Task 38643646
| Name | shp2_A26_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0918_3 |
| Workunit | 31589773 |
| Created | 7 May 2026, 16:49:53 UTC |
| Sent | 7 May 2026, 16:49:55 UTC |
| Report deadline | 12 May 2026, 16:49:55 UTC |
| Received | 7 May 2026, 19:40:40 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 50 min 43 sec |
| CPU time | 1 hours 46 min 25 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 | 895.25 MB |
| Peak swap size | 8.80 GB |
| Peak disk usage | 4.11 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>
19:50:41 (31108): wrapper (7.9.26016): starting
19:50:41 (31108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
19:50:43 (31108): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:50:43 (31108): 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
21:39:18 (31108): C:/Windows/system32/cmd.exe exited; CPU time 6385.890625
21:39:18 (31108): app exit status: 0x16
21:39:18 (31108): 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: 131753251 bytes.
Dumping objects ->
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{3835296} normal block at 0x00000216801341B0, 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 0x00000216801337F0, 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 0x0000021680134750, 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 0x0000021680134810, 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 0x00000216FE1C6480, 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 0x00000216800FE500, 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 0x00000216FE197550, 8 bytes long.
Data: < þ > 00 00 14 FE 16 02 00 00
{3834570} normal block at 0x00000216800FDD70, 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 0x00000216FE197500, 8 bytes long.
Data: <Pw þ > 50 77 20 FE 16 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000216FE1A1AB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000216FE19D690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{293} normal block at 0x00000216FE1A35E0, 16 bytes long.
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{292} normal block at 0x00000216FE19C8D0, 32 bytes long.
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{291} normal block at 0x00000216FE1A3220, 16 bytes long.
Data: < A þ > 88 41 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x00000216FE19DDC0, 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 0x00000216FE1A3720, 16 bytes long.
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{285} normal block at 0x00000216FE19C6F0, 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 0x00000216FE1A2FA0, 16 bytes long.
Data: <`) þ > 60 29 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000216FE1A3590, 16 bytes long.
Data: <8) þ > 38 29 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000216FE1A3540, 16 bytes long.
Data: < ) þ > 10 29 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000216FE1A3630, 16 bytes long.
Data: <è( þ > E8 28 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000216FE1A2BE0, 16 bytes long.
Data: <À( þ > C0 28 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000216FE1A3810, 16 bytes long.
Data: < ( þ > 98 28 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000216FE19C390, 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 0x00000216FE1A37C0, 16 bytes long.
Data: <p( þ > 70 28 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000216FE1A2870, 320 bytes long.
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Data: <ð@ þ > F0 40 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000216FE1A31D0, 16 bytes long.
Data: <È@ þ > C8 40 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000216FE19C630, 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 0x00000216FE1A2B40, 16 bytes long.
Data: < @ þ > A0 40 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000216FE19C450, 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 0x00000216FE1A3A40, 16 bytes long.
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{268} normal block at 0x00000216FE1A2D20, 16 bytes long.
Data: <À? þ > C0 3F 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000216FE1A2AF0, 16 bytes long.
Data: < ? þ > 98 3F 1A FE 16 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000216FE1A3400, 16 bytes long.
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{265} normal block at 0x00000216FE1A3180, 16 bytes long.
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{264} normal block at 0x00000216FE1A3770, 16 bytes long.
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{262} normal block at 0x00000216FE1A3950, 16 bytes long.
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{261} normal block at 0x00000216FE19DC70, 40 bytes long.
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{260} normal block at 0x00000216FE1A34A0, 16 bytes long.
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{259} normal block at 0x00000216FE1A3310, 16 bytes long.
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{258} normal block at 0x00000216FE19C5D0, 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 0x00000216FE1A2F50, 16 bytes long.
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{256} normal block at 0x00000216FE1A3EB0, 992 bytes long.
Data: <P/ þ ÐÅ þ > 50 2F 1A FE 16 02 00 00 D0 C5 19 FE 16 02 00 00
{92} normal block at 0x00000216FE19C3F0, 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 0x00000216FE196FB0, 16 bytes long.
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{90} normal block at 0x00000216FE19DEA0, 40 bytes long.
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{69} normal block at 0x00000216FE197B90, 16 bytes long.
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{68} normal block at 0x00000216FE1972D0, 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 0x00000216FE1973C0, 16 bytes long.
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{66} normal block at 0x00000216FE197280, 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 0x00000216FE197A50, 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 0x00000216FE196CE0, 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 0x00000216FE197A00, 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 0x00000216FE1976E0, 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 0x00000216FE1970F0, 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 0x00000216FE197460, 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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