Task 38621097

Name p38_2_A23_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND3251_1
Workunit 31571809
Created 19 Apr 2026, 19:22:02 UTC
Sent 19 Apr 2026, 19:22:25 UTC
Report deadline 24 Apr 2026, 19:22:25 UTC
Received 19 Apr 2026, 23:14:05 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 618180
Run time 2 min 54 sec
CPU time 44 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,333.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 438.84 MB
Peak swap size 12.29 GB
Peak disk usage 3.03 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>
18:11:17 (48396): wrapper (7.9.26016): starting
18:11:17 (48396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
18:11:18 (48396): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:11:18 (48396): 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 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\0\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\0\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\0\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
18:12:38 (48396): C:/Windows/system32/cmd.exe exited; CPU time 44.578125
18:12:38 (48396): app exit status: 0x16
18:12:38 (48396): 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: 1366551 bytes.
Dumping objects ->
{3835241} normal block at 0x000001FF424EC340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001FF424EC260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001FF424ECCE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x000001FF424ECAB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001FF424EC880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x000001FF444C1FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001FF443D0530, 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) : {3835152} normal block at 0x000001FF424BE1D0, 8 bytes long.
 Data: <  &#154;B&#255;   > 00 00 9A 42 FF 01 00 00 
{3834554} normal block at 0x000001FF443D08A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001FF424BE9F0, 8 bytes long.
 Data: <&#240;&#217;CB&#255;   > F0 D9 43 42 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FF424C6290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FF42441EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001FF424C3FC0, 16 bytes long.
 Data: <&#248;;LB&#255;           > F8 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FF424C4BF0, 16 bytes long.
 Data: <&#208;;LB&#255;           > D0 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FF424BD700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001FF424C41A0, 16 bytes long.
 Data: <&#168;;LB&#255;           > A8 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF424C4290, 16 bytes long.
 Data: < ;LB&#255;           > 80 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF424C3ED0, 16 bytes long.
 Data: <X;LB&#255;           > 58 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF424C3DE0, 16 bytes long.
 Data: <0;LB&#255;           > 30 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF424C1BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001FF424C4560, 16 bytes long.
 Data: <&#216;4LB&#255;           > D8 34 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF424BD940, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001FF424C4C90, 16 bytes long.
 Data: <&#176;4LB&#255;           > B0 34 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF424C4A10, 16 bytes long.
 Data: < 4LB&#255;           > 88 34 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF424C3F20, 16 bytes long.
 Data: <`4LB&#255;           > 60 34 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF424C3F70, 16 bytes long.
 Data: <84LB&#255;           > 38 34 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF424C41F0, 16 bytes long.
 Data: < 4LB&#255;           > 10 34 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF424C4010, 16 bytes long.
 Data: <&#232;3LB&#255;           > E8 33 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF424BD0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001FF424C4060, 16 bytes long.
 Data: <&#192;3LB&#255;           > C0 33 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF424C33C0, 320 bytes long.
 Data: <`@LB&#255;   &#160;&#208;KB&#255;   > 60 40 4C 42 FF 01 00 00 A0 D0 4B 42 FF 01 00 00 
{280} normal block at 0x000001FF424C4600, 16 bytes long.
 Data: < ;LB&#255;           > 10 3B 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF424C4790, 16 bytes long.
 Data: <&#232;:LB&#255;           > E8 3A 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF424BD1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001FF424C40B0, 16 bytes long.
 Data: <&#192;:LB&#255;           > C0 3A 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF424BDC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001FF424C4330, 16 bytes long.
 Data: < :LB&#255;           > 08 3A 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF424C3D40, 16 bytes long.
 Data: <&#224;9LB&#255;           > E0 39 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF424C4BA0, 16 bytes long.
 Data: <&#184;9LB&#255;           > B8 39 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF424BE180, 16 bytes long.
 Data: < 9LB&#255;           > 90 39 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF424BE6D0, 16 bytes long.
 Data: <h9LB&#255;           > 68 39 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF424BE4A0, 16 bytes long.
 Data: <@9LB&#255;           > 40 39 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF424BF0D0, 16 bytes long.
 Data: <` LB&#255;           > 60 1E 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF424C1E60, 40 bytes long.
 Data: <&#208;&#240;KB&#255;   &#240; LD&#255;   > D0 F0 4B 42 FF 01 00 00 F0 1F 4C 44 FF 01 00 00 
{266} normal block at 0x000001FF424BF080, 16 bytes long.
 Data: < 9LB&#255;           > 20 39 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF424BEFE0, 16 bytes long.
 Data: <&#248;8LB&#255;           > F8 38 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF424BD040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001FF424BEDB0, 16 bytes long.
 Data: <&#208;8LB&#255;           > D0 38 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF424C38D0, 992 bytes long.
 Data: <&#176;&#237;KB&#255;   @&#208;KB&#255;   > B0 ED 4B 42 FF 01 00 00 40 D0 4B 42 FF 01 00 00 
{98} normal block at 0x000001FF424BD760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001FF424BE450, 16 bytes long.
 Data: <&#224;!LB&#255;           > E0 21 4C 42 FF 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001FF424C21E0, 40 bytes long.
 Data: <P&#228;KB&#255;   `&#215;KB&#255;   > 50 E4 4B 42 FF 01 00 00 60 D7 4B 42 FF 01 00 00 
{75} normal block at 0x000001FF424BE900, 16 bytes long.
 Data: < &#234;&#227;p&#247;           > 80 EA E3 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FF424BE810, 16 bytes long.
 Data: <@&#233;&#227;p&#247;           > 40 E9 E3 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FF424BED60, 16 bytes long.
 Data: <&#248;W&#224;p&#247;           > F8 57 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FF424BEC20, 16 bytes long.
 Data: <&#216;W&#224;p&#247;           > D8 57 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FF424BE680, 16 bytes long.
 Data: <P &#224;p&#247;           > 50 04 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF424BE860, 16 bytes long.
 Data: <0 &#224;p&#247;           > 30 04 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF424BF030, 16 bytes long.
 Data: <&#224; &#224;p&#247;           > E0 02 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF424BEB80, 16 bytes long.
 Data: <  &#224;p&#247;           > 10 04 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF424BE400, 16 bytes long.
 Data: <p &#224;p&#247;           > 70 04 E0 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF424BE8B0, 16 bytes long.
 Data: < &#192;&#222;p&#247;           > 18 C0 DE 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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