Task 38608218
| Name | p38_A27_A31_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND4349_0 |
| Workunit | 31561634 |
| Created | 14 Apr 2026, 15:13:05 UTC |
| Sent | 14 Apr 2026, 15:18:36 UTC |
| Report deadline | 19 Apr 2026, 15:18:36 UTC |
| Received | 15 Apr 2026, 13:46:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606121 |
| Run time | 2 hours 4 min 51 sec |
| CPU time | 2 hours 0 min 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,953.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 558.73 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.54 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Az oper�ci�s rendszer nem tudja futtatni a k�vetkez� programot: (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:42:11 (13892): wrapper (7.9.26016): starting
13:42:11 (13892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
13:42:13 (13892): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:42:13 (13892): 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 'E:\ProgramData\BOINC\slots\12\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 'E:\ProgramData\BOINC\slots\12\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 "E:\ProgramData\BOINC\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\12\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
15:44:43 (13892): C:/Windows/system32/cmd.exe exited; CPU time 7215.484375
15:44:43 (13892): app exit status: 0x16
15:44:43 (13892): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 112726163 bytes.
Dumping objects ->
{3835253} normal block at 0x000001C23EFA16B0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835242} normal block at 0x000001C23EFA1410, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000001C23EFA15D0, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835220} normal block at 0x000001C23EFA0D10, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000001C23EFA0F40, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835178} normal block at 0x000001C23F095E30, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835167} normal block at 0x000001C23D5AE050, 145 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) : {3835164} normal block at 0x000001C23D557480, 8 bytes long.
Data: < S=Â > 00 00 53 3D C2 01 00 00
{3834552} normal block at 0x000001C23D5AD900, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001C23D556C60, 8 bytes long.
Data: <°( ? > B0 28 12 3F C2 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C23D562380, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C23D54D540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001C23D563820, 16 bytes long.
Data: <èGV=Â > E8 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C23D563B40, 16 bytes long.
Data: <ÀGV=Â > C0 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C23D55DB10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001C23D564130, 16 bytes long.
Data: < GV=Â > 98 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C23D5641D0, 16 bytes long.
Data: <pGV=Â > 70 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C23D563AA0, 16 bytes long.
Data: <HGV=Â > 48 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C23D563A50, 16 bytes long.
Data: < GV=Â > 20 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C23D55BF10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001C23D564090, 16 bytes long.
Data: < 3V=Â > 98 33 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C23D55DE10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001C23D564040, 16 bytes long.
Data: <p3V=Â > 70 33 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C23D563FF0, 16 bytes long.
Data: <H3V=Â > 48 33 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C23D564310, 16 bytes long.
Data: < 3V=Â > 20 33 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C23D563CD0, 16 bytes long.
Data: <ø2V=Â > F8 32 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C23D5635A0, 16 bytes long.
Data: <Ð2V=Â > D0 32 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C23D564220, 16 bytes long.
Data: <¨2V=Â > A8 32 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C23D55DDB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001C23D563500, 16 bytes long.
Data: < 2V=Â > 80 32 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C23D563280, 320 bytes long.
Data: < 5V=Â °ÝU=Â > 00 35 56 3D C2 01 00 00 B0 DD 55 3D C2 01 00 00
{270} normal block at 0x000001C23D563DC0, 16 bytes long.
Data: < GV=Â > 00 47 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C23D563FA0, 16 bytes long.
Data: <ØFV=Â > D8 46 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C23D55D570, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001C23D563910, 16 bytes long.
Data: <°FV=Â > B0 46 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C23D55D150, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001C23D5638C0, 16 bytes long.
Data: <øEV=Â > F8 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C23D563E60, 16 bytes long.
Data: <ÐEV=Â > D0 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C23D563780, 16 bytes long.
Data: <¨EV=Â > A8 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C23D5642C0, 16 bytes long.
Data: < EV=Â > 80 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C23D563550, 16 bytes long.
Data: <XEV=Â > 58 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C23D564270, 16 bytes long.
Data: <0EV=Â > 30 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C23D563EB0, 16 bytes long.
Data: <0¾U=Â > 30 BE 55 3D C2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C23D55BE30, 40 bytes long.
Data: <°>V= 0^ ? > B0 3E 56 3D C2 01 00 00 30 5E 09 3F C2 01 00 00
{256} normal block at 0x000001C23D5640E0, 16 bytes long.
Data: < EV=Â > 10 45 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C23D563730, 16 bytes long.
Data: <èDV=Â > E8 44 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C23D55D210, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001C23D563E10, 16 bytes long.
Data: <ÀDV=Â > C0 44 56 3D C2 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C23D5644C0, 992 bytes long.
Data: < >V=Â ÒU=Â > 10 3E 56 3D C2 01 00 00 10 D2 55 3D C2 01 00 00
{88} normal block at 0x000001C23D55D7B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001C23D557070, 16 bytes long.
Data: <p¼U=Â > 70 BC 55 3D C2 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001C23D55BC70, 40 bytes long.
Data: <ppU=Â °×U=Â > 70 70 55 3D C2 01 00 00 B0 D7 55 3D C2 01 00 00
{65} normal block at 0x000001C23D557390, 16 bytes long.
Data: < ê©´ö > 80 EA A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C23D556F30, 16 bytes long.
Data: <@é©´ö > 40 E9 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C23D557610, 16 bytes long.
Data: <øW¦´ö > F8 57 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C23D557B60, 16 bytes long.
Data: <ØW¦´ö > D8 57 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C23D5575C0, 16 bytes long.
Data: <P ¦´ö > 50 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C23D557A70, 16 bytes long.
Data: <0 ¦´ö > 30 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C23D557B10, 16 bytes long.
Data: <à ¦´ö > E0 02 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C23D557020, 16 bytes long.
Data: < ¦´ö > 10 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C23D557840, 16 bytes long.
Data: <p ¦´ö > 70 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C23D557520, 16 bytes long.
Data: < À¤´ö > 18 C0 A4 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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