Task 38590378
| Name | shp2_A17_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_SHP2-0-6-RND9232_3 |
| Workunit | 31549159 |
| Created | 16 Jan 2026, 2:52:48 UTC |
| Sent | 16 Jan 2026, 2:52:56 UTC |
| Report deadline | 21 Jan 2026, 2:52:56 UTC |
| Received | 16 Jan 2026, 3:04:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 549134 |
| Run time | 9 min 2 sec |
| CPU time | 7 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,152.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 755.37 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 3.67 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:55:08 (141120): wrapper (7.9.26016): starting
20:55:08 (141120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A09_0.pdb
QB_A17_A09_0.xml
QB_A17_A09_equil.pdb
QB_A17_A09.inpcrd
QB_A17_A09_input.yaml
QB_A17_A09_mdlambda.pdb
QB_A17_A09_min.pdb
QB_A17_A09_npt.pdb
QB_A17_A09.pdb
QB_A17_A09.prmtop
QB_A17_A09_sys.xml
QB_A17_A09_therm.pdb
run.bat
run.sh
20:55:10 (141120): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:55:10 (141120): 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
21:02:22 (141120): C:/Windows/system32/cmd.exe exited; CPU time 442.359375
21:02:22 (141120): app exit status: 0x16
21:02:22 (141120): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 8415817 bytes.
Dumping objects ->
{3835310} normal block at 0x000001D156187800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000001D156186ED0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000001D156186D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000001D156186F40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001D156187480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000001D1560EC310, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001D15614DD70, 102 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) : {3835221} normal block at 0x000001D154467B00, 8 bytes long.
Data: < DTÑ > 00 00 44 54 D1 01 00 00
{3834579} normal block at 0x000001D15614DF80, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001D154467830, 8 bytes long.
Data: <ðÖ VÑ > F0 D6 14 56 D1 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D154470D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D15445B130, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001D1544722A0, 16 bytes long.
Data: <¨CGTÑ > A8 43 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D154471D00, 16 bytes long.
Data: < CGTÑ > 80 43 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D15446C3C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001D154472250, 16 bytes long.
Data: <XCGTÑ > 58 43 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D154472340, 16 bytes long.
Data: <0CGTÑ > 30 43 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D154472A70, 16 bytes long.
Data: < CGTÑ > 08 43 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D1544723E0, 16 bytes long.
Data: <àBGTÑ > E0 42 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D15446DCD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001D1544725C0, 16 bytes long.
Data: <ÈaETÑ > C8 61 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D15446C360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001D154471DF0, 16 bytes long.
Data: < aETÑ > A0 61 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D154471EE0, 16 bytes long.
Data: <xaETÑ > 78 61 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D154472200, 16 bytes long.
Data: <PaETÑ > 50 61 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D154472C00, 16 bytes long.
Data: <(aETÑ > 28 61 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D154471F30, 16 bytes long.
Data: < aETÑ > 00 61 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D1544721B0, 16 bytes long.
Data: <Ø`ETÑ > D8 60 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D15446C4E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001D154472A20, 16 bytes long.
Data: <°`ETÑ > B0 60 45 54 D1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D1544560B0, 320 bytes long.
Data: < *GTÑ àÄFTÑ > 20 2A 47 54 D1 01 00 00 E0 C4 46 54 D1 01 00 00
{272} normal block at 0x000001D154472160, 16 bytes long.
Data: <ÀBGTÑ > C0 42 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D154471FD0, 16 bytes long.
Data: < BGTÑ > 98 42 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D15446C180, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001D154472110, 16 bytes long.
Data: <pBGTÑ > 70 42 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D15446BA60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001D1544726B0, 16 bytes long.
Data: <¸AGTÑ > B8 41 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D154472BB0, 16 bytes long.
Data: < AGTÑ > 90 41 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D1544720C0, 16 bytes long.
Data: <hAGTÑ > 68 41 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D154472660, 16 bytes long.
Data: <@AGTÑ > 40 41 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D154472570, 16 bytes long.
Data: < AGTÑ > 18 41 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D1544724D0, 16 bytes long.
Data: <ð@GTÑ > F0 40 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D154472930, 16 bytes long.
Data: <pßFTÑ > 70 DF 46 54 D1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D15446DF70, 40 bytes long.
Data: <0)GTÑ Ã VÑ > 30 29 47 54 D1 01 00 00 10 C3 0E 56 D1 01 00 00
{258} normal block at 0x000001D154472480, 16 bytes long.
Data: <Ð@GTÑ > D0 40 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D154472070, 16 bytes long.
Data: <¨@GTÑ > A8 40 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D15446C120, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001D154472750, 16 bytes long.
Data: < @GTÑ > 80 40 47 54 D1 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D154474080, 992 bytes long.
Data: <P'GTÑ ÁFTÑ > 50 27 47 54 D1 01 00 00 20 C1 46 54 D1 01 00 00
{90} normal block at 0x000001D15446C840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001D1544676A0, 16 bytes long.
Data: <PàFTÑ > 50 E0 46 54 D1 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D15446E050, 40 bytes long.
Data: < vFTÑ @ÈFTÑ > A0 76 46 54 D1 01 00 00 40 C8 46 54 D1 01 00 00
{67} normal block at 0x000001D154466D90, 16 bytes long.
Data: < ê Æ÷ > 80 EA 14 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D154466ED0, 16 bytes long.
Data: <@é Æ÷ > 40 E9 14 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D154467740, 16 bytes long.
Data: <øW Æ÷ > F8 57 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D1544675B0, 16 bytes long.
Data: <ØW Æ÷ > D8 57 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D154467290, 16 bytes long.
Data: <P Æ÷ > 50 04 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D154467880, 16 bytes long.
Data: <0 Æ÷ > 30 04 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D154466DE0, 16 bytes long.
Data: <à Æ÷ > E0 02 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D154467560, 16 bytes long.
Data: < Æ÷ > 10 04 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D154467510, 16 bytes long.
Data: <p Æ÷ > 70 04 11 C6 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D154466FC0, 16 bytes long.
Data: < À Æ÷ > 18 C0 0F C6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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