Task 38644997
| Name | shp2_A26_A19_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8717_6 |
| Workunit | 31589767 |
| Created | 11 May 2026, 13:22:49 UTC |
| Sent | 11 May 2026, 13:22:50 UTC |
| Report deadline | 16 May 2026, 13:22:50 UTC |
| Received | 11 May 2026, 15:55:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 540129 |
| Run time | 2 hours 31 min 34 sec |
| CPU time | 2 hours 24 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,534.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 911.09 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke kj�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:24:47 (35664): wrapper (7.9.26016): starting
15:24:47 (35664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
15:24:49 (35664): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:24:49 (35664): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\5\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
17:54:33 (35664): C:/Windows/system32/cmd.exe exited; CPU time 8675.093750
17:54:33 (35664): app exit status: 0x16
17:54:33 (35664): 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: 221903239 bytes.
Dumping objects ->
{3835578} normal block at 0x00000184999149A0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835567} normal block at 0x00000184999144D0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x00000184999148C0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835545} normal block at 0x0000018499914620, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x0000018497B64F20, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835503} normal block at 0x000001849995FB40, 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) : {3835490} normal block at 0x0000018497B5C110, 8 bytes long.
Data: < „ > 00 00 06 98 84 01 00 00
{3833971} normal block at 0x0000018497B5C4D0, 8 bytes long.
Data: <p»ž „ > 70 BB 9E 99 84 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000018497B56270, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000018497B539F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000018497B6CAC0, 16 bytes long.
Data: < Ó¶—„ > 08 D3 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000018497B6C980, 16 bytes long.
Data: <àÒ¶—„ > E0 D2 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000018497B644F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000018497B6CF70, 16 bytes long.
Data: <¸Ò¶—„ > B8 D2 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018497B6C9D0, 16 bytes long.
Data: < Ò¶—„ > 90 D2 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018497B6C930, 16 bytes long.
Data: <hÒ¶—„ > 68 D2 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018497B6C840, 16 bytes long.
Data: <@Ò¶—„ > 40 D2 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018497B650E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000018497B6C3E0, 16 bytes long.
Data: <È(µ—„ > C8 28 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018497B63E30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000018497B6C390, 16 bytes long.
Data: < (µ—„ > A0 28 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018497B6CE30, 16 bytes long.
Data: <x(µ—„ > 78 28 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018497B6C700, 16 bytes long.
Data: <P(µ—„ > 50 28 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018497B6CF20, 16 bytes long.
Data: <((µ—„ > 28 28 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018497B6C8E0, 16 bytes long.
Data: < (µ—„ > 00 28 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018497B6CC00, 16 bytes long.
Data: <Ø'µ—„ > D8 27 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018497B64610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000018497B6CB10, 16 bytes long.
Data: <°'µ—„ > B0 27 B5 97 84 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018497B527B0, 320 bytes long.
Data: < ˶—„ F¶—„ > 10 CB B6 97 84 01 00 00 10 46 B6 97 84 01 00 00
{281} normal block at 0x0000018497B6CA70, 16 bytes long.
Data: < Ò¶—„ > 20 D2 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018497B6C6B0, 16 bytes long.
Data: <øѶ—„ > F8 D1 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018497B643D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000018497B6C480, 16 bytes long.
Data: <ÐѶ—„ > D0 D1 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018497B64370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000018497B6C890, 16 bytes long.
Data: < Ѷ—„ > 18 D1 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018497B6C7F0, 16 bytes long.
Data: <ðж—„ > F0 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018497B6C340, 16 bytes long.
Data: <Èж—„ > C8 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018497B6C7A0, 16 bytes long.
Data: < Ð¶—„ > A0 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018497B6CED0, 16 bytes long.
Data: <xж—„ > 78 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018497B6CD40, 16 bytes long.
Data: <Pж—„ > 50 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018497B6C660, 16 bytes long.
Data: <pP¶—„ > 70 50 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018497B65070, 40 bytes long.
Data: <`ƶ—„ @û• „ > 60 C6 B6 97 84 01 00 00 40 FB 95 99 84 01 00 00
{267} normal block at 0x0000018497B6C570, 16 bytes long.
Data: <0ж—„ > 30 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018497B6C610, 16 bytes long.
Data: < ж—„ > 08 D0 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018497B63CB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000018497B6CB60, 16 bytes long.
Data: <à϶—„ > E0 CF B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018497B6CFE0, 992 bytes long.
Data: <`˶—„ °<¶—„ > 60 CB B6 97 84 01 00 00 B0 3C B6 97 84 01 00 00
{99} normal block at 0x0000018497B64A30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000018497B5BF80, 16 bytes long.
Data: < P¶—„ > 00 50 B6 97 84 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000018497B65000, 40 bytes long.
Data: < ¿µ—„ 0J¶—„ > 80 BF B5 97 84 01 00 00 30 4A B6 97 84 01 00 00
{76} normal block at 0x0000018497B5BBC0, 16 bytes long.
Data: < ê5!÷ > 80 EA 35 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000018497B5BF30, 16 bytes long.
Data: <@é5!÷ > 40 E9 35 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000018497B5B8A0, 16 bytes long.
Data: <øW2!÷ > F8 57 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018497B5B990, 16 bytes long.
Data: <ØW2!÷ > D8 57 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018497B5B850, 16 bytes long.
Data: <P 2!÷ > 50 04 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018497B5BAD0, 16 bytes long.
Data: <0 2!÷ > 30 04 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018497B5C430, 16 bytes long.
Data: <à 2!÷ > E0 02 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018497B5B760, 16 bytes long.
Data: < 2!÷ > 10 04 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018497B5BFD0, 16 bytes long.
Data: <p 2!÷ > 70 04 32 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018497B5BD50, 16 bytes long.
Data: < À0!÷ > 18 C0 30 21 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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