Task 38643833
| Name | shp2_A11_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3174_2 |
| Workunit | 31589644 |
| Created | 7 May 2026, 20:21:47 UTC |
| Sent | 7 May 2026, 20:21:51 UTC |
| Report deadline | 12 May 2026, 20:21:51 UTC |
| Received | 8 May 2026, 2:02:03 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648094 |
| Run time | 34 min 34 sec |
| CPU time | 34 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.11 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:28:46 (4360): wrapper (7.9.26016): starting
20:28:46 (4360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
20:28:47 (4360): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:28:47 (4360): 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
21:01:39 (4360): C:/Windows/system32/cmd.exe exited; CPU time 2074.921875
21:01:39 (4360): app exit status: 0x16
21:01:39 (4360): 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: 23063335 bytes.
Dumping objects ->
{3835567} normal block at 0x00000241D7B92D70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x00000241D7B93010, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x00000241D7B929F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x00000241D7B92A60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x00000241D7B92BB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x00000241D9852F00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x00000241D9802160, 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) : {3835478} normal block at 0x00000241D7B8D9E0, 8 bytes long.
Data: < ØA > 00 00 09 D8 41 02 00 00
{3834701} normal block at 0x00000241D98023C0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x00000241D7B8D4E0, 8 bytes long.
Data: < Õ·×A > 20 D5 B7 D7 41 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000241D7B813D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000241D7B7E910, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000241D7B94420, 16 bytes long.
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{290} normal block at 0x00000241D7B90700, 32 bytes long.
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{289} normal block at 0x00000241D7B94380, 16 bytes long.
Data: <¨L¹×A > A8 4C B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000241D7B93CF0, 16 bytes long.
Data: < L¹×A > 80 4C B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000241D7B942E0, 16 bytes long.
Data: <XL¹×A > 58 4C B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000241D7B94150, 16 bytes long.
Data: <0L¹×A > 30 4C B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000241D7B7DA50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000241D7B93F20, 16 bytes long.
Data: < ¸×A > 98 0A B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000241D7B904C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000241D7B941F0, 16 bytes long.
Data: <p ¸×A > 70 0A B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000241D7B94290, 16 bytes long.
Data: <H ¸×A > 48 0A B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000241D7B93980, 16 bytes long.
Data: < ¸×A > 20 0A B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000241D7B93CA0, 16 bytes long.
Data: <ø ¸×A > F8 09 B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000241D7B93ED0, 16 bytes long.
Data: <Ð ¸×A > D0 09 B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000241D7B94100, 16 bytes long.
Data: <¨ ¸×A > A8 09 B8 D7 41 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000241D7B903A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000241D7B93C50, 16 bytes long.
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{273} normal block at 0x00000241D7B80980, 320 bytes long.
Data: <P<¹×A   ¹×A > 50 3C B9 D7 41 02 00 00 A0 03 B9 D7 41 02 00 00
{272} normal block at 0x00000241D7B94010, 16 bytes long.
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{271} normal block at 0x00000241D7B93C00, 16 bytes long.
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{270} normal block at 0x00000241D7B91000, 32 bytes long.
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{269} normal block at 0x00000241D7B93E30, 16 bytes long.
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{268} normal block at 0x00000241D7B90DC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000241D7B93BB0, 16 bytes long.
Data: < K¹×A > 08 4B B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000241D7B937F0, 16 bytes long.
Data: <àJ¹×A > E0 4A B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000241D7B93F70, 16 bytes long.
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{263} normal block at 0x00000241D7B93B60, 16 bytes long.
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{262} normal block at 0x00000241D7B93750, 16 bytes long.
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{260} normal block at 0x00000241D7B93D90, 16 bytes long.
Data: < Ä·×A > 20 C4 B7 D7 41 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000241D7B7C420, 40 bytes long.
Data: < =¹×A /…ÙA > 90 3D B9 D7 41 02 00 00 00 2F 85 D9 41 02 00 00
{258} normal block at 0x00000241D7B93E80, 16 bytes long.
Data: < J¹×A > 20 4A B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000241D7B93B10, 16 bytes long.
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{256} normal block at 0x00000241D7B908E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000241D7B93FC0, 16 bytes long.
Data: <ÐI¹×A > D0 49 B9 D7 41 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000241D7B949D0, 992 bytes long.
Data: <À?¹×A à ¹×A > C0 3F B9 D7 41 02 00 00 E0 08 B9 D7 41 02 00 00
{90} normal block at 0x00000241D7B90FA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000241D7B8D0D0, 16 bytes long.
Data: < ®·×A > A0 AE B7 D7 41 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000241D7B7AEA0, 40 bytes long.
Data: <Ðи×A   ¹×A > D0 D0 B8 D7 41 02 00 00 A0 0F B9 D7 41 02 00 00
{67} normal block at 0x00000241D7B8D080, 16 bytes long.
Data: < ê+Åö > 80 EA 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000241D7B8D940, 16 bytes long.
Data: <@é+Åö > 40 E9 2B C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000241D7B8D530, 16 bytes long.
Data: <øW(Åö > F8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000241D7B8CD60, 16 bytes long.
Data: <ØW(Åö > D8 57 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000241D7B8CF90, 16 bytes long.
Data: <P (Åö > 50 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000241D7B8CE00, 16 bytes long.
Data: <0 (Åö > 30 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000241D7B8CFE0, 16 bytes long.
Data: <à (Åö > E0 02 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000241D7B8D490, 16 bytes long.
Data: < (Åö > 10 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000241D7B8D120, 16 bytes long.
Data: <p (Åö > 70 04 28 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000241D7B8CD10, 16 bytes long.
Data: < À&Åö > 18 C0 26 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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