Task 38600701

Name MCL1_A01_A27_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND5594_0
Workunit 31555378
Created 9 Apr 2026, 6:13:12 UTC
Sent 9 Apr 2026, 6:13:19 UTC
Report deadline 14 Apr 2026, 6:13:19 UTC
Received 9 Apr 2026, 6:17:41 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 602561
Run time 1 min 31 sec
CPU time 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,246.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 58.76 MB
Peak swap size 6.68 GB
Peak disk usage 1.54 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:15:56 (16568): wrapper (7.9.26016): starting
08:15:56 (16568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
08:15:58 (16568): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:15:58 (16568): 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 'E:\BOINC_DATA\slots\1\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 'E:\BOINC_DATA\slots\1\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.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "E:\BOINC_DATA\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\BOINC_DATA\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 10, in rbfe_production
    from atom_openmm.openmm_async_re import openmm_job_RBFE
  File "E:\BOINC_DATA\slots\1\Lib\site-packages\atom_openmm\openmm_async_re.py", line 11, in <module>
    from openmm.app import *
  File "E:\BOINC_DATA\slots\1\Lib\site-packages\openmm\app\__init__.py", line 19, in <module>
    from .forcefield import ForceField
MemoryError
08:16:24 (16568): C:/Windows/system32/cmd.exe exited; CPU time 2.406250
08:16:24 (16568): app exit status: 0x16
08:16:24 (16568): called boinc_finish(195)
0 bytes in 0 Free Blocks.
348 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: 862234 bytes.
Dumping objects ->
{3835314} normal block at 0x000001B1A54512C0, 48 bytes long.
 Data: <PATH=E:\BOINC_DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835303} normal block at 0x000001B1A54E5550, 32 bytes long.
 Data: <HOME=E:\BOINC_DA> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835292} normal block at 0x000001B1A54E4BF0, 32 bytes long.
 Data: <TMP=E:\BOINC_DAT> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835281} normal block at 0x000001B1A54E5C10, 32 bytes long.
 Data: <TEMP=E:\BOINC_DA> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835270} normal block at 0x000001B1A54E4E30, 32 bytes long.
 Data: <TMPDIR=E:\BOINC_> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5F 
{3835239} normal block at 0x000001B1A5450FB0, 48 bytes long.
 Data: <PATH=E:\BOINC_DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835228} normal block at 0x000001B1A54B0020, 86 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) : {3835225} normal block at 0x000001B1A36FDCF0, 8 bytes long.
 Data: <  &#216;&#163;&#177;   > 00 00 D8 A3 B1 01 00 00 
{3834582} normal block at 0x000001B1A54B05C0, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B1A36FE380, 8 bytes long.
 Data: <&#192;lO&#165;&#177;   > C0 6C 4F A5 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B1A36F4990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B1A36F5E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B1A3709BA0, 16 bytes long.
 Data: < &#162;p&#163;&#177;           > 08 A2 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B1A3709A10, 16 bytes long.
 Data: <&#224;&#161;p&#163;&#177;           > E0 A1 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B1A3704B00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B1A3709920, 16 bytes long.
 Data: <&#184;&#161;p&#163;&#177;           > B8 A1 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B1A3708F20, 16 bytes long.
 Data: < &#161;p&#163;&#177;           > 90 A1 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B1A37098D0, 16 bytes long.
 Data: <h&#161;p&#163;&#177;           > 68 A1 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B1A3709B50, 16 bytes long.
 Data: <@&#161;p&#163;&#177;           > 40 A1 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B1A3703760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B1A3709880, 16 bytes long.
 Data: <&#168;:o&#163;&#177;           > A8 3A 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B1A3705160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B1A37090B0, 16 bytes long.
 Data: < :o&#163;&#177;           > 80 3A 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B1A3709830, 16 bytes long.
 Data: <X:o&#163;&#177;           > 58 3A 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B1A37097E0, 16 bytes long.
 Data: <0:o&#163;&#177;           > 30 3A 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B1A3709600, 16 bytes long.
 Data: < :o&#163;&#177;           > 08 3A 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B1A37095B0, 16 bytes long.
 Data: <&#224;9o&#163;&#177;           > E0 39 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B1A3709D30, 16 bytes long.
 Data: <&#184;9o&#163;&#177;           > B8 39 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B1A3704860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B1A3709420, 16 bytes long.
 Data: < 9o&#163;&#177;           > 90 39 6F A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B1A36F3990, 320 bytes long.
 Data: < &#148;p&#163;&#177;   `Hp&#163;&#177;   > 20 94 70 A3 B1 01 00 00 60 48 70 A3 B1 01 00 00 
{273} normal block at 0x000001B1A3709CE0, 16 bytes long.
 Data: < &#161;p&#163;&#177;           > 20 A1 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B1A3709C90, 16 bytes long.
 Data: <&#248;&#160;p&#163;&#177;           > F8 A0 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B1A3705100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B1A37093D0, 16 bytes long.
 Data: <&#208;&#160;p&#163;&#177;           > D0 A0 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B1A3704800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B1A3709560, 16 bytes long.
 Data: < &#160;p&#163;&#177;           > 18 A0 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B1A3709330, 16 bytes long.
 Data: <&#240;&#159;p&#163;&#177;           > F0 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B1A3709100, 16 bytes long.
 Data: <&#200;&#159;p&#163;&#177;           > C8 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B1A3709BF0, 16 bytes long.
 Data: <&#160;&#159;p&#163;&#177;           > A0 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B1A3709650, 16 bytes long.
 Data: <x&#159;p&#163;&#177;           > 78 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B1A3709740, 16 bytes long.
 Data: <P&#159;p&#163;&#177;           > 50 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B1A3709240, 16 bytes long.
 Data: < 9p&#163;&#177;           > 20 39 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B1A3703920, 40 bytes long.
 Data: <@&#146;p&#163;&#177;   &#176; E&#165;&#177;   > 40 92 70 A3 B1 01 00 00 B0 0F 45 A5 B1 01 00 00 
{259} normal block at 0x000001B1A3709B00, 16 bytes long.
 Data: <0&#159;p&#163;&#177;           > 30 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B1A3709380, 16 bytes long.
 Data: < &#159;p&#163;&#177;           > 08 9F 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B1A37056A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B1A37092E0, 16 bytes long.
 Data: <&#224;&#158;p&#163;&#177;           > E0 9E 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B1A3709EE0, 992 bytes long.
 Data: <&#224;&#146;p&#163;&#177;   &#160;Vp&#163;&#177;   > E0 92 70 A3 B1 01 00 00 A0 56 70 A3 B1 01 00 00 
{91} normal block at 0x000001B1A3705640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B1A36FD890, 16 bytes long.
 Data: <&#240;6p&#163;&#177;           > F0 36 70 A3 B1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B1A37036F0, 40 bytes long.
 Data: < &#216;o&#163;&#177;   @Vp&#163;&#177;   > 90 D8 6F A3 B1 01 00 00 40 56 70 A3 B1 01 00 00 
{68} normal block at 0x000001B1A36FDCA0, 16 bytes long.
 Data: < &#234;&#185; &#247;           > 80 EA B9 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B1A36FDFC0, 16 bytes long.
 Data: <@&#233;&#185; &#247;           > 40 E9 B9 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B1A36FDBB0, 16 bytes long.
 Data: <&#248;W&#182; &#247;           > F8 57 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B1A36FDC00, 16 bytes long.
 Data: <&#216;W&#182; &#247;           > D8 57 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B1A36FDF20, 16 bytes long.
 Data: <P &#182; &#247;           > 50 04 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B1A36FDA20, 16 bytes long.
 Data: <0 &#182; &#247;           > 30 04 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B1A36FE330, 16 bytes long.
 Data: <&#224; &#182; &#247;           > E0 02 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B1A36FD980, 16 bytes long.
 Data: <  &#182; &#247;           > 10 04 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B1A36FD480, 16 bytes long.
 Data: <p &#182; &#247;           > 70 04 B6 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B1A36FD930, 16 bytes long.
 Data: < &#192;&#180; &#247;           > 18 C0 B4 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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