Task 38634666

Name cdk8_A24_A29_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND1098_1
Workunit 31575321
Created 28 Apr 2026, 8:54:48 UTC
Sent 28 Apr 2026, 8:54:52 UTC
Report deadline 3 May 2026, 8:54:52 UTC
Received 29 Apr 2026, 3:50:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 5 hours 54 min 28 sec
CPU time 5 hours 13 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,002.43 MB
Peak swap size 13.45 GB
Peak disk usage 3.17 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:51:22 (16804): wrapper (7.9.26016): starting
23:51:23 (16804): 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
23:51:26 (16804): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:51:26 (16804): 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:\Boinc\005\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:\Boinc\005\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
05:50:03 (16804): C:/Windows/system32/cmd.exe exited; CPU time 18836.578125
05:50:03 (16804): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 670849897 bytes.
Dumping objects ->
{3835543} normal block at 0x0000025A4AB94D50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000025A4C946020, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x0000025A4C9451E0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x0000025A4C9466E0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x0000025A4C9462C0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x0000025A4AB94B20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x0000025A4ABEAB50, 140 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) : {3835453} normal block at 0x0000025A4AB8DC40, 8 bytes long.
 Data: <  &#180;JZ   > 00 00 B4 4A 5A 02 00 00 
{3834677} normal block at 0x0000025A4ABEA9B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000025A4AB8D830, 8 bytes long.
 Data: <&#240;&#213;&#183;JZ   > F0 D5 B7 4A 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025A4AB80FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025A4AB818F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000025A4AB95580, 16 bytes long.
 Data: <He&#185;JZ           > 48 65 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025A4AB95530, 16 bytes long.
 Data: < e&#185;JZ           > 20 65 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025A4AB90E30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000025A4AB95850, 16 bytes long.
 Data: <&#248;d&#185;JZ           > F8 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A4AB95EE0, 16 bytes long.
 Data: <&#208;d&#185;JZ           > D0 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025A4AB953A0, 16 bytes long.
 Data: <&#168;d&#185;JZ           > A8 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025A4AB95300, 16 bytes long.
 Data: < d&#185;JZ           > 80 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A4AB94880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000025A4AB95760, 16 bytes long.
 Data: <&#216;&#236;&#183;JZ           > D8 EC B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025A4AB90DD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000025A4AB952B0, 16 bytes long.
 Data: <&#176;&#236;&#183;JZ           > B0 EC B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A4AB95710, 16 bytes long.
 Data: < &#236;&#183;JZ           > 88 EC B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025A4AB95E40, 16 bytes long.
 Data: <`&#236;&#183;JZ           > 60 EC B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025A4AB95350, 16 bytes long.
 Data: <8&#236;&#183;JZ           > 38 EC B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A4AB96160, 16 bytes long.
 Data: < &#236;&#183;JZ           > 10 EC B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025A4AB95B70, 16 bytes long.
 Data: <&#232;&#235;&#183;JZ           > E8 EB B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A4AB90950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000025A4AB956C0, 16 bytes long.
 Data: <&#192;&#235;&#183;JZ           > C0 EB B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A4AB7EBC0, 320 bytes long.
 Data: <&#192;V&#185;JZ   P	&#185;JZ   > C0 56 B9 4A 5A 02 00 00 50 09 B9 4A 5A 02 00 00 
{270} normal block at 0x0000025A4AB96110, 16 bytes long.
 Data: <`d&#185;JZ           > 60 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025A4AB95260, 16 bytes long.
 Data: <8d&#185;JZ           > 38 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025A4AB912B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000025A4AB95BC0, 16 bytes long.
 Data: < d&#185;JZ           > 10 64 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A4AB90650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000025A4AB95670, 16 bytes long.
 Data: <Xc&#185;JZ           > 58 63 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025A4AB96070, 16 bytes long.
 Data: <0c&#185;JZ           > 30 63 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A4AB95DA0, 16 bytes long.
 Data: < c&#185;JZ           > 08 63 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025A4AB961B0, 16 bytes long.
 Data: <&#224;b&#185;JZ           > E0 62 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025A4AB95DF0, 16 bytes long.
 Data: <&#184;b&#185;JZ           > B8 62 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025A4AB96020, 16 bytes long.
 Data: < b&#185;JZ           > 90 62 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025A4AB95F80, 16 bytes long.
 Data: <PF&#185;JZ           > 50 46 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025A4AB94650, 40 bytes long.
 Data: < _&#185;JZ    K&#185;JZ   > 80 5F B9 4A 5A 02 00 00 20 4B B9 4A 5A 02 00 00 
{256} normal block at 0x0000025A4AB95D50, 16 bytes long.
 Data: <pb&#185;JZ           > 70 62 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025A4AB95C60, 16 bytes long.
 Data: <Hb&#185;JZ           > 48 62 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025A4AB90710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000025A4AB95490, 16 bytes long.
 Data: < b&#185;JZ           > 20 62 B9 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025A4AB96220, 992 bytes long.
 Data: < T&#185;JZ     &#185;JZ   > 90 54 B9 4A 5A 02 00 00 10 07 B9 4A 5A 02 00 00 
{88} normal block at 0x0000025A4AB910D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000025A4AB8DA60, 16 bytes long.
 Data: <&#192;&#191;&#183;JZ           > C0 BF B7 4A 5A 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000025A4AB7BFC0, 40 bytes long.
 Data: <`&#218;&#184;JZ   &#208; &#185;JZ   > 60 DA B8 4A 5A 02 00 00 D0 10 B9 4A 5A 02 00 00 
{65} normal block at 0x0000025A4AB8DB00, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025A4AB8D7E0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025A4AB8D290, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025A4AB8DBA0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025A4AB8D560, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025A4AB8D010, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025A4AB8DAB0, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025A4AB8DB50, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025A4AB8CF70, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025A4AB8D150, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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