal block at 0x0000015C804B8470, 16 bytes long.
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{64} normal block at 0x0000015C804B8420, 16 bytes long.
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{63} normal block at 0x0000015C804B8240, 16 bytes long.
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{62} normal block at 0x0000015C804B7A20, 16 bytes long.
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{61} normal block at 0x0000015C804B7840, 16 bytes long.
Data: <0 èö > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000015C804B81F0, 16 bytes long.
Data: <à èö > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000015C804B8380, 16 bytes long.
Data: < èö > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000015C804B7F20, 16 bytes long.
Data: <p èö > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000015C804B8330, 16 bytes long.
Data: < À èö > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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