Task 38611110

Name MCL1_A08_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3611_0
Workunit 31563895
Created 15 Apr 2026, 16:07:47 UTC
Sent 15 Apr 2026, 16:07:59 UTC
Report deadline 20 Apr 2026, 16:07:59 UTC
Received 15 Apr 2026, 19:15:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 2 hours 55 min 43 sec
CPU time 2 hours 42 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 104,762.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 538.16 MB
Peak swap size 12.91 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:20:39 (51828): wrapper (7.9.26016): starting
18:20:39 (51828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
18:20:42 (51828): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:20:42 (51828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex&#130;cutable ou un fichier de commandes.
  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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:15:35 (51828): C:/Windows/system32/cmd.exe exited; CPU time 9766.750000
21:15:35 (51828): called boinc_finish(0)
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: 213114199 bytes.
Dumping objects ->
{3835597} normal block at 0x0000025C26FF2DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x0000025C26FF2BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x0000025C26FF3130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835564} normal block at 0x0000025C26FF30C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000025C2524C7F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835522} normal block at 0x0000025C271849C0, 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) : {3835509} normal block at 0x0000025C2524BF90, 8 bytes long.
 Data: <  &#238;&\   > 00 00 EE 26 5C 02 00 00 
{3833971} normal block at 0x0000025C2524B9A0, 8 bytes long.
 Data: <&#224; &#255;&\   > E0 1C FF 26 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000025C25231200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025C25232800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000025C2524BEF0, 16 bytes long.
 Data: <x&#215;$%\           > 78 D7 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025C2524BAE0, 16 bytes long.
 Data: <P&#215;$%\           > 50 D7 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025C252459A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000025C2524B7C0, 16 bytes long.
 Data: <(&#215;$%\           > 28 D7 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025C2524BE00, 16 bytes long.
 Data: < &#215;$%\           > 00 D7 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C2524C210, 16 bytes long.
 Data: <&#216;&#214;$%\           > D8 D6 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025C2524B900, 16 bytes long.
 Data: <&#176;&#214;$%\           > B0 D6 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C2524CD30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000025C2524C670, 16 bytes long.
 Data: <X&#208;$%\           > 58 D0 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025C252460C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000025C2524B8B0, 16 bytes long.
 Data: <0&#208;$%\           > 30 D0 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C2524C6C0, 16 bytes long.
 Data: < &#208;$%\           > 08 D0 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C2524B770, 16 bytes long.
 Data: <&#224;&#207;$%\           > E0 CF 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025C2524B9F0, 16 bytes long.
 Data: <&#184;&#207;$%\           > B8 CF 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C2524BFE0, 16 bytes long.
 Data: < &#207;$%\           > 90 CF 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025C2524BE50, 16 bytes long.
 Data: <h&#207;$%\           > 68 CF 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025C25245940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000025C2524C620, 16 bytes long.
 Data: <@&#207;$%\           > 40 CF 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C2524CF40, 320 bytes long.
 Data: < &#198;$%\   @Y$%\   > 20 C6 24 25 5C 02 00 00 40 59 24 25 5C 02 00 00 
{281} normal block at 0x0000025C2524C0D0, 16 bytes long.
 Data: < &#214;$%\           > 90 D6 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C2524C350, 16 bytes long.
 Data: <h&#214;$%\           > 68 D6 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C252458E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000025C2524C120, 16 bytes long.
 Data: <@&#214;$%\           > 40 D6 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025C25246060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000025C2524BDB0, 16 bytes long.
 Data: < &#213;$%\           > 88 D5 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025C2524C5D0, 16 bytes long.
 Data: <`&#213;$%\           > 60 D5 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C2524C4E0, 16 bytes long.
 Data: <8&#213;$%\           > 38 D5 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C2524BD10, 16 bytes long.
 Data: < &#213;$%\           > 10 D5 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025C2524BCC0, 16 bytes long.
 Data: <&#232;&#212;$%\           > E8 D4 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C2524BEA0, 16 bytes long.
 Data: <&#192;&#212;$%\           > C0 D4 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C2524C490, 16 bytes long.
 Data: < &#202;$%\           > 90 CA 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C2524CA90, 40 bytes long.
 Data: < &#196;$%\   &#192;I '\   > 90 C4 24 25 5C 02 00 00 C0 49 18 27 5C 02 00 00 
{267} normal block at 0x0000025C2524C260, 16 bytes long.
 Data: <&#160;&#212;$%\           > A0 D4 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025C2524BC20, 16 bytes long.
 Data: <x&#212;$%\           > 78 D4 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C25245DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000025C2524BA90, 16 bytes long.
 Data: <P&#212;$%\           > 50 D4 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C2524D450, 992 bytes long.
 Data: < &#186;$%\   &#192;]$%\   > 90 BA 24 25 5C 02 00 00 C0 5D 24 25 5C 02 00 00 
{99} normal block at 0x0000025C25245CA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000025C2524C300, 16 bytes long.
 Data: <P&#204;$%\           > 50 CC 24 25 5C 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000025C2524CC50, 40 bytes long.
 Data: < &#195;$%\   &#160;\$%\   > 00 C3 24 25 5C 02 00 00 A0 5C 24 25 5C 02 00 00 
{76} normal block at 0x0000025C2523D910, 16 bytes long.
 Data: < &#234;&#216;&#156;&#247;           > 80 EA D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025C2523E7C0, 16 bytes long.
 Data: <@&#233;&#216;&#156;&#247;           > 40 E9 D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025C2523DE10, 16 bytes long.
 Data: <&#248;W&#213;&#156;&#247;           > F8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025C2523E630, 16 bytes long.
 Data: <&#216;W&#213;&#156;&#247;           > D8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025C2523DDC0, 16 bytes long.
 Data: <P &#213;&#156;&#247;           > 50 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025C2523DCD0, 16 bytes long.
 Data: <0 &#213;&#156;&#247;           > 30 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025C2523E5E0, 16 bytes long.
 Data: <&#224; &#213;&#156;&#247;           > E0 02 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C2523DB90, 16 bytes long.
 Data: <  &#213;&#156;&#247;           > 10 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C2523E590, 16 bytes long.
 Data: <p &#213;&#156;&#247;           > 70 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C2523DE60, 16 bytes long.
 Data: < &#192;&#211;&#156;&#247;           > 18 C0 D3 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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