Task 38638676
| Name | shp2_A20_A23_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND5308_0 |
| Workunit | 31586426 |
| Created | 30 Apr 2026, 9:23:13 UTC |
| Sent | 30 Apr 2026, 9:23:20 UTC |
| Report deadline | 5 May 2026, 9:23:20 UTC |
| Received | 1 May 2026, 11:53:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 583958 |
| Run time | 9 hours 8 min 12 sec |
| CPU time | 9 hours 8 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 830.71 MB |
| Peak swap size | 3.94 GB |
| Peak disk usage | 3.21 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:43:43 (11276): wrapper (7.9.26016): starting
11:43:43 (11276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
11:43:45 (11276): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:43:45 (11276): 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.
14:17:23 (5044): wrapper (7.9.26016): starting
14:17:23 (5044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
11:16:21 (20252): wrapper (7.9.26016): starting
11:16:21 (20252): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
13:52:33 (20252): C:/Windows/system32/cmd.exe exited; CPU time 9404.609375
13:52:33 (20252): app exit status: 0x16
13:52:33 (20252): 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: 118626302 bytes.
Dumping objects ->
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{1531} normal block at 0x00000222838DE560, 48 bytes long.
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{1520} normal block at 0x00000222838DEA30, 48 bytes long.
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{1509} normal block at 0x00000222838DE8E0, 48 bytes long.
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{1498} normal block at 0x00000222838DE790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1467} normal block at 0x00000222838D8CA0, 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) : {1454} normal block at 0x00000222838E53D0, 8 bytes long.
Data: < " > 00 00 1B 85 22 02 00 00
{304} normal block at 0x00000222838E51F0, 8 bytes long.
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{295} normal block at 0x00000222838CC420, 80 bytes long.
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Data: <@W " > 40 57 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x00000222838DE950, 48 bytes long.
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{286} normal block at 0x00000222838E5380, 16 bytes long.
Data: <( " > 28 E4 8D 83 22 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000222838DCB30, 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 0x00000222838E4D40, 16 bytes long.
Data: < " > 00 E4 8D 83 22 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000222838E4890, 16 bytes long.
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{280} normal block at 0x00000222838E4CA0, 16 bytes long.
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{279} normal block at 0x00000222838E4570, 16 bytes long.
Data: <` " > 60 E3 8D 83 22 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000222838E4C50, 16 bytes long.
Data: <8 " > 38 E3 8D 83 22 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000222838DCE90, 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 0x00000222838E51A0, 16 bytes long.
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{275} normal block at 0x00000222838DE310, 320 bytes long.
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{274} normal block at 0x00000222838E4B60, 16 bytes long.
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{273} normal block at 0x00000222838E4FC0, 16 bytes long.
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{272} normal block at 0x00000222838DCA70, 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 0x00000222838E4CF0, 16 bytes long.
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{270} normal block at 0x00000222838DCA10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{268} normal block at 0x00000222838E4700, 16 bytes long.
Data: <PU " > 50 55 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000222838E4840, 16 bytes long.
Data: <(U " > 28 55 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000222838E4B10, 16 bytes long.
Data: < U " > 00 55 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000222838E5150, 16 bytes long.
Data: < T " > D8 54 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000222838E4A70, 16 bytes long.
Data: < T " > B0 54 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000222838E4520, 16 bytes long.
Data: < " > 20 E7 8D 83 22 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000222838DE720, 40 bytes long.
Data: < E " " > 20 45 8E 83 22 02 00 00 A0 8C 8D 83 22 02 00 00
{260} normal block at 0x00000222838E4480, 16 bytes long.
Data: < T " > 90 54 8E 83 22 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000222838E4F70, 16 bytes long.
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{258} normal block at 0x00000222838DCB90, 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 0x00000222838E4F20, 16 bytes long.
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{256} normal block at 0x00000222838E5440, 992 bytes long.
Data: < O " " > 20 4F 8E 83 22 02 00 00 90 CB 8D 83 22 02 00 00
{92} normal block at 0x00000222838DCAD0, 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 0x00000222838D7F90, 16 bytes long.
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{67} normal block at 0x00000222838D7FE0, 16 bytes long.
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{66} normal block at 0x00000222838D7E00, 16 bytes long.
Data: < W2 > D8 57 32 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000222838D7DB0, 16 bytes long.
Data: <P 2 > 50 04 32 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000222838D7770, 16 bytes long.
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{63} normal block at 0x00000222838D7D60, 16 bytes long.
Data: < 2 > E0 02 32 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000222838D77C0, 16 bytes long.
Data: < 2 > 10 04 32 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000222838D83A0, 16 bytes long.
Data: <p 2 > 70 04 32 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000222838D8530, 16 bytes long.
Data: < 0 > 18 C0 30 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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