Task 38628833

Name cdk8_A24_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND9854_0
Workunit 31578412
Created 24 Apr 2026, 22:18:49 UTC
Sent 24 Apr 2026, 22:18:54 UTC
Report deadline 29 Apr 2026, 22:18:54 UTC
Received 25 Apr 2026, 11:15:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651854
Run time 11 hours 9 min 26 sec
CPU time 11 hours 9 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 956.07 MB
Peak swap size 7.24 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:16:01 (4840): wrapper (7.9.26016): starting
02:16:01 (4840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
02:16:03 (4840): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:16:03 (4840): 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.
tar: run.log: file changed as we read it
13:14:17 (4840): C:/Windows/system32/cmd.exe exited; CPU time 40166.718750
13:14:17 (4840): 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: 491581265 bytes.
Dumping objects ->
{3835364} normal block at 0x00000211CBD3D6C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x00000211CA1C5280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x00000211CA1C54B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x00000211CA1C5440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000211CA1C5520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x00000211CBD866F0, 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) : {3835276} normal block at 0x00000211CA1BE1B0, 8 bytes long.
 Data: <  e&#202;    > 00 00 65 CA 11 02 00 00 
{3833961} normal block at 0x00000211CA1BDB70, 8 bytes long.
 Data: < &#217; &#202;    > 20 D9 1A CA 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000211CA1B10E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000211CA1B1CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000211CA1C6460, 16 bytes long.
 Data: <&#216;n &#202;            > D8 6E 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000211CA1C6410, 16 bytes long.
 Data: <&#176;n &#202;            > B0 6E 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000211CA1C0090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000211CA1C6050, 16 bytes long.
 Data: < n &#202;            > 88 6E 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000211CA1C5F60, 16 bytes long.
 Data: <`n &#202;            > 60 6E 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000211CA1C5E70, 16 bytes long.
 Data: <8n &#202;            > 38 6E 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000211CA1C6000, 16 bytes long.
 Data: < n &#202;            > 10 6E 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000211CA1C5050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000211CA1C5E20, 16 bytes long.
 Data: < &#244; &#202;            > 88 F4 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000211CA1BFF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000211CA1C6280, 16 bytes long.
 Data: <`&#244; &#202;            > 60 F4 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211CA1C5C90, 16 bytes long.
 Data: <8&#244; &#202;            > 38 F4 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000211CA1C5FB0, 16 bytes long.
 Data: < &#244; &#202;            > 10 F4 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000211CA1C61E0, 16 bytes long.
 Data: <&#232;&#243; &#202;            > E8 F3 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211CA1C5C40, 16 bytes long.
 Data: <&#192;&#243; &#202;            > C0 F3 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211CA1C5D80, 16 bytes long.
 Data: < &#243; &#202;            > 98 F3 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000211CA1C05D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000211CA1C6AA0, 16 bytes long.
 Data: <p&#243; &#202;            > 70 F3 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211CA1AF370, 320 bytes long.
 Data: <&#160;j &#202;    &#208;  &#202;    > A0 6A 1C CA 11 02 00 00 D0 05 1C CA 11 02 00 00 
{276} normal block at 0x00000211CA1C65A0, 16 bytes long.
 Data: <&#240;m &#202;            > F0 6D 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211CA1C5BF0, 16 bytes long.
 Data: <&#200;m &#202;            > C8 6D 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000211CA1C0210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000211CA1C5DD0, 16 bytes long.
 Data: <&#160;m &#202;            > A0 6D 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000211CA1BF7F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000211CA1C6A50, 16 bytes long.
 Data: <&#232;l &#202;            > E8 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000211CA1C6500, 16 bytes long.
 Data: <&#192;l &#202;            > C0 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211CA1C69B0, 16 bytes long.
 Data: < l &#202;            > 98 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211CA1C6B40, 16 bytes long.
 Data: <pl &#202;            > 70 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000211CA1C67D0, 16 bytes long.
 Data: <Hl &#202;            > 48 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211CA1C5D30, 16 bytes long.
 Data: < l &#202;            > 20 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211CA1C5F10, 16 bytes long.
 Data: <&#224;V &#202;            > E0 56 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211CA1C56E0, 40 bytes long.
 Data: < _ &#202;    &#240;f&#216;&#203;    > 10 5F 1C CA 11 02 00 00 F0 66 D8 CB 11 02 00 00 
{262} normal block at 0x00000211CA1C6190, 16 bytes long.
 Data: < l &#202;            > 00 6C 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211CA1C68C0, 16 bytes long.
 Data: <&#216;k &#202;            > D8 6B 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211CA1BF790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000211CA1C6910, 16 bytes long.
 Data: <&#176;k &#202;            > B0 6B 1C CA 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000211CA1C6BB0, 992 bytes long.
 Data: < i &#202;     &#247; &#202;    > 10 69 1C CA 11 02 00 00 90 F7 1B CA 11 02 00 00 
{94} normal block at 0x00000211CA1C0570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000211CA1BE070, 16 bytes long.
 Data: < &#212; &#202;            > 80 D4 1A CA 11 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000211CA1AD480, 40 bytes long.
 Data: <p&#224; &#202;    p  &#202;    > 70 E0 1B CA 11 02 00 00 70 05 1C CA 11 02 00 00 
{71} normal block at 0x00000211CA1BE020, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000211CA1BD990, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000211CA1BD850, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000211CA1BE390, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211CA1BD800, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000211CA1BE0C0, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000211CA1BDE90, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211CA1BD7B0, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211CA1BD940, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000211CA1BE110, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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