Task 38643261
| Name | shp2_A21_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0702_1 |
| Workunit | 31589728 |
| Created | 7 May 2026, 11:40:58 UTC |
| Sent | 7 May 2026, 11:41:10 UTC |
| Report deadline | 12 May 2026, 11:41:10 UTC |
| Received | 7 May 2026, 12:10:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 574909 |
| Run time | 20 min 33 sec |
| CPU time | 18 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,909.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.63 MB |
| Peak swap size | 5.29 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:49:13 (14124): wrapper (7.9.26016): starting
06:49:13 (14124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
06:49:15 (14124): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:49:15 (14124): 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
07:08:23 (14124): C:/Windows/system32/cmd.exe exited; CPU time 1088.921875
07:08:23 (14124): app exit status: 0x16
07:08:23 (14124): 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: 20981617 bytes.
Dumping objects ->
{3835202} normal block at 0x000001A495C6F080, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x000001A4940268F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000001A494026F10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835169} normal block at 0x000001A494026F80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x000001A494026C00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835127} normal block at 0x000001A495CB6C60, 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) : {3835114} normal block at 0x000001A49401F2F0, 8 bytes long.
Data: < ý“¤ > 00 00 FD 93 A4 01 00 00
{3833965} normal block at 0x000001A49401F2A0, 8 bytes long.
Data: < c ”¤ > A0 63 02 94 A4 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A494023770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A494018250, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001A494027880, 16 bytes long.
Data: <Ȇ ”¤ > C8 86 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A494027830, 16 bytes long.
Data: < † ”¤ > A0 86 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A494021280, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <x† ”¤ > 78 86 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A494027C90, 16 bytes long.
Data: <P† ”¤ > 50 86 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A494027380, 16 bytes long.
Data: <(† ”¤ > 28 86 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A494027FB0, 16 bytes long.
Data: < † ”¤ > 00 86 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A494026DC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001A494027A60, 16 bytes long.
Data: <(· ”¤ > 28 B7 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A494021580, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001A494027F60, 16 bytes long.
Data: < · ”¤ > 00 B7 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A494027290, 16 bytes long.
Data: <ض ”¤ > D8 B6 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A494027600, 16 bytes long.
Data: <°¶ ”¤ > B0 B6 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A494027EC0, 16 bytes long.
Data: < ¶ ”¤ > 88 B6 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A494027CE0, 16 bytes long.
Data: <`¶ ”¤ > 60 B6 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A4940277E0, 16 bytes long.
Data: <8¶ ”¤ > 38 B6 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A4940209E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001A494027F10, 16 bytes long.
Data: < ¶ ”¤ > 10 B6 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A49400B610, 320 bytes long.
Data: < ”¤ à ”¤ > 10 7F 02 94 A4 01 00 00 E0 09 02 94 A4 01 00 00
{278} normal block at 0x000001A494027E70, 16 bytes long.
Data: <à… ”¤ > E0 85 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A494027790, 16 bytes long.
Data: <¸… ”¤ > B8 85 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A4940211C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001A494027E20, 16 bytes long.
Data: < … ”¤ > 90 85 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A494021520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001A494027D80, 16 bytes long.
Data: <Ø„ ”¤ > D8 84 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A4940276F0, 16 bytes long.
Data: <°„ ”¤ > B0 84 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A494028050, 16 bytes long.
Data: < „ ”¤ > 88 84 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A494027330, 16 bytes long.
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{269} normal block at 0x000001A494027A10, 16 bytes long.
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{268} normal block at 0x000001A4940279C0, 16 bytes long.
Data: < „ ”¤ > 10 84 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A494027740, 16 bytes long.
Data: <`i ”¤ > 60 69 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A494026960, 40 bytes long.
Data: <@w ”¤ `lË•¤ > 40 77 02 94 A4 01 00 00 60 6C CB 95 A4 01 00 00
{264} normal block at 0x000001A4940278D0, 16 bytes long.
Data: <ðƒ ”¤ > F0 83 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A4940275B0, 16 bytes long.
Data: <ȃ ”¤ > C8 83 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A494020C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001A4940272E0, 16 bytes long.
Data: < ƒ ”¤ > A0 83 02 94 A4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A4940283A0, 992 bytes long.
Data: <àr ”¤ ”¤ > E0 72 02 94 A4 01 00 00 20 0C 02 94 A4 01 00 00
{96} normal block at 0x000001A494020BC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001A49401F980, 16 bytes long.
Data: < 𠔤 > 00 F0 00 94 A4 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A49400F000, 40 bytes long.
Data: < ù ”¤ À ”¤ > 80 F9 01 94 A4 01 00 00 C0 0B 02 94 A4 01 00 00
{73} normal block at 0x000001A49401F480, 16 bytes long.
Data: < êHQö > 80 EA 48 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A49401F1B0, 16 bytes long.
Data: <@éHQö > 40 E9 48 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A49401F110, 16 bytes long.
Data: <øWEQö > F8 57 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A49401F250, 16 bytes long.
Data: <ØWEQö > D8 57 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A49401F520, 16 bytes long.
Data: <P EQö > 50 04 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A49401F840, 16 bytes long.
Data: <0 EQö > 30 04 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A49401FCF0, 16 bytes long.
Data: <à EQö > E0 02 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A49401F160, 16 bytes long.
Data: < EQö > 10 04 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A49401F3E0, 16 bytes long.
Data: <p EQö > 70 04 45 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A49401FA70, 16 bytes long.
Data: < ÀCQö > 18 C0 43 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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