Task 38643995
| Name | shp2_A12_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9987_3 |
| Workunit | 31589661 |
| Created | 8 May 2026, 0:46:38 UTC |
| Sent | 8 May 2026, 0:46:42 UTC |
| Report deadline | 13 May 2026, 0:46:42 UTC |
| Received | 8 May 2026, 2:02:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 156955 |
| Run time | 1 hours 12 min 23 sec |
| CPU time | 1 hours 9 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 22,244.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.28 MB |
| Peak swap size | 8.64 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
%1 nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:51:07 (26352): wrapper (7.9.26016): starting
02:51:07 (26352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
02:51:09 (26352): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:51:09 (26352): 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:\Boinc_data\slots\1\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:\Boinc_data\slots\1\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:\Boinc_data\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc_data\slots\1\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
04:01:17 (26352): C:/Windows/system32/cmd.exe exited; CPU time 4151.593750
04:01:17 (26352): app exit status: 0x16
04:01:17 (26352): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 84689925 bytes.
Dumping objects ->
{3835307} normal block at 0x000002D1A3D26CD0, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835296} normal block at 0x000002D1A5AB6130, 32 bytes long.
Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835285} normal block at 0x000002D1A5AB55F0, 32 bytes long.
Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74
{3835274} normal block at 0x000002D1A5AB5B30, 32 bytes long.
Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835263} normal block at 0x000002D1A5AB54D0, 32 bytes long.
Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F
{3835232} normal block at 0x000002D1A3D26C60, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835221} normal block at 0x000002D1A5A7DB60, 102 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) : {3835218} normal block at 0x000002D1A3CF7910, 8 bytes long.
Data: < s¥Ñ > 00 00 73 A5 D1 02 00 00
{3834570} normal block at 0x000002D1A5A7E450, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002D1A3CF6F10, 8 bytes long.
Data: <°ä—¥Ñ > B0 E4 97 A5 D1 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002D1A3D01AB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002D1A3CFD690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002D1A3D034F0, 16 bytes long.
Data: <ØAÐ£Ñ > D8 41 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002D1A3D03220, 16 bytes long.
Data: <°AÐ£Ñ > B0 41 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D1A3CFC630, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002D1A3D02BE0, 16 bytes long.
Data: < AÐ£Ñ > 88 41 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D1A3D03040, 16 bytes long.
Data: <`AÐ£Ñ > 60 41 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D1A3D03A40, 16 bytes long.
Data: <8AÐ£Ñ > 38 41 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002D1A3D02FA0, 16 bytes long.
Data: < AÐ£Ñ > 10 41 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D1A3CFDC00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002D1A3D02F00, 16 bytes long.
Data: < )Ð£Ñ > 88 29 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D1A3CFBD90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002D1A3D03450, 16 bytes long.
Data: <`)Ð£Ñ > 60 29 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D1A3D03630, 16 bytes long.
Data: <8)Ð£Ñ > 38 29 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D1A3D034A0, 16 bytes long.
Data: < )Ð£Ñ > 10 29 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D1A3D02E10, 16 bytes long.
Data: <è(Ð£Ñ > E8 28 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D1A3D039F0, 16 bytes long.
Data: <À(Ð£Ñ > C0 28 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002D1A3D038B0, 16 bytes long.
Data: < (Ð£Ñ > 98 28 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D1A3CFBA30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002D1A3D035E0, 16 bytes long.
Data: <p(Ð£Ñ > 70 28 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D1A3D02870, 320 bytes long.
Data: <à5Ð£Ñ 0ºÏ£Ñ > E0 35 D0 A3 D1 02 00 00 30 BA CF A3 D1 02 00 00
{274} normal block at 0x000002D1A3D02AF0, 16 bytes long.
Data: <ð@Ð£Ñ > F0 40 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D1A3D033B0, 16 bytes long.
Data: <È@Ð£Ñ > C8 40 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D1A3CFB9D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002D1A3D039A0, 16 bytes long.
Data: < @Ð£Ñ > A0 40 D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D1A3CFBE50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002D1A3D02DC0, 16 bytes long.
Data: <è?Ð£Ñ > E8 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D1A3D03860, 16 bytes long.
Data: <À?Ð£Ñ > C0 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D1A3D03900, 16 bytes long.
Data: < ?Ð£Ñ > 98 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D1A3D02B40, 16 bytes long.
Data: <p?Ð£Ñ > 70 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D1A3D03810, 16 bytes long.
Data: <H?Ð£Ñ > 48 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D1A3D03950, 16 bytes long.
Data: < ?Ð£Ñ > 20 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002D1A3D03180, 16 bytes long.
Data: <Ðà죄 > D0 E0 CF A3 D1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002D1A3CFE0D0, 40 bytes long.
Data: < 1Ð£Ñ `lÒ£Ñ > 80 31 D0 A3 D1 02 00 00 60 6C D2 A3 D1 02 00 00
{260} normal block at 0x000002D1A3D02E60, 16 bytes long.
Data: < ?Ð£Ñ > 00 3F D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002D1A3D02F50, 16 bytes long.
Data: <Ø>Ð£Ñ > D8 3E D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002D1A3CFC3F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002D1A3D03310, 16 bytes long.
Data: <°>Ð£Ñ > B0 3E D0 A3 D1 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002D1A3D03EB0, 992 bytes long.
Data: < 3Ð£Ñ ðÃ죄 > 10 33 D0 A3 D1 02 00 00 F0 C3 CF A3 D1 02 00 00
{92} normal block at 0x000002D1A3CFBBB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002D1A3CF78C0, 16 bytes long.
Data: <ÀÝ죄 > C0 DD CF A3 D1 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002D1A3CFDDC0, 40 bytes long.
Data: <Àx죄 °»Ï£Ñ > C0 78 CF A3 D1 02 00 00 B0 BB CF A3 D1 02 00 00
{69} normal block at 0x000002D1A3CF71E0, 16 bytes long.
Data: < êåhö > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D1A3CF7190, 16 bytes long.
Data: <@éåhö > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002D1A3CF76E0, 16 bytes long.
Data: <øWâhö > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002D1A3CF7550, 16 bytes long.
Data: <ØWâhö > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002D1A3CF6C90, 16 bytes long.
Data: <P âhö > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002D1A3CF7690, 16 bytes long.
Data: <0 âhö > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D1A3CF7370, 16 bytes long.
Data: <à âhö > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D1A3CF6C40, 16 bytes long.
Data: < âhö > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002D1A3CF7B90, 16 bytes long.
Data: <p âhö > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002D1A3CF6DD0, 16 bytes long.
Data: < Ààhö > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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