Task 38625515
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND8153_4 |
| Workunit | 31575189 |
| Created | 23 Apr 2026, 18:46:29 UTC |
| Sent | 23 Apr 2026, 18:46:33 UTC |
| Report deadline | 28 Apr 2026, 18:46:33 UTC |
| Received | 23 Apr 2026, 21:01:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648094 |
| Run time | 1 min 49 sec |
| CPU time | 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 788.97 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 1.52 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>
15:59:46 (2164): wrapper (7.9.26016): starting
15:59:46 (2164): 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
15:59:48 (2164): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:59:48 (2164): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
16:00:52 (2164): C:/Windows/system32/cmd.exe exited; CPU time 48.375000
16:00:52 (2164): app exit status: 0x16
16:00:52 (2164): 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: 788977 bytes.
Dumping objects ->
{3835567} normal block at 0x000001B8FD685730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001B8FD685260, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001B8FD6851F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001B8FD6852D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001B8FD685570, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001B8FF379FC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001B8FD6837B0, 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) : {3835478} normal block at 0x000001B8FD67DBE0, 8 bytes long.
Data: < cý¸ > 00 00 63 FD B8 01 00 00
{3834701} normal block at 0x000001B8FD66F7E0, 235 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 0x000001B8FD67DD20, 8 bytes long.
Data: < %=ÿ¸ > 10 25 3D FF B8 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B8FD670910, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B8FD671DF0, 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 0x000001B8FD683D60, 16 bytes long.
Data: <8Phý¸ > 38 50 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B8FD684490, 16 bytes long.
Data: < Phý¸ > 10 50 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B8FD681100, 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 0x000001B8FD684760, 16 bytes long.
Data: <èOhý¸ > E8 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B8FD684440, 16 bytes long.
Data: <ÀOhý¸ > C0 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B8FD684350, 16 bytes long.
Data: < Ohý¸ > 98 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B8FD683B30, 16 bytes long.
Data: <pOhý¸ > 70 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B8FD685880, 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 0x000001B8FD683EF0, 16 bytes long.
Data: <(ìfý¸ > 28 EC 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B8FD680C80, 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 0x000001B8FD683FE0, 16 bytes long.
Data: < ìfý¸ > 00 EC 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B8FD6842B0, 16 bytes long.
Data: <Øëfý¸ > D8 EB 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8FD684800, 16 bytes long.
Data: <°ëfý¸ > B0 EB 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B8FD683C20, 16 bytes long.
Data: < ëfý¸ > 88 EB 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B8FD683A90, 16 bytes long.
Data: <`ëfý¸ > 60 EB 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B8FD6845D0, 16 bytes long.
Data: <8ëfý¸ > 38 EB 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B8FD680B00, 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 0x000001B8FD6843A0, 16 bytes long.
Data: < ëfý¸ > 10 EB 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B8FD66EB10, 320 bytes long.
Data: < Chý¸ hý¸ > A0 43 68 FD B8 01 00 00 00 0B 68 FD B8 01 00 00
{272} normal block at 0x000001B8FD683950, 16 bytes long.
Data: <POhý¸ > 50 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B8FD6847B0, 16 bytes long.
Data: <(Ohý¸ > 28 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B8FD680C20, 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 0x000001B8FD684580, 16 bytes long.
Data: < Ohý¸ > 00 4F 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B8FD680EC0, 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 0x000001B8FD6846C0, 16 bytes long.
Data: <HNhý¸ > 48 4E 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B8FD684670, 16 bytes long.
Data: < Nhý¸ > 20 4E 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B8FD684530, 16 bytes long.
Data: <øMhý¸ > F8 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B8FD684260, 16 bytes long.
Data: <ÐMhý¸ > D0 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B8FD683F90, 16 bytes long.
Data: <¨Mhý¸ > A8 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B8FD683CC0, 16 bytes long.
Data: < Mhý¸ > 80 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B8FD683BD0, 16 bytes long.
Data: <àUhý¸ > E0 55 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B8FD6855E0, 40 bytes long.
Data: <Ð;hý¸ ÀŸ7ÿ¸ > D0 3B 68 FD B8 01 00 00 C0 9F 37 FF B8 01 00 00
{258} normal block at 0x000001B8FD684210, 16 bytes long.
Data: <`Mhý¸ > 60 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B8FD684170, 16 bytes long.
Data: <8Mhý¸ > 38 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B8FD6807A0, 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 0x000001B8FD683C70, 16 bytes long.
Data: < Mhý¸ > 10 4D 68 FD B8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B8FD684D10, 992 bytes long.
Data: <p<hý¸   hý¸ > 70 3C 68 FD B8 01 00 00 A0 07 68 FD B8 01 00 00
{90} normal block at 0x000001B8FD680920, 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 0x000001B8FD67D730, 16 bytes long.
Data: <`Ïfý¸ > 60 CF 66 FD B8 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B8FD66CF60, 40 bytes long.
Data: <0×gý¸ hý¸ > 30 D7 67 FD B8 01 00 00 20 09 68 FD B8 01 00 00
{67} normal block at 0x000001B8FD67D820, 16 bytes long.
Data: < êÞÃ÷ > 80 EA DE C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B8FD67DB90, 16 bytes long.
Data: <@éÞÃ÷ > 40 E9 DE C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B8FD67D050, 16 bytes long.
Data: <øWÛÃ÷ > F8 57 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B8FD67D6E0, 16 bytes long.
Data: <ØWÛÃ÷ > D8 57 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B8FD67D960, 16 bytes long.
Data: <P ÛÃ÷ > 50 04 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B8FD67D3C0, 16 bytes long.
Data: <0 ÛÃ÷ > 30 04 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B8FD67CEC0, 16 bytes long.
Data: <à ÛÃ÷ > E0 02 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B8FD67CF10, 16 bytes long.
Data: < ÛÃ÷ > 10 04 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B8FD67D190, 16 bytes long.
Data: <p ÛÃ÷ > 70 04 DB C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B8FD67CF60, 16 bytes long.
Data: < ÀÙÃ÷ > 18 C0 D9 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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