Task 38627767

Name cdk8_A24_A29_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND1292_0
Workunit 31577585
Created 24 Apr 2026, 13:14:04 UTC
Sent 24 Apr 2026, 13:14:40 UTC
Report deadline 29 Apr 2026, 13:14:40 UTC
Received 25 Apr 2026, 16:46:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 12 hours 9 min 11 sec
CPU time 7 hours 26 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 964.70 MB
Peak swap size 10.31 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:33:12 (55480): wrapper (7.9.26016): starting
13:33:12 (55480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
13:33:13 (55480): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:33:13 (55480): 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\4\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\4\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
01:41:26 (55480): C:/Windows/system32/cmd.exe exited; CPU time 26785.468750
01:41:26 (55480): 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: 843454229 bytes.
Dumping objects ->
{3835367} normal block at 0x00000227572FF520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x00000227572FF210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x00000227572FF4B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x00000227572FECD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x00000227572FEDB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x000002275AD96380, 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) : {3835279} normal block at 0x00000227572F73F0, 8 bytes long.
 Data: <  xW'   > 00 00 78 57 27 02 00 00 
{3834065} normal block at 0x00000227572F7120, 8 bytes long.
 Data: <P <W'   > 50 EB 3C 57 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000227572E1DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000227572E2B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000227572FBEF0, 16 bytes long.
 Data: <&#184;&#183;/W'           > B8 B7 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000227572FC440, 16 bytes long.
 Data: < &#183;/W'           > 90 B7 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000227572F4870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000227572FC4E0, 16 bytes long.
 Data: <h&#183;/W'           > 68 B7 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000227572FC350, 16 bytes long.
 Data: <@&#183;/W'           > 40 B7 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000227572FC670, 16 bytes long.
 Data: < &#183;/W'           > 18 B7 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000227572FBEA0, 16 bytes long.
 Data: < &#182;/W'           > F0 B6 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000227572F5E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000227572FC620, 16 bytes long.
 Data: <&#200;&#177;/W'           > C8 B1 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000227572F4B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000227572FBD10, 16 bytes long.
 Data: < &#177;/W'           > A0 B1 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000227572FC580, 16 bytes long.
 Data: <x&#177;/W'           > 78 B1 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000227572FC170, 16 bytes long.
 Data: <P&#177;/W'           > 50 B1 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000227572FC300, 16 bytes long.
 Data: <(&#177;/W'           > 28 B1 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000227572FC210, 16 bytes long.
 Data: < &#177;/W'           > 00 B1 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000227572FC710, 16 bytes long.
 Data: <&#216;&#176;/W'           > D8 B0 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000227572F3E50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000227572FC2B0, 16 bytes long.
 Data: <&#176;&#176;/W'           > B0 B0 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000227572FB0B0, 320 bytes long.
 Data: <&#176;&#194;/W'   P>/W'   > B0 C2 2F 57 27 02 00 00 50 3E 2F 57 27 02 00 00 
{278} normal block at 0x00000227572FBCC0, 16 bytes long.
 Data: <&#208;&#182;/W'           > D0 B6 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227572FBE50, 16 bytes long.
 Data: <&#168;&#182;/W'           > A8 B6 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000227572F4930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000227572FC490, 16 bytes long.
 Data: < &#182;/W'           > 80 B6 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000227572F4570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000227572FC260, 16 bytes long.
 Data: <&#200;&#181;/W'           > C8 B5 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000227572FC3F0, 16 bytes long.
 Data: < &#181;/W'           > A0 B5 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227572FC6C0, 16 bytes long.
 Data: <x&#181;/W'           > 78 B5 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000227572F73A0, 16 bytes long.
 Data: <P&#181;/W'           > 50 B5 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000227572F7210, 16 bytes long.
 Data: <(&#181;/W'           > 28 B5 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000227572F7170, 16 bytes long.
 Data: < &#181;/W'           > 00 B5 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000227572F6E00, 16 bytes long.
 Data: < ]/W'           > A0 5D 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000227572F5DA0, 40 bytes long.
 Data: < n/W'    c&#217;Z'   > 00 6E 2F 57 27 02 00 00 80 63 D9 5A 27 02 00 00 
{264} normal block at 0x00000227572F6B80, 16 bytes long.
 Data: < &#180;/W'           > E0 B4 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000227572F6D10, 16 bytes long.
 Data: <&#184;&#180;/W'           > B8 B4 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000227572F3FD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000227572F6A90, 16 bytes long.
 Data: < &#180;/W'           > 90 B4 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000227572FB490, 992 bytes long.
 Data: < j/W'   &#208;?/W'   > 90 6A 2F 57 27 02 00 00 D0 3F 2F 57 27 02 00 00 
{96} normal block at 0x00000227572F3F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000227572F6BD0, 16 bytes long.
 Data: < ^/W'           > 80 5E 2F 57 27 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000227572F5E80, 40 bytes long.
 Data: <&#208;k/W'    ?/W'   > D0 6B 2F 57 27 02 00 00 10 3F 2F 57 27 02 00 00 
{71} normal block at 0x00000227572F6F90, 16 bytes long.
 Data: <  ^             > 80 EA 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000227572F6C20, 16 bytes long.
 Data: <@ ^             > 40 E9 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000227572F6A40, 16 bytes long.
 Data: < W[             > F8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000227572F7260, 16 bytes long.
 Data: <&#216;W[             > D8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000227572F7030, 16 bytes long.
 Data: <P [             > 50 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000227572F65E0, 16 bytes long.
 Data: <0 [             > 30 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000227572F66D0, 16 bytes long.
 Data: <  [             > E0 02 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000227572F6F40, 16 bytes long.
 Data: <  [             > 10 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000227572F68B0, 16 bytes long.
 Data: <p [             > 70 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000227572F72B0, 16 bytes long.
 Data: < &#192;Y             > 18 C0 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra