Task 38643497
| Name | shp2_A09_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5446_5 |
| Workunit | 31589636 |
| Created | 7 May 2026, 14:57:13 UTC |
| Sent | 7 May 2026, 14:57:20 UTC |
| Report deadline | 12 May 2026, 14:57:20 UTC |
| Received | 7 May 2026, 15:22:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646677 |
| Run time | 7 min 25 sec |
| CPU time | 6 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,846.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.72 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (87) - exit code 195 (0xc3)</message>
<stderr_txt>
17:13:21 (24712): wrapper (7.9.26016): starting
17:13:21 (24712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
17:13:23 (24712): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:13:23 (24712): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
17:19:52 (24712): C:/Windows/system32/cmd.exe exited; CPU time 389.687500
17:19:52 (24712): app exit status: 0x16
17:19:52 (24712): 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: 5428391 bytes.
Dumping objects ->
{3835369} normal block at 0x000001C7E3F51640, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835358} normal block at 0x000001C7E3F50BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835347} normal block at 0x000001C7E3F508B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835336} normal block at 0x000001C7E3F50ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835325} normal block at 0x000001C7E3F50C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835294} normal block at 0x000001C7E402BD40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835283} normal block at 0x000001C7E236F160, 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) : {3835280} normal block at 0x000001C7E2365F30, 8 bytes long.
Data: < /âÇ > 00 00 2F E2 C7 01 00 00
{3834616} normal block at 0x000001C7E236F290, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001C7E2366250, 8 bytes long.
Data: <àÕÿãÇ > E0 D5 FF E3 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C7E2371E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C7E2355240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001C7E2373910, 16 bytes long.
Data: <x?7âÇ > 78 3F 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C7E2373BE0, 16 bytes long.
Data: <P?7âÇ > 50 3F 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C7E236C080, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001C7E2373AA0, 16 bytes long.
Data: <(?7âÇ > 28 3F 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C7E23730F0, 16 bytes long.
Data: < ?7âÇ > 00 3F 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C7E2373960, 16 bytes long.
Data: <Ø>7âÇ > D8 3E 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C7E2372CE0, 16 bytes long.
Data: <°>7âÇ > B0 3E 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C7E236A3E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001C7E23735F0, 16 bytes long.
Data: <ØQ5âÇ > D8 51 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C7E236CBC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001C7E2372F60, 16 bytes long.
Data: <°Q5âÇ > B0 51 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C7E2373140, 16 bytes long.
Data: < Q5âÇ > 88 51 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C7E2373AF0, 16 bytes long.
Data: <`Q5âÇ > 60 51 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C7E2373410, 16 bytes long.
Data: <8Q5âÇ > 38 51 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C7E2373050, 16 bytes long.
Data: < Q5âÇ > 10 51 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C7E23737D0, 16 bytes long.
Data: <èP5âÇ > E8 50 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C7E236C680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001C7E2372F10, 16 bytes long.
Data: <ÀP5âÇ > C0 50 35 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C7E23550C0, 320 bytes long.
Data: < /7âÇ Æ6âÇ > 10 2F 37 E2 C7 01 00 00 80 C6 36 E2 C7 01 00 00
{273} normal block at 0x000001C7E2373190, 16 bytes long.
Data: < >7âÇ > 90 3E 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C7E23738C0, 16 bytes long.
Data: <h>7âÇ > 68 3E 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C7E236BFC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001C7E23736E0, 16 bytes long.
Data: <@>7âÇ > 40 3E 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C7E236C620, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001C7E2372EC0, 16 bytes long.
Data: < =7âÇ > 88 3D 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C7E2373B90, 16 bytes long.
Data: <`=7âÇ > 60 3D 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C7E2373320, 16 bytes long.
Data: <8=7âÇ > 38 3D 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C7E23731E0, 16 bytes long.
Data: < =7âÇ > 10 3D 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C7E2373A50, 16 bytes long.
Data: <è<7âÇ > E8 3C 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C7E2373A00, 16 bytes long.
Data: <À<7âÇ > C0 3C 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C7E2373870, 16 bytes long.
Data: <À¤6âÇ > C0 A4 36 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C7E236A4C0, 40 bytes long.
Data: <p87âÇ @½ äÇ > 70 38 37 E2 C7 01 00 00 40 BD 02 E4 C7 01 00 00
{259} normal block at 0x000001C7E2372D30, 16 bytes long.
Data: < <7âÇ > A0 3C 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C7E2373640, 16 bytes long.
Data: <x<7âÇ > 78 3C 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C7E236BCC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001C7E2373000, 16 bytes long.
Data: <P<7âÇ > 50 3C 37 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C7E2373C50, 992 bytes long.
Data: < 07âÇ À¼6âÇ > 00 30 37 E2 C7 01 00 00 C0 BC 36 E2 C7 01 00 00
{91} normal block at 0x000001C7E236BD80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001C7E2365990, 16 bytes long.
Data: <ð¦6âÇ > F0 A6 36 E2 C7 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001C7E236A6F0, 40 bytes long.
Data: < Y6âÇ ½6âÇ > 90 59 36 E2 C7 01 00 00 80 BD 36 E2 C7 01 00 00
{68} normal block at 0x000001C7E23654E0, 16 bytes long.
Data: < êù\÷ > 80 EA F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C7E2365F80, 16 bytes long.
Data: <@éù\÷ > 40 E9 F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C7E2365A80, 16 bytes long.
Data: <øWö\÷ > F8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C7E2365800, 16 bytes long.
Data: <ØWö\÷ > D8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C7E23660C0, 16 bytes long.
Data: <P ö\÷ > 50 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C7E2365B20, 16 bytes long.
Data: <0 ö\÷ > 30 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C7E2365490, 16 bytes long.
Data: <à ö\÷ > E0 02 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C7E2365350, 16 bytes long.
Data: < ö\÷ > 10 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C7E23653F0, 16 bytes long.
Data: <p ö\÷ > 70 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C7E2365AD0, 16 bytes long.
Data: < Àô\÷ > 18 C0 F4 5C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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