Task 38631055
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2626_6 |
| Workunit | 31577233 |
| Created | 25 Apr 2026, 19:01:31 UTC |
| Sent | 25 Apr 2026, 19:01:37 UTC |
| Report deadline | 30 Apr 2026, 19:01:37 UTC |
| Received | 25 Apr 2026, 19:08:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645220 |
| Run time | 3 min 5 sec |
| CPU time | 1 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 86,021.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 796.86 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 2.82 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>
12:05:18 (31932): wrapper (7.9.26016): starting
12:05:18 (31932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
12:05:21 (31932): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:05:21 (31932): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
12:07:01 (31932): C:/Windows/system32/cmd.exe exited; CPU time 63.453125
12:07:01 (31932): app exit status: 0x16
12:07:01 (31932): 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: 2632159 bytes.
Dumping objects ->
{3835195} normal block at 0x00000149402915F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000014940291510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x00000149402914A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x00000149402910B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000014940291040, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x00000149403BC320, 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) : {3835107} normal block at 0x000001493E76E520, 8 bytes long.
Data: < p>I > 00 00 70 3E 49 01 00 00
{3833959} normal block at 0x000001493E76E5C0, 8 bytes long.
Data: <Ðâ)@I > D0 E2 29 40 49 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001493E764A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001493E766610, 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 0x000001493E77A670, 16 bytes long.
Data: <HFw>I > 48 46 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001493E77A8F0, 16 bytes long.
Data: < Fw>I > 20 46 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001493E775350, 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 0x000001493E77A580, 16 bytes long.
Data: <øEw>I > F8 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001493E77AE90, 16 bytes long.
Data: <ÐEw>I > D0 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001493E77A210, 16 bytes long.
Data: <¨Ew>I > A8 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001493E77A300, 16 bytes long.
Data: < Ew>I > 80 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001493E7735F0, 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 0x000001493E77A1C0, 16 bytes long.
Data: <È=v>I > C8 3D 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001493E775110, 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 0x000001493E77A260, 16 bytes long.
Data: < =v>I > A0 3D 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001493E77A3A0, 16 bytes long.
Data: <x=v>I > 78 3D 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001493E77A030, 16 bytes long.
Data: <P=v>I > 50 3D 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001493E77A800, 16 bytes long.
Data: <(=v>I > 28 3D 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001493E77A120, 16 bytes long.
Data: < =v>I > 00 3D 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001493E77A940, 16 bytes long.
Data: <Ø<v>I > D8 3C 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001493E775470, 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 0x000001493E77A530, 16 bytes long.
Data: <°<v>I > B0 3C 76 3E 49 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001493E763CB0, 320 bytes long.
Data: <0¥w>I pTw>I > 30 A5 77 3E 49 01 00 00 70 54 77 3E 49 01 00 00
{275} normal block at 0x000001493E77AAD0, 16 bytes long.
Data: <`Ew>I > 60 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001493E77A620, 16 bytes long.
Data: <8Ew>I > 38 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001493E775050, 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 0x000001493E77A8A0, 16 bytes long.
Data: < Ew>I > 10 45 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001493E7759B0, 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 0x000001493E77A7B0, 16 bytes long.
Data: <XDw>I > 58 44 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001493E77ADF0, 16 bytes long.
Data: <0Dw>I > 30 44 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001493E77AC10, 16 bytes long.
Data: < Dw>I > 08 44 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001493E77A440, 16 bytes long.
Data: <àCw>I > E0 43 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001493E77A170, 16 bytes long.
Data: <¸Cw>I > B8 43 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001493E77ADA0, 16 bytes long.
Data: < Cw>I > 90 43 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001493E77A5D0, 16 bytes long.
Data: < 8w>I > 20 38 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001493E773820, 40 bytes long.
Data: <Ð¥w>I Ã;@I > D0 A5 77 3E 49 01 00 00 20 C3 3B 40 49 01 00 00
{261} normal block at 0x000001493E77A490, 16 bytes long.
Data: <pCw>I > 70 43 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001493E77ACB0, 16 bytes long.
Data: <HCw>I > 48 43 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001493E775530, 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 0x000001493E77A760, 16 bytes long.
Data: < Cw>I > 20 43 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001493E774320, 992 bytes long.
Data: <`§w>I 0Uw>I > 60 A7 77 3E 49 01 00 00 30 55 77 3E 49 01 00 00
{93} normal block at 0x000001493E775CB0, 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 0x000001493E76E700, 16 bytes long.
Data: < 5w>I > 80 35 77 3E 49 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001493E773580, 40 bytes long.
Data: < çv>I °\w>I > 00 E7 76 3E 49 01 00 00 B0 5C 77 3E 49 01 00 00
{70} normal block at 0x000001493E76EB10, 16 bytes long.
Data: < êÜR÷ > 80 EA DC 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001493E76EAC0, 16 bytes long.
Data: <@éÜR÷ > 40 E9 DC 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001493E76E390, 16 bytes long.
Data: <øWÙR÷ > F8 57 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001493E76E070, 16 bytes long.
Data: <ØWÙR÷ > D8 57 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001493E76EFC0, 16 bytes long.
Data: <P ÙR÷ > 50 04 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001493E76ECA0, 16 bytes long.
Data: <0 ÙR÷ > 30 04 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001493E76E340, 16 bytes long.
Data: <à ÙR÷ > E0 02 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001493E76E6B0, 16 bytes long.
Data: < ÙR÷ > 10 04 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001493E76E480, 16 bytes long.
Data: <p ÙR÷ > 70 04 D9 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001493E76E2F0, 16 bytes long.
Data: < À×R÷ > 18 C0 D7 52 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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