Task 38636481
| Name | cdk8_A26_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8823_7 |
| Workunit | 31577394 |
| Created | 29 Apr 2026, 5:54:53 UTC |
| Sent | 29 Apr 2026, 5:54:55 UTC |
| Report deadline | 4 May 2026, 5:54:55 UTC |
| Received | 30 Apr 2026, 8:06:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641718 |
| Run time | 43 min 11 sec |
| CPU time | 39 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,256.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 754.62 MB |
| Peak swap size | 2.50 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>
01:24:09 (10344): wrapper (7.9.26016): starting
01:24:09 (10344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
01:24:12 (10344): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:24:12 (10344): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
02:05:31 (10344): C:/Windows/system32/cmd.exe exited; CPU time 2386.109375
02:05:31 (10344): app exit status: 0x16
02:05:31 (10344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 27005955 bytes.
Dumping objects ->
{3835451} normal block at 0x000001DED66698F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835440} normal block at 0x000001DED666A4A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000001DED6669790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835418} normal block at 0x000001DED6669F20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835407} normal block at 0x000001DED6669630, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835376} normal block at 0x000001DED86192E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835365} normal block at 0x000001DED6657090, 235 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) : {3835362} normal block at 0x000001DED6661C30, 8 bytes long.
Data: < ÖÞ > 00 00 88 D6 DE 01 00 00
{3834647} normal block at 0x000001DED6653650, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001DED66618B0, 8 bytes long.
Data: < äbØÞ > 90 E4 62 D8 DE 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DED6659D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DED66432C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001DED666CBC0, 16 bytes long.
Data: <Ø›eÖÞ > D8 9B 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DED666C980, 16 bytes long.
Data: <°›eÖÞ > B0 9B 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DED6652A00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001DED666DCA0, 16 bytes long.
Data: < ›eÖÞ > 88 9B 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DED666E5A0, 16 bytes long.
Data: <`›eÖÞ > 60 9B 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DED666DDC0, 16 bytes long.
Data: <8›eÖÞ > 38 9B 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DED666C860, 16 bytes long.
Data: < ›eÖÞ > 10 9B 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DED6669840, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001DED666CE90, 16 bytes long.
Data: < ËeÖÞ > 08 CB 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DED66525A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001DED666DC10, 16 bytes long.
Data: <àÊeÖÞ > E0 CA 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DED666C740, 16 bytes long.
Data: <¸ÊeÖÞ > B8 CA 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DED666CB30, 16 bytes long.
Data: < ÊeÖÞ > 90 CA 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DED666E480, 16 bytes long.
Data: <hÊeÖÞ > 68 CA 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DED666D8B0, 16 bytes long.
Data: <@ÊeÖÞ > 40 CA 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DED666D1F0, 16 bytes long.
Data: < ÊeÖÞ > 18 CA 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DED66523C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001DED666CD70, 16 bytes long.
Data: <ðÉeÖÞ > F0 C9 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DED665C9F0, 320 bytes long.
Data: <pÍfÖÞ À#eÖÞ > 70 CD 66 D6 DE 01 00 00 C0 23 65 D6 DE 01 00 00
{269} normal block at 0x000001DED666E120, 16 bytes long.
Data: <ðšeÖÞ > F0 9A 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DED666E630, 16 bytes long.
Data: <ÈšeÖÞ > C8 9A 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DED6652960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001DED666E3F0, 16 bytes long.
Data: < šeÖÞ > A0 9A 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DED66528C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001DED666CAA0, 16 bytes long.
Data: <è eÖÞ > E8 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DED666DB80, 16 bytes long.
Data: <À eÖÞ > C0 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DED666E240, 16 bytes long.
Data: < eÖÞ > 98 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DED666DAF0, 16 bytes long.
Data: <p eÖÞ > 70 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DED666CA10, 16 bytes long.
Data: <H eÖÞ > 48 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DED666CE00, 16 bytes long.
Data: < eÖÞ > 20 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DED666D700, 16 bytes long.
Data: < 'eÖÞ > 80 27 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DED6652780, 40 bytes long.
Data: < ×fÖÞ à’aØÞ > 00 D7 66 D6 DE 01 00 00 E0 92 61 D8 DE 01 00 00
{255} normal block at 0x000001DED666DA60, 16 bytes long.
Data: < eÖÞ > 00 99 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001DED666D670, 16 bytes long.
Data: <Ø eÖÞ > D8 98 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001DED6652C80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001DED666E000, 16 bytes long.
Data: <° eÖÞ > B0 98 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001DED66598B0, 992 bytes long.
Data: < àfÖÞ ,eÖÞ > 00 E0 66 D6 DE 01 00 00 80 2C 65 D6 DE 01 00 00
{87} normal block at 0x000001DED6652280, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001DED6656220, 16 bytes long.
Data: < %eÖÞ > 00 25 65 D6 DE 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001DED6652500, 40 bytes long.
Data: < beÖÞ "eÖÞ > 20 62 65 D6 DE 01 00 00 80 22 65 D6 DE 01 00 00
{64} normal block at 0x000001DED6656070, 16 bytes long.
Data: < ê ö > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DED6655FE0, 16 bytes long.
Data: <@é ö > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DED6655E30, 16 bytes long.
Data: <øWŠ ö > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DED6655DA0, 16 bytes long.
Data: <ØWŠ ö > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DED6655D10, 16 bytes long.
Data: <P Š ö > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DED6655A40, 16 bytes long.
Data: <0 Š ö > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001DED66559B0, 16 bytes long.
Data: <à Š ö > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001DED6655F50, 16 bytes long.
Data: < Š ö > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001DED66562B0, 16 bytes long.
Data: <p Š ö > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001DED6655890, 16 bytes long.
Data: < À ö > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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