Task 38643226
| Name | shp2_A21_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8475_1 |
| Workunit | 31589725 |
| Created | 7 May 2026, 11:19:52 UTC |
| Sent | 7 May 2026, 11:19:58 UTC |
| Report deadline | 12 May 2026, 11:19:58 UTC |
| Received | 7 May 2026, 11:24:07 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629577 |
| Run time | 2 min 54 sec |
| CPU time | 2 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.96 MB |
| Peak swap size | 10.13 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:20:40 (45372): wrapper (7.9.26016): starting
07:20:40 (45372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
07:20:41 (45372): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:20:41 (45372): 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
07:22:57 (45372): C:/Windows/system32/cmd.exe exited; CPU time 122.437500
07:22:57 (45372): app exit status: 0x16
07:22:57 (45372): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 2781155 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835524} normal block at 0x0000024EF7A793B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835513} normal block at 0x0000024EF7A79260, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835502} normal block at 0x0000024EF7A792D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835491} normal block at 0x0000024EF7A795E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835460} normal block at 0x0000024EF97DB0D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x0000024EF97F1CA0, 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) : {3835446} normal block at 0x0000024EF7A70A00, 8 bytes long.
Data: < ç÷N > 00 00 E7 F7 4E 02 00 00
{3834673} normal block at 0x0000024EF97F1BF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x0000024EF7A707D0, 8 bytes long.
Data: <@Ä´÷N > 40 C4 B4 F7 4E 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024EF7A62510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024EF7A643D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000024EF7A78540, 16 bytes long.
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{290} normal block at 0x0000024EF7A78220, 16 bytes long.
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{289} normal block at 0x0000024EF7A74E50, 32 bytes long.
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{288} normal block at 0x0000024EF7A77FA0, 16 bytes long.
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{287} normal block at 0x0000024EF7A77D20, 16 bytes long.
Data: < Ž§÷N > 00 8E A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024EF7A781D0, 16 bytes long.
Data: <Ø §÷N > D8 8D A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024EF7A78860, 16 bytes long.
Data: <° §÷N > B0 8D A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024EF7A79030, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000024EF7A784F0, 16 bytes long.
Data: <ø3¦÷N > F8 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024EF7A74A90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000024EF7A787C0, 16 bytes long.
Data: <Ð3¦÷N > D0 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024EF7A77C80, 16 bytes long.
Data: <¨3¦÷N > A8 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024EF7A785E0, 16 bytes long.
Data: < 3¦÷N > 80 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024EF7A77B90, 16 bytes long.
Data: <X3¦÷N > 58 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024EF7A77C30, 16 bytes long.
Data: <03¦÷N > 30 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024EF7A789A0, 16 bytes long.
Data: < 3¦÷N > 08 33 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024EF7A74CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000024EF7A78130, 16 bytes long.
Data: <à2¦÷N > E0 32 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024EF7A632E0, 320 bytes long.
Data: <0 §÷N ÐL§÷N > 30 81 A7 F7 4E 02 00 00 D0 4C A7 F7 4E 02 00 00
{271} normal block at 0x0000024EF7A780E0, 16 bytes long.
Data: < §÷N > 90 8D A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024EF7A78090, 16 bytes long.
Data: <h §÷N > 68 8D A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024EF7A740D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000024EF7A77F50, 16 bytes long.
Data: <@ §÷N > 40 8D A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024EF7A74A30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000024EF7A77E60, 16 bytes long.
Data: < Œ§÷N > 88 8C A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024EF7A77E10, 16 bytes long.
Data: <`Œ§÷N > 60 8C A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024EF7A77BE0, 16 bytes long.
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{262} normal block at 0x0000024EF7A77DC0, 16 bytes long.
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{261} normal block at 0x0000024EF7A77D70, 16 bytes long.
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{259} normal block at 0x0000024EF7A784A0, 16 bytes long.
Data: <` ¦÷N > 60 13 A6 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024EF7A61360, 40 bytes long.
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{257} normal block at 0x0000024EF7A78400, 16 bytes long.
Data: < ‹§÷N > A0 8B A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024EF7A78A90, 16 bytes long.
Data: <x‹§÷N > 78 8B A7 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000024EF7A74910, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000024EF7A78180, 16 bytes long.
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{253} normal block at 0x0000024EF7A78B50, 992 bytes long.
Data: < §÷N I§÷N > 80 81 A7 F7 4E 02 00 00 10 49 A7 F7 4E 02 00 00
{89} normal block at 0x0000024EF7A74610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000024EF7A702D0, 16 bytes long.
Data: <`Õ¥÷N > 60 D5 A5 F7 4E 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000024EF7A5D560, 40 bytes long.
Data: <Ð §÷N F§÷N > D0 02 A7 F7 4E 02 00 00 10 46 A7 F7 4E 02 00 00
{66} normal block at 0x0000024EF7A705F0, 16 bytes long.
Data: < êk,÷ > 80 EA 6B 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024EF7A6FD80, 16 bytes long.
Data: <@ék,÷ > 40 E9 6B 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024EF7A705A0, 16 bytes long.
Data: <øWh,÷ > F8 57 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024EF7A6FF10, 16 bytes long.
Data: <ØWh,÷ > D8 57 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024EF7A6FFB0, 16 bytes long.
Data: <P h,÷ > 50 04 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024EF7A70280, 16 bytes long.
Data: <0 h,÷ > 30 04 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024EF7A6FE70, 16 bytes long.
Data: <à h,÷ > E0 02 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024EF7A701E0, 16 bytes long.
Data: < h,÷ > 10 04 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024EF7A70550, 16 bytes long.
Data: <p h,÷ > 70 04 68 2C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024EF7A70BE0, 16 bytes long.
Data: < Àf,÷ > 18 C0 66 2C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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