Task 38638009
| Name | tnks2_A18_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1451_4 |
| Workunit | 31585289 |
| Created | 29 Apr 2026, 23:34:29 UTC |
| Sent | 29 Apr 2026, 23:34:44 UTC |
| Report deadline | 4 May 2026, 23:34:44 UTC |
| Received | 30 Apr 2026, 15:09:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617107 |
| Run time | 8 min |
| CPU time | 2 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,352.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 527.63 MB |
| Peak swap size | 8.09 GB |
| Peak disk usage | 3.08 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>
11:03:45 (60896): wrapper (7.9.26016): starting
11:03:45 (60896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
11:03:47 (60896): Library/usr/bin/tar.exe exited; CPU time 0.187500
11:03:47 (60896): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
11:07:39 (60896): C:/Windows/system32/cmd.exe exited; CPU time 145.015625
11:07:39 (60896): app exit status: 0x16
11:07:39 (60896): 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: 3927673 bytes.
Dumping objects ->
{3835487} normal block at 0x000001CBBF97C7A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835476} normal block at 0x000001CBBF97C8F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835465} normal block at 0x000001CBBF97CB90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835454} normal block at 0x000001CBBDBB45F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835443} normal block at 0x000001CBBDBB4A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835412} normal block at 0x000001CBBF9C5680, 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) : {3835399} normal block at 0x000001CBBDBAD0B0, 8 bytes long.
Data: < ¾Ë > 00 00 0D BE CB 01 00 00
{3833959} normal block at 0x000001CBBDBACD40, 8 bytes long.
Data: < ¤ ¿Ë > 80 A4 9D BF CB 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CBBDBA17D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CBBDB9EB40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001CBBDBB5450, 16 bytes long.
Data: <(c»½Ë > 28 63 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CBBDBB5950, 16 bytes long.
Data: < c»½Ë > 00 63 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CBBDBB1230, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001CBBDBB5DB0, 16 bytes long.
Data: <Øb»½Ë > D8 62 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CBBDBB5590, 16 bytes long.
Data: <°b»½Ë > B0 62 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CBBDBB5860, 16 bytes long.
Data: < b»½Ë > 88 62 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CBBDBB5090, 16 bytes long.
Data: <`b»½Ë > 60 62 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CBBDBB4430, 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 0x000001CBBDBB57C0, 16 bytes long.
Data: <(&º½Ë > 28 26 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CBBDBB0DB0, 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 0x000001CBBDBB5770, 16 bytes long.
Data: < &º½Ë > 00 26 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CBBDBB58B0, 16 bytes long.
Data: <Ø%º½Ë > D8 25 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CBBDBB5040, 16 bytes long.
Data: <°%º½Ë > B0 25 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CBBDBB5720, 16 bytes long.
Data: < %º½Ë > 88 25 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CBBDBB5F90, 16 bytes long.
Data: <`%º½Ë > 60 25 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CBBDBB5F40, 16 bytes long.
Data: <8%º½Ë > 38 25 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CBBDBB1110, 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 0x000001CBBDBB5270, 16 bytes long.
Data: < %º½Ë > 10 25 BA BD CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CBBDBA2510, 320 bytes long.
Data: <pR»½Ë »½Ë > 70 52 BB BD CB 01 00 00 10 11 BB BD CB 01 00 00
{275} normal block at 0x000001CBBDBB5310, 16 bytes long.
Data: <@b»½Ë > 40 62 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CBBDBB5CC0, 16 bytes long.
Data: < b»½Ë > 18 62 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CBBDBB1170, 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 0x000001CBBDBB5A40, 16 bytes long.
Data: <ða»½Ë > F0 61 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CBBDBB0630, 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 0x000001CBBDBB5EA0, 16 bytes long.
Data: <8a»½Ë > 38 61 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CBBDBB51D0, 16 bytes long.
Data: < a»½Ë > 10 61 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CBBDBB5220, 16 bytes long.
Data: <è`»½Ë > E8 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CBBDBB5400, 16 bytes long.
Data: <À`»½Ë > C0 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CBBDBB5D60, 16 bytes long.
Data: < `»½Ë > 98 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CBBDBB5130, 16 bytes long.
Data: <p`»½Ë > 70 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CBBDBB5E50, 16 bytes long.
Data: <ÐF»½Ë > D0 46 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CBBDBB46D0, 40 bytes long.
Data: <P^»½Ë Vœ¿Ë > 50 5E BB BD CB 01 00 00 80 56 9C BF CB 01 00 00
{261} normal block at 0x000001CBBDBB56D0, 16 bytes long.
Data: <P`»½Ë > 50 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CBBDBB5D10, 16 bytes long.
Data: <(`»½Ë > 28 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CBBDBB0690, 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 0x000001CBBDBB53B0, 16 bytes long.
Data: < `»½Ë > 00 60 BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CBBDBB6000, 992 bytes long.
Data: <°S»½Ë »½Ë > B0 53 BB BD CB 01 00 00 90 06 BB BD CB 01 00 00
{93} normal block at 0x000001CBBDBB0C30, 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 0x000001CBBDBAD830, 16 bytes long.
Data: <0K»½Ë > 30 4B BB BD CB 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001CBBDBB4B30, 40 bytes long.
Data: <0غ½Ë 0 »½Ë > 30 D8 BA BD CB 01 00 00 30 0C BB BD CB 01 00 00
{70} normal block at 0x000001CBBDBACED0, 16 bytes long.
Data: < ê£ ö > 80 EA A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CBBDBACE80, 16 bytes long.
Data: <@é£ ö > 40 E9 A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CBBDBADAB0, 16 bytes long.
Data: <øW  ö > F8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CBBDBACE30, 16 bytes long.
Data: <ØW  ö > D8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CBBDBAD290, 16 bytes long.
Data: <P   ö > 50 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CBBDBACD90, 16 bytes long.
Data: <0   ö > 30 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CBBDBACDE0, 16 bytes long.
Data: <à   ö > E0 02 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CBBDBAD100, 16 bytes long.
Data: <   ö > 10 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CBBDBAD2E0, 16 bytes long.
Data: <p   ö > 70 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CBBDBADB50, 16 bytes long.
Data: < Àž ö > 18 C0 9E 98 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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