Task 38644697
| Name | shp2_A16_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9321_9 |
| Workunit | 31589670 |
| Created | 9 May 2026, 7:30:28 UTC |
| Sent | 9 May 2026, 7:30:34 UTC |
| Report deadline | 14 May 2026, 7:30:34 UTC |
| Received | 9 May 2026, 12:07:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 4 hours 25 min 1 sec |
| CPU time | 4 hours 25 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,011.85 MB |
| Peak swap size | 13.95 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:45:46 (20464): wrapper (7.9.26016): starting
00:45:46 (20464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
00:45:51 (20464): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:45:51 (20464): 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
05:05:57 (20464): C:/Windows/system32/cmd.exe exited; CPU time 15901.953125
05:05:57 (20464): app exit status: 0x16
05:05:57 (20464): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 197219415 bytes.
Dumping objects ->
{3835322} normal block at 0x000001C70A7BCB20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x000001C70A7BC2D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001C70A7BC260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x000001C708AE4940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x000001C708AE47F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x000001C70A808BA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x000001C70A7309D0, 155 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) : {3835233} normal block at 0x000001C708ADAD20, 8 bytes long.
Data: < ü Ç > 00 00 FC 08 C7 01 00 00
{3834585} normal block at 0x000001C70A730810, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001C708ADA8C0, 8 bytes long.
Data: <0§° Ç > 30 A7 B0 08 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C708AE0E90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C708AD04D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C708AE60A0, 16 bytes long.
Data: <(e® Ç > 28 65 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C708AE5A10, 16 bytes long.
Data: < e® Ç > 00 65 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C708AE0360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C708AE5E70, 16 bytes long.
Data: <Ød® Ç > D8 64 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C708AE5B00, 16 bytes long.
Data: <°d® Ç > B0 64 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C708AE5470, 16 bytes long.
Data: < d® Ç > 88 64 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C708AE6050, 16 bytes long.
Data: <`d® Ç > 60 64 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C708AE4D30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C708AE5C90, 16 bytes long.
Data: <øŽ­ Ç > F8 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C708AE0300, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C708AE5970, 16 bytes long.
Data: <ÐŽ­ Ç > D0 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C708AE5C40, 16 bytes long.
Data: <¨Ž­ Ç > A8 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C708AE5BA0, 16 bytes long.
Data: < Ž­ Ç > 80 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C708AE5600, 16 bytes long.
Data: <XŽ­ Ç > 58 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C708AE5920, 16 bytes long.
Data: <0Ž­ Ç > 30 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C708AE5420, 16 bytes long.
Data: < Ž­ Ç > 08 8E AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C708ADFA00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001C708AE53D0, 16 bytes long.
Data: <à ­ Ç > E0 8D AD 08 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C708AD8DE0, 320 bytes long.
Data: <ÐS® Ç ú­ Ç > D0 53 AE 08 C7 01 00 00 00 FA AD 08 C7 01 00 00
{276} normal block at 0x000001C708AE5E20, 16 bytes long.
Data: <@d® Ç > 40 64 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C708AE5830, 16 bytes long.
Data: < d® Ç > 18 64 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C708AE02A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C708AE5880, 16 bytes long.
Data: <ðc® Ç > F0 63 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C708ADFB80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C708AE5650, 16 bytes long.
Data: <8c® Ç > 38 63 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C708AE5DD0, 16 bytes long.
Data: < c® Ç > 10 63 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C708AE60F0, 16 bytes long.
Data: <èb® Ç > E8 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C708AE5CE0, 16 bytes long.
Data: <Àb® Ç > C0 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C708AE5D80, 16 bytes long.
Data: < b® Ç > 98 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C708AE5D30, 16 bytes long.
Data: <pb® Ç > 70 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C708AE5380, 16 bytes long.
Data: < J® Ç > 90 4A AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C708AE4A90, 40 bytes long.
Data: < S® Ç  ‹ Ç > 80 53 AE 08 C7 01 00 00 A0 8B 80 0A C7 01 00 00
{262} normal block at 0x000001C708AE58D0, 16 bytes long.
Data: <Pb® Ç > 50 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C708AE57E0, 16 bytes long.
Data: <(b® Ç > 28 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C708ADF9A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C708AE59C0, 16 bytes long.
Data: < b® Ç > 00 62 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C708AE6200, 992 bytes long.
Data: <ÀY® Ç  ù­ Ç > C0 59 AE 08 C7 01 00 00 A0 F9 AD 08 C7 01 00 00
{94} normal block at 0x000001C708AE0240, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C708ADA6E0, 16 bytes long.
Data: <`H® Ç > 60 48 AE 08 C7 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C708AE4860, 40 bytes long.
Data: <ভ Ç @ ® Ç > E0 A6 AD 08 C7 01 00 00 40 02 AE 08 C7 01 00 00
{71} normal block at 0x000001C708ADA640, 16 bytes long.
Data: < êí¶÷ > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C708ADACD0, 16 bytes long.
Data: <@éí¶÷ > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C708ADAC30, 16 bytes long.
Data: <øWê¶÷ > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C708ADAB40, 16 bytes long.
Data: <ØWê¶÷ > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C708ADA230, 16 bytes long.
Data: <P ê¶÷ > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C708ADA550, 16 bytes long.
Data: <0 ê¶÷ > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C708ADAAF0, 16 bytes long.
Data: <à ê¶÷ > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C708ADA500, 16 bytes long.
Data: < ê¶÷ > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C708ADAAA0, 16 bytes long.
Data: <p ê¶÷ > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C708ADABE0, 16 bytes long.
Data: < Àè¶÷ > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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