Task 38602514
| Name | p38_A07_A23_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND0728_0 |
| Workunit | 31556916 |
| Created | 10 Apr 2026, 3:01:05 UTC |
| Sent | 10 Apr 2026, 3:01:08 UTC |
| Report deadline | 15 Apr 2026, 3:01:08 UTC |
| Received | 10 Apr 2026, 3:43:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535175 |
| Run time | 38 min 42 sec |
| CPU time | 25 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,344.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 611.64 MB |
| Peak swap size | 6.72 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
21:04:17 (16028): wrapper (7.9.26016): starting
21:04:17 (16028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
21:04:20 (16028): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:04:20 (16028): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
21:40:50 (16028): C:/Windows/system32/cmd.exe exited; CPU time 1534.609375
21:40:50 (16028): app exit status: 0x16
21:40:50 (16028): 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: 8479215 bytes.
Dumping objects ->
{3835397} normal block at 0x0000027988E12440, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x0000027988E12BB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x0000027988E12600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835364} normal block at 0x0000027988E12590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x0000027988E128A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835322} normal block at 0x0000027988EBBCC0, 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) : {3835309} normal block at 0x0000027987326640, 8 bytes long.
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Data: <`6á y > 60 36 E1 88 79 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000027987330100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002798731AE60, 80 bytes long.
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Data: < 73‡y > 20 37 33 87 79 02 00 00 00 00 00 00 00 00 00 00
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Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000027987331BE0, 16 bytes long.
Data: < Å2‡y > 18 C5 32 87 79 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002798732C8E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000027987331B90, 16 bytes long.
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{276} normal block at 0x0000027987331C80, 16 bytes long.
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{275} normal block at 0x0000027987331FA0, 16 bytes long.
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{274} normal block at 0x0000027987331640, 16 bytes long.
Data: <xÄ2‡y > 78 C4 32 87 79 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000279873313C0, 16 bytes long.
Data: <PÄ2‡y > 50 C4 32 87 79 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027987331370, 16 bytes long.
Data: <(Ä2‡y > 28 C4 32 87 79 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002798732D2A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000027987331B40, 16 bytes long.
Data: < Ä2‡y > 00 C4 32 87 79 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002798732C400, 320 bytes long.
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{268} normal block at 0x00000279873310A0, 16 bytes long.
Data: <`63‡y > 60 36 33 87 79 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027987331AA0, 16 bytes long.
Data: <863‡y > 38 36 33 87 79 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002798732D5A0, 32 bytes long.
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Data: < 63‡y > 10 36 33 87 79 02 00 00 00 00 00 00 00 00 00 00
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Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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Data: <X53‡y > 58 35 33 87 79 02 00 00 00 00 00 00 00 00 00 00
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Data: <053‡y > 30 35 33 87 79 02 00 00 00 00 00 00 00 00 00 00
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{259} normal block at 0x00000279873310F0, 16 bytes long.
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Data: < 43‡y > 90 34 33 87 79 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000027987331DC0, 16 bytes long.
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{255} normal block at 0x000002798732B770, 40 bytes long.
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{252} normal block at 0x000002798732CE80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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Data: < 43‡y > 20 34 33 87 79 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000027987333420, 992 bytes long.
Data: <0 3‡y Î2‡y > 30 1C 33 87 79 02 00 00 80 CE 32 87 79 02 00 00
{86} normal block at 0x000002798732D600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000027987326690, 16 bytes long.
Data: <P±2‡y > 50 B1 32 87 79 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000002798732B150, 40 bytes long.
Data: < f2‡y Ö2‡y > 90 66 32 87 79 02 00 00 00 D6 32 87 79 02 00 00
{63} normal block at 0x0000027987327220, 16 bytes long.
Data: < ê ‰÷ > 80 EA 09 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027987327130, 16 bytes long.
Data: <@é ‰÷ > 40 E9 09 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027987326BE0, 16 bytes long.
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{60} normal block at 0x0000027987326C30, 16 bytes long.
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{59} normal block at 0x0000027987326D20, 16 bytes long.
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{58} normal block at 0x0000027987326A00, 16 bytes long.
Data: <0 ‰÷ > 30 04 06 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000027987326B90, 16 bytes long.
Data: <à ‰÷ > E0 02 06 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000027987327180, 16 bytes long.
Data: < ‰÷ > 10 04 06 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000279873268C0, 16 bytes long.
Data: <p ‰÷ > 70 04 06 89 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000279873267D0, 16 bytes long.
Data: < À ‰÷ > 18 C0 04 89 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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