Task 38615728

Name p38_2_A12_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND4234_1
Workunit 31567578
Created 17 Apr 2026, 17:00:42 UTC
Sent 17 Apr 2026, 17:38:13 UTC
Report deadline 22 Apr 2026, 17:38:13 UTC
Received 17 Apr 2026, 17:47:28 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652086
Run time 2 min 24 sec
CPU time 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,856.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 425.40 MB
Peak swap size 4.75 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:44:47 (10948): wrapper (7.9.26016): starting
19:44:47 (10948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
19:44:49 (10948): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:44:49 (10948): 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\13\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\13\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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
    self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_INVALID_VALUE (1) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
19:45:37 (10948): C:/Windows/system32/cmd.exe exited; CPU time 29.234375
19:45:37 (10948): app exit status: 0x16
19:45:37 (10948): 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: 471387 bytes.
Dumping objects ->
{3835261} normal block at 0x0000029888765100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000029888765E90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000029888765A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x0000029888765BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000029888765B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835186} normal block at 0x000002988A1EBA40, 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) : {3835173} normal block at 0x0000029888735900, 8 bytes long.
 Data: <  q     > 00 00 71 88 98 02 00 00 
{3833947} normal block at 0x00000298887353B0, 8 bytes long.
 Data: <  t     > 90 16 74 88 98 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000029888740AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029888725BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000298887421B0, 16 bytes long.
 Data: <X.t             > 58 2E 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029888741EE0, 16 bytes long.
 Data: <0.t             > 30 2E 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002988873CB80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000029888742610, 16 bytes long.
 Data: < .t             > 08 2E 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029888742020, 16 bytes long.
 Data: <&#224;-t             > E0 2D 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029888741DF0, 16 bytes long.
 Data: <&#184;-t             > B8 2D 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029888741FD0, 16 bytes long.
 Data: < -t             > 90 2D 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002988873D490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000298887424D0, 16 bytes long.
 Data: <x[r             > 78 5B 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002988873D060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000029888742930, 16 bytes long.
 Data: <P[r             > 50 5B 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029888742250, 16 bytes long.
 Data: <([r             > 28 5B 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029888742390, 16 bytes long.
 Data: < [r             > 00 5B 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029888742A20, 16 bytes long.
 Data: <&#216;Zr             > D8 5A 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029888742340, 16 bytes long.
 Data: <&#176;Zr             > B0 5A 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029888741D50, 16 bytes long.
 Data: < Zr             > 88 5A 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002988873C8E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000029888741C60, 16 bytes long.
 Data: <`Zr             > 60 5A 72 88 98 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029888725A60, 320 bytes long.
 Data: <` t     &#224;&#200;s     > 60 1C 74 88 98 02 00 00 E0 C8 73 88 98 02 00 00 
{269} normal block at 0x00000298887428E0, 16 bytes long.
 Data: <p-t             > 70 2D 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029888742890, 16 bytes long.
 Data: <H-t             > 48 2D 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002988873CFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000029888742480, 16 bytes long.
 Data: < -t             > 20 2D 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002988873C6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000298887427F0, 16 bytes long.
 Data: <h,t             > 68 2C 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000298887429D0, 16 bytes long.
 Data: <@,t             > 40 2C 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029888741D00, 16 bytes long.
 Data: < ,t             > 18 2C 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000298887423E0, 16 bytes long.
 Data: <&#240;+t             > F0 2B 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029888741C10, 16 bytes long.
 Data: <&#200;+t             > C8 2B 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029888741F80, 16 bytes long.
 Data: <&#160;+t             > A0 2B 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029888742AC0, 16 bytes long.
 Data: <&#208;&#217;s             > D0 D9 73 88 98 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002988873D9D0, 40 bytes long.
 Data: <&#192;*t     @&#186; &#138;    > C0 2A 74 88 98 02 00 00 40 BA 1E 8A 98 02 00 00 
{255} normal block at 0x00000298887422F0, 16 bytes long.
 Data: < +t             > 80 2B 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029888742200, 16 bytes long.
 Data: <X+t             > 58 2B 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002988873CB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000029888742570, 16 bytes long.
 Data: <0+t             > 30 2B 74 88 98 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000029888742B30, 992 bytes long.
 Data: <p%t      &#203;s     > 70 25 74 88 98 02 00 00 20 CB 73 88 98 02 00 00 
{87} normal block at 0x000002988873C640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000029888735D10, 16 bytes long.
 Data: < &#216;s             > 80 D8 73 88 98 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002988873D880, 40 bytes long.
 Data: < ]s     @&#198;s     > 10 5D 73 88 98 02 00 00 40 C6 73 88 98 02 00 00 
{64} normal block at 0x0000029888736030, 16 bytes long.
 Data: < &#234;S &#246;           > 80 EA 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029888735FE0, 16 bytes long.
 Data: <@&#233;S &#246;           > 40 E9 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029888735C20, 16 bytes long.
 Data: <&#248;WP &#246;           > F8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029888735F90, 16 bytes long.
 Data: <&#216;WP &#246;           > D8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029888735BD0, 16 bytes long.
 Data: <P P &#246;           > 50 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000298887360D0, 16 bytes long.
 Data: <0 P &#246;           > 30 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029888735400, 16 bytes long.
 Data: <&#224; P &#246;           > E0 02 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029888735360, 16 bytes long.
 Data: <  P &#246;           > 10 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029888735EA0, 16 bytes long.
 Data: <p P &#246;           > 70 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029888735F40, 16 bytes long.
 Data: < &#192;N &#246;           > 18 C0 4E 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra