Task 38643428
| Name | shp2_A25_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8581_4 |
| Workunit | 31589755 |
| Created | 7 May 2026, 13:51:05 UTC |
| Sent | 7 May 2026, 13:51:06 UTC |
| Report deadline | 12 May 2026, 13:51:06 UTC |
| Received | 7 May 2026, 15:01:04 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610802 |
| Run time | 15 min 14 sec |
| CPU time | 5 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,342.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 714.56 MB |
| Peak swap size | 4.08 GB |
| Peak disk usage | 2.81 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>
10:44:46 (10728): wrapper (7.9.26016): starting
10:44:46 (10728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
10:44:58 (10728): Library/usr/bin/tar.exe exited; CPU time 0.156250
10:44:58 (10728): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
10:59:33 (10728): C:/Windows/system32/cmd.exe exited; CPU time 352.296875
10:59:34 (10728): app exit status: 0x16
10:59:34 (10728): 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: 848583 bytes.
Dumping objects ->
{3835190} normal block at 0x000001D8A2F3DCF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x000001D8A2F3DF90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x000001D8A2F3E540, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835157} normal block at 0x000001D8A1425940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835146} normal block at 0x000001D8A14259B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835115} normal block at 0x000001D8A2F8BA40, 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) : {3835102} normal block at 0x000001D8A141DA10, 8 bytes long.
Data: < =¡Ø > 00 00 3D A1 D8 01 00 00
{3833957} normal block at 0x000001D8A141DAB0, 8 bytes long.
Data: < ñ¢Ø > 20 19 F1 A2 D8 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D8A1421DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D8A1416B00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001D8A1426980, 16 bytes long.
Data: < rB¡Ø > 18 72 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D8A1426D90, 16 bytes long.
Data: <ðqB¡Ø > F0 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D8A1420050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001D8A14260C0, 16 bytes long.
Data: <ÈqB¡Ø > C8 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D8A1426AC0, 16 bytes long.
Data: < qB¡Ø > A0 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D8A1426CF0, 16 bytes long.
Data: <xqB¡Ø > 78 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D8A1426BB0, 16 bytes long.
Data: <PqB¡Ø > 50 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D8A1425320, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001D8A1426520, 16 bytes long.
Data: <¨öA¡Ø > A8 F6 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D8A1420710, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001D8A1426660, 16 bytes long.
Data: < öA¡Ø > 80 F6 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D8A1426B60, 16 bytes long.
Data: <XöA¡Ø > 58 F6 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D8A1426700, 16 bytes long.
Data: <0öA¡Ø > 30 F6 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D8A1426CA0, 16 bytes long.
Data: < öA¡Ø > 08 F6 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D8A1426610, 16 bytes long.
Data: <àõA¡Ø > E0 F5 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D8A14262A0, 16 bytes long.
Data: <¸õA¡Ø > B8 F5 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D8A1420830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001D8A1426B10, 16 bytes long.
Data: < õA¡Ø > 90 F5 41 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D8A141F590, 320 bytes long.
Data: < kB¡Ø 0 B¡Ø > 10 6B 42 A1 D8 01 00 00 30 08 42 A1 D8 01 00 00
{274} normal block at 0x000001D8A1425F30, 16 bytes long.
Data: <0qB¡Ø > 30 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D8A1426D40, 16 bytes long.
Data: < qB¡Ø > 08 71 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D8A141FE70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001D8A1426250, 16 bytes long.
Data: <àpB¡Ø > E0 70 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D8A141FDB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001D8A1426930, 16 bytes long.
Data: <(pB¡Ø > 28 70 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8A1426E30, 16 bytes long.
Data: < pB¡Ø > 00 70 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D8A1426DE0, 16 bytes long.
Data: <ØoB¡Ø > D8 6F 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8A1426890, 16 bytes long.
Data: <°oB¡Ø > B0 6F 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D8A1426570, 16 bytes long.
Data: < oB¡Ø > 88 6F 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D8A14267F0, 16 bytes long.
Data: <`oB¡Ø > 60 6F 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D8A1426340, 16 bytes long.
Data: < TB¡Ø > 00 54 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D8A1425400, 40 bytes long.
Data: <@cB¡Ø @ºø¢Ø > 40 63 42 A1 D8 01 00 00 40 BA F8 A2 D8 01 00 00
{260} normal block at 0x000001D8A1426A20, 16 bytes long.
Data: <@oB¡Ø > 40 6F 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D8A1426C50, 16 bytes long.
Data: < oB¡Ø > 18 6F 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D8A14207D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001D8A1425F80, 16 bytes long.
Data: <ðnB¡Ø > F0 6E 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D8A1426EF0, 992 bytes long.
Data: < _B¡Ø Ð B¡Ø > 80 5F 42 A1 D8 01 00 00 D0 07 42 A1 D8 01 00 00
{92} normal block at 0x000001D8A1420A10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001D8A141E0A0, 16 bytes long.
Data: < ZB¡Ø > 20 5A 42 A1 D8 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D8A1425A20, 40 bytes long.
Data: < àA¡Ø B¡Ø > A0 E0 41 A1 D8 01 00 00 10 0A 42 A1 D8 01 00 00
{69} normal block at 0x000001D8A141DE70, 16 bytes long.
Data: < êèe÷ > 80 EA E8 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D8A141DDD0, 16 bytes long.
Data: <@éèe÷ > 40 E9 E8 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D8A141DA60, 16 bytes long.
Data: <øWåe÷ > F8 57 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D8A141DBA0, 16 bytes long.
Data: <ØWåe÷ > D8 57 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D8A141E410, 16 bytes long.
Data: <P åe÷ > 50 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D8A141E3C0, 16 bytes long.
Data: <0 åe÷ > 30 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D8A141E000, 16 bytes long.
Data: <à åe÷ > E0 02 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D8A141DB50, 16 bytes long.
Data: < åe÷ > 10 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D8A141D970, 16 bytes long.
Data: <p åe÷ > 70 04 E5 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D8A141E370, 16 bytes long.
Data: < Àãe÷ > 18 C0 E3 65 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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