Task 38627412

Name cdk8_A26_A32_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND3310_0
Workunit 31577397
Created 24 Apr 2026, 11:51:36 UTC
Sent 24 Apr 2026, 12:09:26 UTC
Report deadline 29 Apr 2026, 12:09:26 UTC
Received 24 Apr 2026, 22:13:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651352
Run time 3 hours 24 min 16 sec
CPU time 3 hours 12 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,025.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 965.54 MB
Peak swap size 13.51 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:00:53 (28488): wrapper (7.9.26016): starting
18:00:53 (28488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
18:00:54 (28488): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:00:54 (28488): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835131} normal block at 0x000002A7A7A4D370, 8 bytes long.
 Data: <        > 00 00 E1 A7 A7 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000002A7A98047B0, 1080 bytes long.
 Data: <Ll      ,       > 4C 6C 00 00 CD CD CD CD 2C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A7A7A40B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:23:08 (17788): wrapper (7.9.26016): starting
22:23:08 (17788): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:12:55 (17788): C:/Windows/system32/cmd.exe exited; CPU time 6263.843750
00:12:55 (17788): called boinc_finish(0)
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: 92461136 bytes.
Dumping objects ->
{1568} normal block at 0x000001C5F7983140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1557} normal block at 0x000001C5F79830D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1546} normal block at 0x000001C5F7982F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1535} normal block at 0x000001C5F7982B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1524} normal block at 0x000001C5F7982AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1493} normal block at 0x000001C5F79732E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1482} normal block at 0x000001C5F796E8F0, 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) : {1479} normal block at 0x000001C5F7989610, 8 bytes long.
 Data: <        > 00 00 E3 F7 C5 01 00 00 
{881} normal block at 0x000001C5F796F120, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000001C5F7989890, 8 bytes long.
 Data: <        > 90 87 98 F7 C5 01 00 00 
{294} normal block at 0x000001C5F7976540, 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 0x000001C5F79892F0, 16 bytes long.
 Data: <                > D8 A0 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5F79897F0, 16 bytes long.
 Data: <                > B0 A0 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5F7984620, 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 0x000001C5F7989250, 16 bytes long.
 Data: <                > 88 A0 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5F7989CA0, 16 bytes long.
 Data: <`               > 60 A0 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5F7989C50, 16 bytes long.
 Data: <8               > 38 A0 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C5F7989480, 16 bytes long.
 Data: <                > 10 A0 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C5F7982F80, 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 0x000001C5F7989700, 16 bytes long.
 Data: <H               > 48 E8 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5F7984C80, 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 0x000001C5F7988DF0, 16 bytes long.
 Data: <                > 20 E8 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5F7989D40, 16 bytes long.
 Data: <                > F8 E7 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5F7989C00, 16 bytes long.
 Data: <                > D0 E7 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C5F7989840, 16 bytes long.
 Data: <                > A8 E7 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5F79897A0, 16 bytes long.
 Data: <                > 80 E7 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5F7989020, 16 bytes long.
 Data: <X               > 58 E7 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5F79847A0, 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 0x000001C5F7989200, 16 bytes long.
 Data: <0               > 30 E7 96 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5F796E730, 320 bytes long.
 Data: <         G      > 00 92 98 F7 C5 01 00 00 A0 47 98 F7 C5 01 00 00 
{273} normal block at 0x000001C5F79898E0, 16 bytes long.
 Data: <                > F0 9F 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C5F7989BB0, 16 bytes long.
 Data: <                > C8 9F 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5F7984AA0, 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 0x000001C5F7989750, 16 bytes long.
 Data: <                > A0 9F 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5F7984D40, 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 0x000001C5F79891B0, 16 bytes long.
 Data: <                > E8 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5F7988EE0, 16 bytes long.
 Data: <                > C0 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5F7989A70, 16 bytes long.
 Data: <                > 98 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C5F7989660, 16 bytes long.
 Data: <p               > 70 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5F7989A20, 16 bytes long.
 Data: <H               > 48 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5F7989570, 16 bytes long.
 Data: <                > 20 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5F7989B60, 16 bytes long.
 Data: < /              > F0 2F 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5F7982FF0, 40 bytes long.
 Data: <`        2      > 60 9B 98 F7 C5 01 00 00 E0 32 97 F7 C5 01 00 00 
{259} normal block at 0x000001C5F7989520, 16 bytes long.
 Data: <                > 00 9E 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5F7988E40, 16 bytes long.
 Data: <                > D8 9D 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C5F7984200, 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 0x000001C5F79895C0, 16 bytes long.
 Data: <                > B0 9D 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C5F7989DB0, 992 bytes long.
 Data: <         B      > C0 95 98 F7 C5 01 00 00 00 42 98 F7 C5 01 00 00 
{91} normal block at 0x000001C5F7984260, 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 0x000001C5F797D8A0, 16 bytes long.
 Data: < -              > C0 2D 98 F7 C5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C5F7982DC0, 40 bytes long.
 Data: <        `B      > A0 D8 97 F7 C5 01 00 00 60 42 98 F7 C5 01 00 00 
{68} normal block at 0x000001C5F797DB70, 16 bytes long.
 Data: <  )I            > 80 EA 29 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5F797DD50, 16 bytes long.
 Data: <@ )I            > 40 E9 29 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5F797DBC0, 16 bytes long.
 Data: < W&I            > F8 57 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5F797DB20, 16 bytes long.
 Data: < W&I            > D8 57 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5F797DD00, 16 bytes long.
 Data: <P &I            > 50 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5F797D9E0, 16 bytes long.
 Data: <0 &I            > 30 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5F797E480, 16 bytes long.
 Data: <  &I            > E0 02 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5F797DCB0, 16 bytes long.
 Data: <  &I            > 10 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5F797E610, 16 bytes long.
 Data: <p &I            > 70 04 26 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5F797D8F0, 16 bytes long.
 Data: <  $I            > 18 C0 24 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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