Task 38624846

Name cdk8_A07_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9219_0
Workunit 31575186
Created 23 Apr 2026, 8:39:02 UTC
Sent 23 Apr 2026, 8:39:06 UTC
Report deadline 28 Apr 2026, 8:39:06 UTC
Received 23 Apr 2026, 22:19:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 5 hours 7 min 49 sec
CPU time 5 hours 7 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.24 MB
Peak swap size 10.38 GB
Peak disk usage 4.54 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
17:22:59 (3864): wrapper (7.9.26016): starting
17:22:59 (3864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
17:23:01 (3864): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:23:01 (3864): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835561} normal block at 0x000001951F82ABD0, 8 bytes long.
 Data: <        > 00 00 DA 1F 95 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000195213BE9B0, 1080 bytes long.
 Data: <|,              > 7C 2C 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001951F820D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:16:48 (11256): wrapper (7.9.26016): starting
19:16:48 (11256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:18:19 (11256): C:/Windows/system32/cmd.exe exited; CPU time 18469.000000
00:18:19 (11256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 306574399 bytes.
Dumping objects ->
{3850333} normal block at 0x000002B8D3C9E030, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850322} normal block at 0x000002B8D3C9D9A0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850311} normal block at 0x000002B8D1EB52D0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850300} normal block at 0x000002B8D1EB5180, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850289} normal block at 0x000002B8D1EB5260, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850258} normal block at 0x000002B8D3CE9A30, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850247} normal block at 0x000002B8D3C95270, 195 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) : {3850244} normal block at 0x000002B8D1EAB770, 8 bytes long.
 Data: <  =&#210;&#184;   > 00 00 3D D2 B8 02 00 00 
{3849418} normal block at 0x000002B8D3C94770, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x000002B8D1EAB5E0, 8 bytes long.
 Data: < &#220;&#233;&#209;&#184;   > 10 DC E9 D1 B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B8D1EA1150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B8D1EA26A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B8D1EB6860, 16 bytes long.
 Data: < p&#235;&#209;&#184;           > 08 70 EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B8D1EB5EB0, 16 bytes long.
 Data: <&#224;o&#235;&#209;&#184;           > E0 6F EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B8D1EB06B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B8D1EB6810, 16 bytes long.
 Data: <&#184;o&#235;&#209;&#184;           > B8 6F EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B8D1EB5F00, 16 bytes long.
 Data: < o&#235;&#209;&#184;           > 90 6F EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B8D1EB69A0, 16 bytes long.
 Data: <ho&#235;&#209;&#184;           > 68 6F EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B8D1EB67C0, 16 bytes long.
 Data: <@o&#235;&#209;&#184;           > 40 6F EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B8D1EB5490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B8D1EB5F50, 16 bytes long.
 Data: <8 &#234;&#209;&#184;           > 38 03 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B8D1EAFB70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B8D1EB66D0, 16 bytes long.
 Data: <  &#234;&#209;&#184;           > 10 03 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B8D1EB6590, 16 bytes long.
 Data: <&#232; &#234;&#209;&#184;           > E8 02 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B8D1EB6540, 16 bytes long.
 Data: <&#192; &#234;&#209;&#184;           > C0 02 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B8D1EB6C70, 16 bytes long.
 Data: <  &#234;&#209;&#184;           > 98 02 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B8D1EB6680, 16 bytes long.
 Data: <p &#234;&#209;&#184;           > 70 02 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B8D1EB6360, 16 bytes long.
 Data: <H &#234;&#209;&#184;           > 48 02 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8D1EAF9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B8D1EB6BD0, 16 bytes long.
 Data: <  &#234;&#209;&#184;           > 20 02 EA D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8D1EA0220, 320 bytes long.
 Data: <&#208;k&#235;&#209;&#184;   &#240;&#249;&#234;&#209;&#184;   > D0 6B EB D1 B8 02 00 00 F0 F9 EA D1 B8 02 00 00 
{274} normal block at 0x000002B8D1EB6310, 16 bytes long.
 Data: < o&#235;&#209;&#184;           > 20 6F EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B8D1EB6090, 16 bytes long.
 Data: <&#248;n&#235;&#209;&#184;           > F8 6E EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B8D1EB00B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B8D1EB64F0, 16 bytes long.
 Data: <&#208;n&#235;&#209;&#184;           > D0 6E EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B8D1EAFA50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B8D1EB6720, 16 bytes long.
 Data: < n&#235;&#209;&#184;           > 18 6E EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B8D1EB62C0, 16 bytes long.
 Data: <&#240;m&#235;&#209;&#184;           > F0 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B8D1EB6220, 16 bytes long.
 Data: <&#200;m&#235;&#209;&#184;           > C8 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B8D1EB5FA0, 16 bytes long.
 Data: <&#160;m&#235;&#209;&#184;           > A0 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B8D1EB6B30, 16 bytes long.
 Data: <xm&#235;&#209;&#184;           > 78 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B8D1EB6A40, 16 bytes long.
 Data: <Pm&#235;&#209;&#184;           > 50 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B8D1EB6400, 16 bytes long.
 Data: <0W&#235;&#209;&#184;           > 30 57 EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B8D1EB5730, 40 bytes long.
 Data: < d&#235;&#209;&#184;   0&#154;&#206;&#211;&#184;   > 00 64 EB D1 B8 02 00 00 30 9A CE D3 B8 02 00 00 
{260} normal block at 0x000002B8D1EB6270, 16 bytes long.
 Data: <0m&#235;&#209;&#184;           > 30 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B8D1EB64A0, 16 bytes long.
 Data: < m&#235;&#209;&#184;           > 08 6D EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B8D1EB0890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B8D1EB65E0, 16 bytes long.
 Data: <&#224;l&#235;&#209;&#184;           > E0 6C EB D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B8D1EB6CE0, 992 bytes long.
 Data: <&#224;e&#235;&#209;&#184;     &#235;&#209;&#184;   > E0 65 EB D1 B8 02 00 00 90 08 EB D1 B8 02 00 00 
{92} normal block at 0x000002B8D1EB0650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B8D1EAB4F0, 16 bytes long.
 Data: <&#224;&#215;&#233;&#209;&#184;           > E0 D7 E9 D1 B8 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B8D1E9D7E0, 40 bytes long.
 Data: <&#240;&#180;&#234;&#209;&#184;   P &#235;&#209;&#184;   > F0 B4 EA D1 B8 02 00 00 50 06 EB D1 B8 02 00 00 
{69} normal block at 0x000002B8D1EAB400, 16 bytes long.
 Data: < &#234;_ &#246;           > 80 EA 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B8D1EAB310, 16 bytes long.
 Data: <@&#233;_ &#246;           > 40 E9 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B8D1EAB4A0, 16 bytes long.
 Data: <&#248;W\ &#246;           > F8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B8D1EAB590, 16 bytes long.
 Data: <&#216;W\ &#246;           > D8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B8D1EAB090, 16 bytes long.
 Data: <P \ &#246;           > 50 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B8D1EAAA50, 16 bytes long.
 Data: <0 \ &#246;           > 30 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B8D1EAAC80, 16 bytes long.
 Data: <&#224; \ &#246;           > E0 02 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B8D1EAB2C0, 16 bytes long.
 Data: <  \ &#246;           > 10 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B8D1EAAC30, 16 bytes long.
 Data: <p \ &#246;           > 70 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B8D1EAAFA0, 16 bytes long.
 Data: < &#192;Z &#246;           > 18 C0 5A 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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