Task 38645152
| Name | shp2_A24_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6185_4 |
| Workunit | 31589754 |
| Created | 13 May 2026, 12:28:33 UTC |
| Sent | 13 May 2026, 12:28:38 UTC |
| Report deadline | 18 May 2026, 12:28:38 UTC |
| Received | 13 May 2026, 12:40:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596137 |
| Run time | 4 min 25 sec |
| CPU time | 2 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,672.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.43 MB |
| Peak swap size | 3.95 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:37:09 (800812): wrapper (7.9.26016): starting
14:37:09 (800812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
14:37:11 (800812): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:37:11 (800812): 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
14:40:05 (800812): C:/Windows/system32/cmd.exe exited; CPU time 160.109375
14:40:05 (800812): app exit status: 0x16
14:40:05 (800812): 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: 1965329 bytes.
Dumping objects ->
{3835186} normal block at 0x00000133D79A5DE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x00000133D79A6470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835164} normal block at 0x00000133D79A5910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x00000133D79A5EC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x00000133D5E2B1A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x00000133D78BB650, 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) : {3835098} normal block at 0x00000133D5E264B0, 8 bytes long.
Data: < p×3 > 00 00 70 D7 33 01 00 00
{3833953} normal block at 0x00000133D5E27090, 8 bytes long.
Data: < Lš×3 > A0 4C 9A D7 33 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000133D5E31050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000133D5E1A960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000133D5E32360, 16 bytes long.
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{291} normal block at 0x00000133D5E32310, 16 bytes long.
Data: <`6ãÕ3 > 60 36 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000133D5E2C680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000133D5E32860, 16 bytes long.
Data: <86ãÕ3 > 38 36 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000133D5E329A0, 16 bytes long.
Data: < 6ãÕ3 > 10 36 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000133D5E322C0, 16 bytes long.
Data: <è5ãÕ3 > E8 35 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000133D5E326D0, 16 bytes long.
Data: <À5ãÕ3 > C0 35 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000133D5E2B210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000133D5E32950, 16 bytes long.
Data: < ÄâÕ3 > 88 C4 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000133D5E2C740, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000133D5E32770, 16 bytes long.
Data: <`ÄâÕ3 > 60 C4 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000133D5E32630, 16 bytes long.
Data: <8ÄâÕ3 > 38 C4 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000133D5E32D10, 16 bytes long.
Data: < ÄâÕ3 > 10 C4 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000133D5E32810, 16 bytes long.
Data: <èÃâÕ3 > E8 C3 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000133D5E32A90, 16 bytes long.
Data: <ÀÃâÕ3 > C0 C3 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000133D5E321D0, 16 bytes long.
Data: < ÃâÕ3 > 98 C3 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000133D5E2CF20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000133D5E320E0, 16 bytes long.
Data: <pÃâÕ3 > 70 C3 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000133D5E2C370, 320 bytes long.
Data: <à ãÕ3 ÏâÕ3 > E0 20 E3 D5 33 01 00 00 20 CF E2 D5 33 01 00 00
{272} normal block at 0x00000133D5E324F0, 16 bytes long.
Data: < 5ãÕ3 > A0 35 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000133D5E32040, 16 bytes long.
Data: <x5ãÕ3 > 78 35 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000133D5E2D100, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000133D5E32270, 16 bytes long.
Data: <P5ãÕ3 > 50 35 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000133D5E2C980, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000133D5E31FA0, 16 bytes long.
Data: < 4ãÕ3 > 98 34 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000133D5E32EA0, 16 bytes long.
Data: <p4ãÕ3 > 70 34 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000133D5E32590, 16 bytes long.
Data: <H4ãÕ3 > 48 34 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000133D5E32CC0, 16 bytes long.
Data: < 4ãÕ3 > 20 34 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000133D5E32180, 16 bytes long.
Data: <ø3ãÕ3 > F8 33 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000133D5E32220, 16 bytes long.
Data: <Ð3ãÕ3 > D0 33 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000133D5E32090, 16 bytes long.
Data: <°´âÕ3 > B0 B4 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000133D5E2B4B0, 40 bytes long.
Data: < ãÕ3 P¶‹×3 > 90 20 E3 D5 33 01 00 00 50 B6 8B D7 33 01 00 00
{258} normal block at 0x00000133D5E32130, 16 bytes long.
Data: <°3ãÕ3 > B0 33 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000133D5E32540, 16 bytes long.
Data: < 3ãÕ3 > 88 33 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000133D5E2CDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000133D5E327C0, 16 bytes long.
Data: <`3ãÕ3 > 60 33 E3 D5 33 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000133D5E33360, 992 bytes long.
Data: <À'ãÕ3  ÍâÕ3 > C0 27 E3 D5 33 01 00 00 A0 CD E2 D5 33 01 00 00
{90} normal block at 0x00000133D5E2C620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000133D5E267D0, 16 bytes long.
Data: < µâÕ3 > 90 B5 E2 D5 33 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000133D5E2B590, 40 bytes long.
Data: <ÐgâÕ3 ÆâÕ3 > D0 67 E2 D5 33 01 00 00 20 C6 E2 D5 33 01 00 00
{67} normal block at 0x00000133D5E26550, 16 bytes long.
Data: < ê #ö > 80 EA A2 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000133D5E26AF0, 16 bytes long.
Data: <@é #ö > 40 E9 A2 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000133D5E26AA0, 16 bytes long.
Data: <øWŸ#ö > F8 57 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000133D5E26F50, 16 bytes long.
Data: <ØWŸ#ö > D8 57 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000133D5E27040, 16 bytes long.
Data: <P Ÿ#ö > 50 04 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000133D5E26FF0, 16 bytes long.
Data: <0 Ÿ#ö > 30 04 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000133D5E26A50, 16 bytes long.
Data: <à Ÿ#ö > E0 02 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000133D5E26A00, 16 bytes long.
Data: < Ÿ#ö > 10 04 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000133D5E26370, 16 bytes long.
Data: <p Ÿ#ö > 70 04 9F 23 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000133D5E26870, 16 bytes long.
Data: < À#ö > 18 C0 9D 23 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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