Task 38639477
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_3 |
| Workunit | 31585199 |
| Created | 30 Apr 2026, 20:10:33 UTC |
| Sent | 30 Apr 2026, 20:10:37 UTC |
| Report deadline | 5 May 2026, 20:10:37 UTC |
| Received | 30 Apr 2026, 23:58:54 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646098 |
| Run time | 3 min 58 sec |
| CPU time | 1 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 533.14 MB |
| Peak swap size | 8.19 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:54:48 (34488): wrapper (7.9.26016): starting
17:54:48 (34488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
17:54:50 (34488): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:54:50 (34488): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
17:57:20 (34488): C:/Windows/system32/cmd.exe exited; CPU time 110.718750
17:57:20 (34488): app exit status: 0x16
17:57:20 (34488): 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: 3207693 bytes.
Dumping objects ->
{3835481} normal block at 0x00000190B515A3A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x00000190B515A480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x00000190B515A250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835448} normal block at 0x00000190B515A1E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x00000190B515A560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835406} normal block at 0x00000190B6F2C9C0, 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) : {3835393} normal block at 0x00000190B512D510, 8 bytes long.
Data: < cµ > 00 00 63 B5 90 01 00 00
{3833959} normal block at 0x00000190B512DDD0, 8 bytes long.
Data: <àÚ µ > E0 DA 11 B5 90 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000190B5121060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000190B5121E30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000190B5135820, 16 bytes long.
Data: <Hg µ > 48 67 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000190B5135F50, 16 bytes long.
Data: < g µ > 20 67 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000190B5131890, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000190B51362C0, 16 bytes long.
Data: <øf µ > F8 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000190B5136220, 16 bytes long.
Data: <Ðf µ > D0 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000190B5135AF0, 16 bytes long.
Data: <¨f µ > A8 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000190B5135460, 16 bytes long.
Data: < f µ > 80 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000190B51308F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000190B51355A0, 16 bytes long.
Data: <¨ù µ > A8 F9 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000190B5131470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000190B5135A50, 16 bytes long.
Data: < ù µ > 80 F9 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000190B5135B40, 16 bytes long.
Data: <Xù µ > 58 F9 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000190B5135870, 16 bytes long.
Data: <0ù µ > 30 F9 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000190B5135550, 16 bytes long.
Data: < ù µ > 08 F9 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000190B5135AA0, 16 bytes long.
Data: <àø µ > E0 F8 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000190B5135A00, 16 bytes long.
Data: <¸ø µ > B8 F8 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000190B51315F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000190B5135F00, 16 bytes long.
Data: < ø µ > 90 F8 11 B5 90 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000190B511F890, 320 bytes long.
Data: < _ µ ð µ > 00 5F 13 B5 90 01 00 00 F0 15 13 B5 90 01 00 00
{275} normal block at 0x00000190B5136270, 16 bytes long.
Data: <`f µ > 60 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000190B5135E60, 16 bytes long.
Data: <8f µ > 38 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000190B5131350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000190B5135E10, 16 bytes long.
Data: < f µ > 10 66 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000190B51312F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000190B5135960, 16 bytes long.
Data: <Xe µ > 58 65 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000190B5135B90, 16 bytes long.
Data: <0e µ > 30 65 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000190B5135910, 16 bytes long.
Data: < e µ > 08 65 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000190B5135D70, 16 bytes long.
Data: <àd µ > E0 64 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000190B5135FA0, 16 bytes long.
Data: <¸d µ > B8 64 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000190B5135FF0, 16 bytes long.
Data: < d µ > 90 64 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000190B5136180, 16 bytes long.
Data: < µ > 90 04 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000190B5130490, 40 bytes long.
Data: < a µ ÀÉò¶ > 80 61 13 B5 90 01 00 00 C0 C9 F2 B6 90 01 00 00
{261} normal block at 0x00000190B51363B0, 16 bytes long.
Data: <pd µ > 70 64 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000190B51359B0, 16 bytes long.
Data: <Hd µ > 48 64 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000190B5131410, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000190B5135EB0, 16 bytes long.
Data: < d µ > 20 64 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000190B5136420, 992 bytes long.
Data: <°^ µ µ > B0 5E 13 B5 90 01 00 00 10 14 13 B5 90 01 00 00
{93} normal block at 0x00000190B51313B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000190B512D420, 16 bytes long.
Data: <p µ > 70 05 13 B5 90 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000190B5130570, 40 bytes long.
Data: < Ô µ ° µ > 20 D4 12 B5 90 01 00 00 B0 13 13 B5 90 01 00 00
{70} normal block at 0x00000190B512D6F0, 16 bytes long.
Data: < êÓÿö > 80 EA D3 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000190B512D1F0, 16 bytes long.
Data: <@éÓÿö > 40 E9 D3 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000190B512D380, 16 bytes long.
Data: <øWÐÿö > F8 57 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000190B512D330, 16 bytes long.
Data: <ØWÐÿö > D8 57 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000190B512DBF0, 16 bytes long.
Data: <P Ðÿö > 50 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000190B512D790, 16 bytes long.
Data: <0 Ðÿö > 30 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000190B512D2E0, 16 bytes long.
Data: <à Ðÿö > E0 02 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000190B512D880, 16 bytes long.
Data: < Ðÿö > 10 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000190B512D150, 16 bytes long.
Data: <p Ðÿö > 70 04 D0 FF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000190B512D600, 16 bytes long.
Data: < ÀÎÿö > 18 C0 CE FF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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