Task 38635173

Name p38_3_A24_A31_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND4661_0
Workunit 31583648
Created 28 Apr 2026, 12:52:53 UTC
Sent 28 Apr 2026, 12:57:33 UTC
Report deadline 3 May 2026, 12:57:33 UTC
Received 30 Apr 2026, 0:56:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 575758
Run time 17 hours 11 min 46 sec
CPU time 15 hours 2 min 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,070.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.51 MB
Peak swap size 5.22 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:32:55 (73636): wrapper (7.9.26016): starting
08:32:55 (73636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
08:33:02 (73636): Library/usr/bin/tar.exe exited; CPU time 0.109375
08:33:02 (73636): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
02:55:05 (73636): C:/Windows/system32/cmd.exe exited; CPU time 54123.656250
02:55:05 (73636): app exit status: 0x16
02:55:05 (73636): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1364070055 bytes.
Dumping objects ->
{3835453} normal block at 0x0000027F0F449490, 48 bytes long.
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{3835442} normal block at 0x0000027F0F449810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x0000027F0F449730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x0000027F0F448EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x0000027F0F449B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x0000027F10FF4320, 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) : {3835365} normal block at 0x0000027F0F41D530, 8 bytes long.
 Data: <  ?     > 00 00 3F 0F 7F 02 00 00 
{3833975} normal block at 0x0000027F0F41E340, 8 bytes long.
 Data: <0&#221;@     > 30 DD 40 0F 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000027F0F411660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000027F0F411C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000027F0F4268E0, 16 bytes long.
 Data: < mB             > 18 6D 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027F0F426890, 16 bytes long.
 Data: <&#240;lB             > F0 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000027F0F420390, 32 bytes long.
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{300} normal block at 0x0000027F0F426840, 16 bytes long.
 Data: <&#200;lB             > C8 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027F0F425C10, 16 bytes long.
 Data: <&#160;lB             > A0 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027F0F425E90, 16 bytes long.
 Data: <xlB             > 78 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027F0F4267F0, 16 bytes long.
 Data: <PlB             > 50 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027F0F421570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000027F0F426020, 16 bytes long.
 Data: <X A             > 58 03 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027F0F41FC70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000027F0F426570, 16 bytes long.
 Data: <0 A             > 30 03 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027F0F4266B0, 16 bytes long.
 Data: <  A             > 08 03 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027F0F425E40, 16 bytes long.
 Data: <&#224; A             > E0 02 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027F0F425DF0, 16 bytes long.
 Data: <&#184; A             > B8 02 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027F0F425DA0, 16 bytes long.
 Data: <  A             > 90 02 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027F0F426520, 16 bytes long.
 Data: <h A             > 68 02 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027F0F420510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000027F0F425B70, 16 bytes long.
 Data: <@ A             > 40 02 41 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027F0F410240, 320 bytes long.
 Data: <p[B       B     > 70 5B 42 0F 7F 02 00 00 10 05 42 0F 7F 02 00 00 
{283} normal block at 0x0000027F0F426390, 16 bytes long.
 Data: <0lB             > 30 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027F0F425BC0, 16 bytes long.
 Data: < lB             > 08 6C 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027F0F41F790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000027F0F426660, 16 bytes long.
 Data: <&#224;kB             > E0 6B 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027F0F41FDF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000027F0F426340, 16 bytes long.
 Data: <(kB             > 28 6B 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027F0F426110, 16 bytes long.
 Data: < kB             > 00 6B 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027F0F4267A0, 16 bytes long.
 Data: <&#216;jB             > D8 6A 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027F0F426480, 16 bytes long.
 Data: <&#176;jB             > B0 6A 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027F0F426610, 16 bytes long.
 Data: < jB             > 88 6A 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027F0F426200, 16 bytes long.
 Data: <`jB             > 60 6A 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027F0F426430, 16 bytes long.
 Data: <  B             > 00 15 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027F0F421500, 40 bytes long.
 Data: <0dB      C&#255;     > 30 64 42 0F 7F 02 00 00 20 43 FF 10 7F 02 00 00 
{269} normal block at 0x0000027F0F4264D0, 16 bytes long.
 Data: <@jB             > 40 6A 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027F0F425D50, 16 bytes long.
 Data: < jB             > 18 6A 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027F0F41FD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000027F0F425CB0, 16 bytes long.
 Data: <&#240;iB             > F0 69 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027F0F4269F0, 992 bytes long.
 Data: <&#176;\B     0&#253;A     > B0 5C 42 0F 7F 02 00 00 30 FD 41 0F 7F 02 00 00 
{101} normal block at 0x0000027F0F41FAF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000027F0F41DD50, 16 bytes long.
 Data: <  B             > 90 14 42 0F 7F 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000027F0F421490, 40 bytes long.
 Data: <P&#221;A     &#240;&#250;A     > 50 DD 41 0F 7F 02 00 00 F0 FA 41 0F 7F 02 00 00 
{78} normal block at 0x0000027F0F41E0C0, 16 bytes long.
 Data: < &#234;&#174;	&#246;           > 80 EA AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000027F0F41DE90, 16 bytes long.
 Data: <@&#233;&#174;	&#246;           > 40 E9 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000027F0F41DFD0, 16 bytes long.
 Data: <&#248;W&#171;	&#246;           > F8 57 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027F0F41DBC0, 16 bytes long.
 Data: <&#216;W&#171;	&#246;           > D8 57 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027F0F41D6C0, 16 bytes long.
 Data: <P &#171;	&#246;           > 50 04 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027F0F41E2F0, 16 bytes long.
 Data: <0 &#171;	&#246;           > 30 04 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027F0F41DE40, 16 bytes long.
 Data: <&#224; &#171;	&#246;           > E0 02 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027F0F41D8A0, 16 bytes long.
 Data: <  &#171;	&#246;           > 10 04 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027F0F41E2A0, 16 bytes long.
 Data: <p &#171;	&#246;           > 70 04 AB 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027F0F41E390, 16 bytes long.
 Data: < &#192;&#169;	&#246;           > 18 C0 A9 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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