Task 38643174
| Name | shp2_A14_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3982_1 |
| Workunit | 31589665 |
| Created | 7 May 2026, 10:57:46 UTC |
| Sent | 7 May 2026, 10:57:52 UTC |
| Report deadline | 12 May 2026, 10:57:52 UTC |
| Received | 7 May 2026, 11:08:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535048 |
| Run time | 8 min 16 sec |
| CPU time | 6 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,358.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 768.68 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>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:58:53 (10176): wrapper (7.9.26016): starting
03:58:53 (10176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
03:58:55 (10176): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:58:55 (10176): 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
04:06:13 (10176): C:/Windows/system32/cmd.exe exited; CPU time 417.328125
04:06:13 (10176): app exit status: 0x16
04:06:13 (10176): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 5579859 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x0000028B3BF154C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x0000028B3BF153E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x0000028B3BF15370, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x0000028B3BF15300, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x0000028B3DC6B4F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x0000028B3DC7EF60, 102 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) : {3835227} normal block at 0x0000028B3BF0DC30, 8 bytes long.
Data: < K<‹ > 00 00 4B 3C 8B 02 00 00
{3834576} normal block at 0x0000028B3DC7ED50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x0000028B3BF0D460, 8 bytes long.
Data: <@Øï;‹ > 40 D8 EF 3B 8B 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028B3BF01700, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028B3BEFF4A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{291} normal block at 0x0000028B3BF15A70, 16 bytes long.
Data: <Pkñ;‹ > 50 6B F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028B3BF15DE0, 16 bytes long.
Data: <(kñ;‹ > 28 6B F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028B3BF16600, 16 bytes long.
Data: < kñ;‹ > 00 6B F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028B3BF156F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000028B3BF158E0, 16 bytes long.
Data: < ð;‹ > 98 02 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028B3BF11400, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000028B3BF16330, 16 bytes long.
Data: <p ð;‹ > 70 02 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028B3BF15BB0, 16 bytes long.
Data: <H ð;‹ > 48 02 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028B3BF15E80, 16 bytes long.
Data: < ð;‹ > 20 02 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028B3BF15A20, 16 bytes long.
Data: <ø ð;‹ > F8 01 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028B3BF16790, 16 bytes long.
Data: <Ð ð;‹ > D0 01 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028B3BF16560, 16 bytes long.
Data: <¨ ð;‹ > A8 01 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028B3BF11640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000028B3BF16650, 16 bytes long.
Data: < ð;‹ > 80 01 F0 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028B3BF00180, 320 bytes long.
Data: <Pfñ;‹ @ ñ;‹ > 50 66 F1 3B 8B 02 00 00 40 16 F1 3B 8B 02 00 00
{275} normal block at 0x0000028B3BF159D0, 16 bytes long.
Data: <àjñ;‹ > E0 6A F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028B3BF165B0, 16 bytes long.
Data: <¸jñ;‹ > B8 6A F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028B3BF110A0, 32 bytes long.
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Data: < jñ;‹ > 90 6A F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028B3BF11760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000028B3BF16510, 16 bytes long.
Data: <Øiñ;‹ > D8 69 F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028B3BF15980, 16 bytes long.
Data: <°iñ;‹ > B0 69 F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028B3BF162E0, 16 bytes long.
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{267} normal block at 0x0000028B3BF15E30, 16 bytes long.
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{266} normal block at 0x0000028B3BF15B60, 16 bytes long.
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{265} normal block at 0x0000028B3BF16240, 16 bytes long.
Data: < iñ;‹ > 10 69 F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028B3BF164C0, 16 bytes long.
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{262} normal block at 0x0000028B3BF15760, 40 bytes long.
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{261} normal block at 0x0000028B3BF16470, 16 bytes long.
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{260} normal block at 0x0000028B3BF16420, 16 bytes long.
Data: <Èhñ;‹ > C8 68 F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028B3BF119A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000028B3BF161A0, 16 bytes long.
Data: < hñ;‹ > A0 68 F1 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028B3BF168A0, 992 bytes long.
Data: < añ;‹   ñ;‹ > A0 61 F1 3B 8B 02 00 00 A0 19 F1 3B 8B 02 00 00
{93} normal block at 0x0000028B3BF11700, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000028B3BF0D820, 16 bytes long.
Data: <°Çï;‹ > B0 C7 EF 3B 8B 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000028B3BEFC7B0, 40 bytes long.
Data: < Øð;‹ ñ;‹ > 20 D8 F0 3B 8B 02 00 00 00 17 F1 3B 8B 02 00 00
{70} normal block at 0x0000028B3BF0D140, 16 bytes long.
Data: < ê“Çö > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028B3BF0DE10, 16 bytes long.
Data: <@é“Çö > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028B3BF0D410, 16 bytes long.
Data: <øW Çö > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028B3BF0D780, 16 bytes long.
Data: <ØW Çö > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028B3BF0D3C0, 16 bytes long.
Data: <P Çö > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028B3BF0D690, 16 bytes long.
Data: <0 Çö > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028B3BF0D640, 16 bytes long.
Data: <à Çö > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028B3BF0D730, 16 bytes long.
Data: < Çö > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028B3BF0DA50, 16 bytes long.
Data: <p Çö > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028B3BF0D230, 16 bytes long.
Data: < ÀŽÇö > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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