Task 38644094
| Name | shp2_A05_A25_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND8261_2 |
| Workunit | 31589834 |
| Created | 8 May 2026, 3:41:50 UTC |
| Sent | 8 May 2026, 3:41:52 UTC |
| Report deadline | 13 May 2026, 3:41:52 UTC |
| Received | 8 May 2026, 9:55:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 464555 |
| Run time | 2 hours 35 min 52 sec |
| CPU time | 2 hours 35 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,120.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 881.69 MB |
| Peak swap size | 7.15 GB |
| Peak disk usage | 3.17 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>
09:21:49 (10268): wrapper (7.9.26016): starting
09:21:49 (10268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
09:21:51 (10268): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:21:51 (10268): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\2\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
11:54:14 (10268): C:/Windows/system32/cmd.exe exited; CPU time 9352.937500
11:54:14 (10268): app exit status: 0x16
11:54:14 (10268): 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: 118811175 bytes.
Dumping objects ->
{3835240} normal block at 0x0000026ED5951060, 48 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835229} normal block at 0x0000026ED5951300, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835218} normal block at 0x0000026ED5951760, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{3835207} normal block at 0x0000026ED59518B0, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835196} normal block at 0x0000026ED5951450, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835165} normal block at 0x0000026ED59FC350, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835154} normal block at 0x0000026ED5954860, 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) : {3835151} normal block at 0x0000026ED3EE78C0, 8 bytes long.
Data: < êÓn > 00 00 EA D3 6E 02 00 00
{3834548} normal block at 0x0000026ED59545C0, 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 0x0000026ED3EE7870, 8 bytes long.
Data: <  Õn > A0 1F 98 D5 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026ED3EF1C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026ED3ED6260, 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 0x0000026ED3EF3580, 16 bytes long.
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Data: < AïÓn > 00 41 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026ED3EEC570, 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 0x0000026ED3EF3990, 16 bytes long.
Data: <Ø@ïÓn > D8 40 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026ED3EF3530, 16 bytes long.
Data: <°@ïÓn > B0 40 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026ED3EF33F0, 16 bytes long.
Data: < @ïÓn > 88 40 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026ED3EF3710, 16 bytes long.
Data: <`@ïÓn > 60 40 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026ED3EEDFB0, 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 0x0000026ED3EF2CC0, 16 bytes long.
Data: <øaíÓn > F8 61 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026ED3EEC390, 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 0x0000026ED3EF30D0, 16 bytes long.
Data: <ÐaíÓn > D0 61 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026ED3EF33A0, 16 bytes long.
Data: <¨aíÓn > A8 61 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026ED3EF2C70, 16 bytes long.
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{277} normal block at 0x0000026ED3EF38F0, 16 bytes long.
Data: <XaíÓn > 58 61 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026ED3EF38A0, 16 bytes long.
Data: <0aíÓn > 30 61 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026ED3EF3080, 16 bytes long.
Data: < aíÓn > 08 61 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026ED3EEC8D0, 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 0x0000026ED3EF3350, 16 bytes long.
Data: <à`íÓn > E0 60 ED D3 6E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026ED3ED60E0, 320 bytes long.
Data: <P3ïÓn ÐÈîÓn > 50 33 EF D3 6E 02 00 00 D0 C8 EE D3 6E 02 00 00
{271} normal block at 0x0000026ED3EF3030, 16 bytes long.
Data: <@@ïÓn > 40 40 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026ED3EF3440, 16 bytes long.
Data: < @ïÓn > 18 40 EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026ED3EEC1B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
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{267} normal block at 0x0000026ED3EEBE50, 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 0x0000026ED3EF3940, 16 bytes long.
Data: <8?ïÓn > 38 3F EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026ED3EF3170, 16 bytes long.
Data: < ?ïÓn > 10 3F EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026ED3EF2C20, 16 bytes long.
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{262} normal block at 0x0000026ED3EF2FE0, 16 bytes long.
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{261} normal block at 0x0000026ED3EF3760, 16 bytes long.
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{259} normal block at 0x0000026ED3EF3670, 16 bytes long.
Data: <PâîÓn > 50 E2 EE D3 6E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026ED3EEE250, 40 bytes long.
Data: <p6ïÓn PßÕn > 70 36 EF D3 6E 02 00 00 50 C3 9F D5 6E 02 00 00
{257} normal block at 0x0000026ED3EF3620, 16 bytes long.
Data: <P>ïÓn > 50 3E EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000026ED3EF31C0, 16 bytes long.
Data: <(>ïÓn > 28 3E EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026ED3EEC030, 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 0x0000026ED3EF2F40, 16 bytes long.
Data: < >ïÓn > 00 3E EF D3 6E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000026ED3EF3E00, 992 bytes long.
Data: <@/ïÓn 0ÀîÓn > 40 2F EF D3 6E 02 00 00 30 C0 EE D3 6E 02 00 00
{89} normal block at 0x0000026ED3EEC7B0, 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 0x0000026ED3EE73C0, 16 bytes long.
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{87} normal block at 0x0000026ED3EEDB50, 40 bytes long.
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{66} normal block at 0x0000026ED3EE70A0, 16 bytes long.
Data: < ê° ÷ > 80 EA B0 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026ED3EE7280, 16 bytes long.
Data: <@é° ÷ > 40 E9 B0 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026ED3EE77D0, 16 bytes long.
Data: <øW­ ÷ > F8 57 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026ED3EE70F0, 16 bytes long.
Data: <ØW­ ÷ > D8 57 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026ED3EE7370, 16 bytes long.
Data: <P ­ ÷ > 50 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026ED3EE75F0, 16 bytes long.
Data: <0 ­ ÷ > 30 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026ED3EE6D80, 16 bytes long.
Data: <à ­ ÷ > E0 02 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026ED3EE75A0, 16 bytes long.
Data: < ­ ÷ > 10 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000026ED3EE7B40, 16 bytes long.
Data: <p ­ ÷ > 70 04 AD 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000026ED3EE7550, 16 bytes long.
Data: < À« ÷ > 18 C0 AB 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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