Task 38621965
| Name | p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND9143_0 |
| Workunit | 31572799 |
| Created | 20 Apr 2026, 12:35:01 UTC |
| Sent | 20 Apr 2026, 12:35:05 UTC |
| Report deadline | 25 Apr 2026, 12:35:05 UTC |
| Received | 21 Apr 2026, 0:03:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631341 |
| Run time | 5 hours 28 min 37 sec |
| CPU time | 4 hours 46 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,151.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.21 MB |
| Peak swap size | 14.43 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:34:23 (15564): wrapper (7.9.26016): starting
20:34:23 (15564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
20:34:25 (15564): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:34:25 (15564): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
02:01:23 (15564): C:/Windows/system32/cmd.exe exited; CPU time 17195.500000
02:01:23 (15564): app exit status: 0x16
02:01:23 (15564): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 286863009 bytes.
Dumping objects ->
{3835304} normal block at 0x000001F03BAD9BE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x000001F039C55860, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x000001F039C556A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835271} normal block at 0x000001F039C55780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x000001F039C554E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835229} normal block at 0x000001F03BAD8A60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000001F039C79DB0, 180 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) : {3835215} normal block at 0x000001F039C4DEB0, 8 bytes long.
Data: < Á9ð > 00 00 C1 39 F0 01 00 00
{3834590} normal block at 0x000001F039C7A440, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001F039C4DDC0, 8 bytes long.
Data: <ÀO³;ð > C0 4F B3 3B F0 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F039C40CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F039C425C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001F039C567A0, 16 bytes long.
Data: < rÅ9ð > 18 72 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F039C56570, 16 bytes long.
Data: <ðqÅ9ð > F0 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F039C4FD80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001F039C56A70, 16 bytes long.
Data: <ÈqÅ9ð > C8 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F039C564D0, 16 bytes long.
Data: < qÅ9ð > A0 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F039C56D90, 16 bytes long.
Data: <xqÅ9ð > 78 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F039C56D40, 16 bytes long.
Data: <PqÅ9ð > 50 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F039C55470, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001F039C56520, 16 bytes long.
Data: <xÈÃ9ð > 78 C8 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F039C4FF00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001F039C56390, 16 bytes long.
Data: <PÈÃ9ð > 50 C8 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F039C56480, 16 bytes long.
Data: <(ÈÃ9ð > 28 C8 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F039C56070, 16 bytes long.
Data: < ÈÃ9ð > 00 C8 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F039C56C00, 16 bytes long.
Data: <ØÇÃ9ð > D8 C7 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F039C568E0, 16 bytes long.
Data: <°ÇÃ9ð > B0 C7 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F039C56CA0, 16 bytes long.
Data: < ÇÃ9ð > 88 C7 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F039C50680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001F039C56B60, 16 bytes long.
Data: <`ÇÃ9ð > 60 C7 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F039C3C760, 320 bytes long.
Data: <`kÅ9ð Å9ð > 60 6B C5 39 F0 01 00 00 80 06 C5 39 F0 01 00 00
{274} normal block at 0x000001F039C55FD0, 16 bytes long.
Data: <0qÅ9ð > 30 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F039C561B0, 16 bytes long.
Data: < qÅ9ð > 08 71 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F039C500E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001F039C56110, 16 bytes long.
Data: <àpÅ9ð > E0 70 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F039C4FC60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001F039C56200, 16 bytes long.
Data: <(pÅ9ð > 28 70 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F039C56BB0, 16 bytes long.
Data: < pÅ9ð > 00 70 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F039C56890, 16 bytes long.
Data: <ØoÅ9ð > D8 6F C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F039C56160, 16 bytes long.
Data: <°oÅ9ð > B0 6F C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F039C56430, 16 bytes long.
Data: < oÅ9ð > 88 6F C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F039C55F80, 16 bytes long.
Data: <`oÅ9ð > 60 6F C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F039C56930, 16 bytes long.
Data: <PUÅ9ð > 50 55 C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F039C55550, 40 bytes long.
Data: <0iÅ9ð `Š­;ð > 30 69 C5 39 F0 01 00 00 60 8A AD 3B F0 01 00 00
{260} normal block at 0x000001F039C56CF0, 16 bytes long.
Data: <@oÅ9ð > 40 6F C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F039C567F0, 16 bytes long.
Data: < oÅ9ð > 18 6F C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F039C4F900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001F039C56020, 16 bytes long.
Data: <ðnÅ9ð > F0 6E C5 39 F0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F039C56EF0, 992 bytes long.
Data: < `Å9ð ùÄ9ð > 20 60 C5 39 F0 01 00 00 00 F9 C4 39 F0 01 00 00
{92} normal block at 0x000001F039C4F8A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001F039C4E310, 16 bytes long.
Data: <ððÃ9ð > F0 F0 C3 39 F0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F039C3F0F0, 40 bytes long.
Data: < ãÄ9ð  øÄ9ð > 10 E3 C4 39 F0 01 00 00 A0 F8 C4 39 F0 01 00 00
{69} normal block at 0x000001F039C4D960, 16 bytes long.
Data: < ê µö > 80 EA 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F039C4D5A0, 16 bytes long.
Data: <@é µö > 40 E9 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F039C4D8C0, 16 bytes long.
Data: <øW µö > F8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F039C4DF50, 16 bytes long.
Data: <ØW µö > D8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F039C4E090, 16 bytes long.
Data: <P µö > 50 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F039C4E130, 16 bytes long.
Data: <0 µö > 30 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F039C4E2C0, 16 bytes long.
Data: <à µö > E0 02 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F039C4DE60, 16 bytes long.
Data: < µö > 10 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F039C4DE10, 16 bytes long.
Data: <p µö > 70 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F039C4DAF0, 16 bytes long.
Data: < À µö > 18 C0 18 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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