Task 38644117
| Name | shp2_A26_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4430_2 |
| Workunit | 31589763 |
| Created | 8 May 2026, 4:40:57 UTC |
| Sent | 8 May 2026, 4:40:58 UTC |
| Report deadline | 13 May 2026, 4:40:58 UTC |
| Received | 8 May 2026, 5:07:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 626715 |
| Run time | 13 min 37 sec |
| CPU time | 11 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,882.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 707.25 MB |
| Peak swap size | 5.34 GB |
| Peak disk usage | 3.06 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>
23:54:21 (29120): wrapper (7.9.26016): starting
23:54:21 (29120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
23:54:29 (29120): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:54:29 (29120): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
00:06:37 (29120): C:/Windows/system32/cmd.exe exited; CPU time 699.359375
00:06:37 (29120): app exit status: 0x16
00:06:37 (29120): 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: 13484437 bytes.
Dumping objects ->
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Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x0000022EFDE65340, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x0000022EFDE650A0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835172} normal block at 0x0000022EFDE65030, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835161} normal block at 0x0000022EFDE64FC0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835130} normal block at 0x0000022EFFB86AB0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x0000022EFDE5D650, 8 bytes long.
Data: < Gþ. > 00 00 47 FE 2E 02 00 00
{3833959} normal block at 0x0000022EFDE5E140, 8 bytes long.
Data: <ðÙäý. > F0 D9 E4 FD 2E 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022EFDE50B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000022EFDE65E10, 16 bytes long.
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{294} normal block at 0x0000022EFDE664A0, 16 bytes long.
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{293} normal block at 0x0000022EFDE60170, 32 bytes long.
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{291} normal block at 0x0000022EFDE669A0, 16 bytes long.
Data: <`mæý. > 60 6D E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022EFDE66310, 16 bytes long.
Data: <8mæý. > 38 6D E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022EFDE660E0, 16 bytes long.
Data: < mæý. > 10 6D E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022EFDE652D0, 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 0x0000022EFDE662C0, 16 bytes long.
Data: <Hõäý. > 48 F5 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022EFDE60110, 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 0x0000022EFDE66540, 16 bytes long.
Data: < õäý. > 20 F5 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022EFDE66090, 16 bytes long.
Data: <øôäý. > F8 F4 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022EFDE65C80, 16 bytes long.
Data: <Ðôäý. > D0 F4 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022EFDE66680, 16 bytes long.
Data: <¨ôäý. > A8 F4 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022EFDE66950, 16 bytes long.
Data: < ôäý. > 80 F4 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022EFDE65EB0, 16 bytes long.
Data: <Xôäý. > 58 F4 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022EFDE600B0, 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 0x0000022EFDE65E60, 16 bytes long.
Data: <0ôäý. > 30 F4 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022EFDE4F430, 320 bytes long.
Data: <`^æý. ° æý. > 60 5E E6 FD 2E 02 00 00 B0 00 E6 FD 2E 02 00 00
{275} normal block at 0x0000022EFDE65FF0, 16 bytes long.
Data: <ðlæý. > F0 6C E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022EFDE65D70, 16 bytes long.
Data: <Èlæý. > C8 6C E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022EFDE5F990, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000022EFDE66860, 16 bytes long.
Data: < læý. > A0 6C E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022EFDE606B0, 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 0x0000022EFDE665E0, 16 bytes long.
Data: <èkæý. > E8 6B E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022EFDE668B0, 16 bytes long.
Data: <Àkæý. > C0 6B E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022EFDE666D0, 16 bytes long.
Data: < kæý. > 98 6B E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022EFDE66A40, 16 bytes long.
Data: <pkæý. > 70 6B E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022EFDE66270, 16 bytes long.
Data: <Hkæý. > 48 6B E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022EFDE65DC0, 16 bytes long.
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{263} normal block at 0x0000022EFDE66770, 16 bytes long.
Data: < Qæý. > 10 51 E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022EFDE65110, 40 bytes long.
Data: <pgæý. °j¸ÿ. > 70 67 E6 FD 2E 02 00 00 B0 6A B8 FF 2E 02 00 00
{261} normal block at 0x0000022EFDE65B40, 16 bytes long.
Data: < kæý. > 00 6B E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022EFDE65FA0, 16 bytes long.
Data: <Øjæý. > D8 6A E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022EFDE5F810, 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 0x0000022EFDE66810, 16 bytes long.
Data: <°jæý. > B0 6A E6 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022EFDE66AB0, 992 bytes long.
Data: < hæý. øåý. > 10 68 E6 FD 2E 02 00 00 10 F8 E5 FD 2E 02 00 00
{93} normal block at 0x0000022EFDE5FBD0, 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 0x0000022EFDE5D7E0, 16 bytes long.
Data: <Àðäý. > C0 F0 E4 FD 2E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022EFDE4F0C0, 40 bytes long.
Data: <à×åý. Ðûåý. > E0 D7 E5 FD 2E 02 00 00 D0 FB E5 FD 2E 02 00 00
{70} normal block at 0x0000022EFDE5D830, 16 bytes long.
Data: < ê M÷ > 80 EA 14 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022EFDE5D9C0, 16 bytes long.
Data: <@é M÷ > 40 E9 14 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022EFDE5D4C0, 16 bytes long.
Data: <øW M÷ > F8 57 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022EFDE5D600, 16 bytes long.
Data: <ØW M÷ > D8 57 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022EFDE5D8D0, 16 bytes long.
Data: <P M÷ > 50 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022EFDE5D880, 16 bytes long.
Data: <0 M÷ > 30 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022EFDE5D920, 16 bytes long.
Data: <à M÷ > E0 02 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022EFDE5D790, 16 bytes long.
Data: < M÷ > 10 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022EFDE5E1E0, 16 bytes long.
Data: <p M÷ > 70 04 11 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022EFDE5D510, 16 bytes long.
Data: < À M÷ > 18 C0 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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