Task 38642026
| Name | cdk8_A16_A31_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2003_8 |
| Workunit | 31577306 |
| Created | 4 May 2026, 3:41:11 UTC |
| Sent | 4 May 2026, 3:41:22 UTC |
| Report deadline | 9 May 2026, 3:41:22 UTC |
| Received | 4 May 2026, 4:43:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 332854 |
| Run time | 48 min 59 sec |
| CPU time | 47 min 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,077.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.91 MB |
| Peak swap size | 2.54 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:48:31 (21108): wrapper (7.9.26016): starting
00:48:31 (21108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
00:48:33 (21108): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:48:33 (21108): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
01:42:13 (21108): C:/Windows/system32/cmd.exe exited; CPU time 2862.296875
01:42:13 (21108): app exit status: 0x16
01:42:13 (21108): 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: 67309877 bytes.
Dumping objects ->
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{3835192} normal block at 0x0000023E002B6320, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x0000023E002B6390, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x0000023E002B64E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x0000023E002B5F30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x0000023E01E5B4C0, 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) : {3835115} normal block at 0x0000023E00287F80, 8 bytes long.
Data: < Ä > > 00 00 C4 01 3E 02 00 00
{3833949} normal block at 0x0000023E002877B0, 8 bytes long.
Data: < së > > 00 73 EB 01 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023E002913B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x0000023E00293430, 16 bytes long.
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{288} normal block at 0x0000023E0028DE00, 32 bytes long.
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{287} normal block at 0x0000023E002933E0, 16 bytes long.
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Data: <x;) > > 78 3B 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023E00293390, 16 bytes long.
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{283} normal block at 0x0000023E0028C610, 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 0x0000023E00292A30, 16 bytes long.
Data: < Û( > > 08 DB 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023E0028E520, 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 0x0000023E002927B0, 16 bytes long.
Data: <àÚ( > > E0 DA 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023E002926C0, 16 bytes long.
Data: <¸Ú( > > B8 DA 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023E00292B20, 16 bytes long.
Data: < Ú( > > 90 DA 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023E00292710, 16 bytes long.
Data: <hÚ( > > 68 DA 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023E00292580, 16 bytes long.
Data: <@Ú( > > 40 DA 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023E00292DA0, 16 bytes long.
Data: < Ú( > > 18 DA 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023E0028DC20, 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 0x0000023E00292D50, 16 bytes long.
Data: <ðÙ( > > F0 D9 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023E0028D9F0, 320 bytes long.
Data: <P-) > Ü( > > 50 2D 29 00 3E 02 00 00 20 DC 28 00 3E 02 00 00
{270} normal block at 0x0000023E002929E0, 16 bytes long.
Data: <0;) > > 30 3B 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023E00293020, 16 bytes long.
Data: < ;) > > 08 3B 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023E0028E460, 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 0x0000023E00292C10, 16 bytes long.
Data: <à:) > > E0 3A 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023E0028E580, 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 0x0000023E002928A0, 16 bytes long.
Data: <(:) > > 28 3A 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023E00292670, 16 bytes long.
Data: < :) > > 00 3A 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023E00292850, 16 bytes long.
Data: <Ø9) > > D8 39 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023E00292F30, 16 bytes long.
Data: <°9) > > B0 39 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023E00292E40, 16 bytes long.
Data: < 9) > > 88 39 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023E00292620, 16 bytes long.
Data: <`9) > > 60 39 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023E002925D0, 16 bytes long.
Data: <ðÆ( > > F0 C6 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023E0028C6F0, 40 bytes long.
Data: <Ð%) > À´å > > D0 25 29 00 3E 02 00 00 C0 B4 E5 01 3E 02 00 00
{256} normal block at 0x0000023E00292AD0, 16 bytes long.
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{255} normal block at 0x0000023E00292A80, 16 bytes long.
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{254} normal block at 0x0000023E0028DD40, 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 0x0000023E00292990, 16 bytes long.
Data: <ð8) > > F0 38 29 00 3E 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023E002938F0, 992 bytes long.
Data: < )) > @Ý( > > 90 29 29 00 3E 02 00 00 40 DD 28 00 3E 02 00 00
{88} normal block at 0x0000023E0028E880, 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 0x0000023E002880C0, 16 bytes long.
Data: <0Å( > > 30 C5 28 00 3E 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000023E0028C530, 40 bytes long.
Data: <À ( > è( > > C0 80 28 00 3E 02 00 00 80 E8 28 00 3E 02 00 00
{65} normal block at 0x0000023E00287800, 16 bytes long.
Data: < êéÕö > 80 EA E9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023E00287E90, 16 bytes long.
Data: <@ééÕö > 40 E9 E9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023E002876C0, 16 bytes long.
Data: <øWæÕö > F8 57 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023E00288340, 16 bytes long.
Data: <ØWæÕö > D8 57 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023E00287DF0, 16 bytes long.
Data: <P æÕö > 50 04 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023E002885C0, 16 bytes long.
Data: <0 æÕö > 30 04 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023E002882F0, 16 bytes long.
Data: <à æÕö > E0 02 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023E00287E40, 16 bytes long.
Data: < æÕö > 10 04 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023E00288520, 16 bytes long.
Data: <p æÕö > 70 04 E6 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023E00287EE0, 16 bytes long.
Data: < ÀäÕö > 18 C0 E4 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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