Task 38643137
| Name | shp2_A24_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0678_0 |
| Workunit | 31589750 |
| Created | 7 May 2026, 10:48:01 UTC |
| Sent | 7 May 2026, 10:48:14 UTC |
| Report deadline | 12 May 2026, 10:48:14 UTC |
| Received | 7 May 2026, 12:43:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647993 |
| Run time | 2 min 28 sec |
| CPU time | 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,286.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 803.77 MB |
| Peak swap size | 10.35 GB |
| Peak disk usage | 1.42 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>
06:39:56 (164120): wrapper (7.9.26016): starting
06:39:56 (164120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
06:39:58 (164120): Library/usr/bin/tar.exe exited; CPU time 0.046875
06:39:58 (164120): 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
06:41:20 (164120): C:/Windows/system32/cmd.exe exited; CPU time 56.828125
06:41:20 (164120): app exit status: 0x16
06:41:20 (164120): 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: 2106551 bytes.
Dumping objects ->
{3835235} normal block at 0x000001C735A7DC50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001C735A7D6A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000001C735A7D2B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835202} normal block at 0x000001C735A7D4E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x000001C735A7DE80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835160} normal block at 0x000001C73783E3A0, 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) : {3835147} normal block at 0x000001C735A4ED00, 8 bytes long.
Data: < 6Ç > 00 00 0D 36 C7 01 00 00
{3833961} normal block at 0x000001C735A4F520, 8 bytes long.
Data: <  ¥5Ç > A0 98 A5 35 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C735A4C530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C735A429F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C735A5A7E0, 16 bytes long.
Data: <x°¥5Ç > 78 B0 A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C735A5A380, 16 bytes long.
Data: <P°¥5Ç > 50 B0 A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C735A54F10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C735A5ABF0, 16 bytes long.
Data: <(°¥5Ç > 28 B0 A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C735A5AB50, 16 bytes long.
Data: < °¥5Ç > 00 B0 A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C735A5A790, 16 bytes long.
Data: <د¥5Ç > D8 AF A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C735A5A740, 16 bytes long.
Data: <°¯¥5Ç > B0 AF A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C735A52C50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C735A5A1A0, 16 bytes long.
Data: < A¤5Ç > 18 41 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C735A54310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C735A5A010, 16 bytes long.
Data: <ð@¤5Ç > F0 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C735A5A6F0, 16 bytes long.
Data: <È@¤5Ç > C8 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C735A5AAB0, 16 bytes long.
Data: < @¤5Ç > A0 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C735A59E30, 16 bytes long.
Data: <x@¤5Ç > 78 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C735A59D90, 16 bytes long.
Data: <P@¤5Ç > 50 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C735A5A650, 16 bytes long.
Data: <(@¤5Ç > 28 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C735A54EB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001C735A5A600, 16 bytes long.
Data: < @¤5Ç > 00 40 A4 35 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C735A44000, 320 bytes long.
Data: < ¦¥5Ç °N¥5Ç > 00 A6 A5 35 C7 01 00 00 B0 4E A5 35 C7 01 00 00
{276} normal block at 0x000001C735A5ABA0, 16 bytes long.
Data: < ¯¥5Ç > 90 AF A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C735A5A150, 16 bytes long.
Data: <h¯¥5Ç > 68 AF A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C735A548B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C735A5AB00, 16 bytes long.
Data: <@¯¥5Ç > 40 AF A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C735A54DF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C735A5A240, 16 bytes long.
Data: < ®¥5Ç > 88 AE A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C735A5A560, 16 bytes long.
Data: <`®¥5Ç > 60 AE A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C735A5A330, 16 bytes long.
Data: <8®¥5Ç > 38 AE A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C735A5AA60, 16 bytes long.
Data: < ®¥5Ç > 10 AE A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C735A5A6A0, 16 bytes long.
Data: <è­¥5Ç > E8 AD A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C735A5A470, 16 bytes long.
Data: <À­¥5Ç > C0 AD A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C735A5A5B0, 16 bytes long.
Data: <°0¥5Ç > B0 30 A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C735A530B0, 40 bytes long.
Data: <°¥¥5Ç  ãƒ7Ç > B0 A5 A5 35 C7 01 00 00 A0 E3 83 37 C7 01 00 00
{262} normal block at 0x000001C735A5AA10, 16 bytes long.
Data: < ­¥5Ç > A0 AD A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C735A5A510, 16 bytes long.
Data: <x­¥5Ç > 78 AD A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C735A542B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C735A5A8D0, 16 bytes long.
Data: <P­¥5Ç > 50 AD A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C735A5AD50, 992 bytes long.
Data: <Ш¥5Ç °B¥5Ç > D0 A8 A5 35 C7 01 00 00 B0 42 A5 35 C7 01 00 00
{94} normal block at 0x000001C735A54850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C735A4F2A0, 16 bytes long.
Data: <À,¥5Ç > C0 2C A5 35 C7 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C735A52CC0, 40 bytes long.
Data: < ò¤5Ç PH¥5Ç > A0 F2 A4 35 C7 01 00 00 50 48 A5 35 C7 01 00 00
{71} normal block at 0x000001C735A4F200, 16 bytes long.
Data: < êÿÇ÷ > 80 EA FF C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C735A4F7F0, 16 bytes long.
Data: <@éÿÇ÷ > 40 E9 FF C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C735A4F750, 16 bytes long.
Data: <øWüÇ÷ > F8 57 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C735A4EE90, 16 bytes long.
Data: <ØWüÇ÷ > D8 57 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C735A4F1B0, 16 bytes long.
Data: <P üÇ÷ > 50 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C735A4EFD0, 16 bytes long.
Data: <0 üÇ÷ > 30 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C735A4F700, 16 bytes long.
Data: <à üÇ÷ > E0 02 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C735A4F2F0, 16 bytes long.
Data: < üÇ÷ > 10 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C735A4F0C0, 16 bytes long.
Data: <p üÇ÷ > 70 04 FC C7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C735A4EF80, 16 bytes long.
Data: < ÀúÇ÷ > 18 C0 FA C7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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