Task 38627220

Name cdk8_A02_A01_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND1683_1
Workunit 31577184
Created 24 Apr 2026, 11:35:52 UTC
Sent 24 Apr 2026, 11:36:10 UTC
Report deadline 29 Apr 2026, 11:36:10 UTC
Received 24 Apr 2026, 17:25:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652183
Run time 5 hours 43 min 38 sec
CPU time 5 hours 14 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 956.82 MB
Peak swap size 11.80 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:39:20 (6236): wrapper (7.9.26016): starting
05:39:20 (6236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A01_0.pdb
QB_A02_A01_0.xml
QB_A02_A01.inpcrd
QB_A02_A01_input.yaml
QB_A02_A01.pdb
QB_A02_A01.prmtop
QB_A02_A01_sys.xml
run.bat
run.sh
05:39:22 (6236): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:39:22 (6236): 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\1\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\1\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
11:25:18 (6236): C:/Windows/system32/cmd.exe exited; CPU time 18860.062500
11:25:18 (6236): 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: 455879361 bytes.
Dumping objects ->
{3835258} normal block at 0x0000024EFC7C7DD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000024EFAA04720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000024EFAA04C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000024EFAA04BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000024EFAA04950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000024EFC7D60C0, 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) : {3835170} normal block at 0x0000024EFA9FD2F0, 8 bytes long.
 Data: <  &#226;&#250;N   > 00 00 E2 FA 4E 02 00 00 
{3833959} normal block at 0x0000024EFA9FD840, 8 bytes long.
 Data: < &#214;&#158;&#250;N   > 90 D6 9E FA 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024EFA9F0800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024EFA9F1AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024EFAA05C20, 16 bytes long.
 Data: <&#168;e&#160;&#250;N           > A8 65 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024EFAA05B80, 16 bytes long.
 Data: < e&#160;&#250;N           > 80 65 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024EFAA00790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024EFAA05EA0, 16 bytes long.
 Data: <Xe&#160;&#250;N           > 58 65 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024EFAA052C0, 16 bytes long.
 Data: <0e&#160;&#250;N           > 30 65 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024EFAA05F40, 16 bytes long.
 Data: < e&#160;&#250;N           > 08 65 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024EFAA05680, 16 bytes long.
 Data: <&#224;d&#160;&#250;N           > E0 64 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024EFAA04D40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024EFAA05DB0, 16 bytes long.
 Data: <&#232;(&#159;&#250;N           > E8 28 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024EFAA011B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024EFAA05EF0, 16 bytes long.
 Data: <&#192;(&#159;&#250;N           > C0 28 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024EFAA05630, 16 bytes long.
 Data: < (&#159;&#250;N           > 98 28 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024EFAA05D10, 16 bytes long.
 Data: <p(&#159;&#250;N           > 70 28 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024EFAA05590, 16 bytes long.
 Data: <H(&#159;&#250;N           > 48 28 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024EFAA05360, 16 bytes long.
 Data: < (&#159;&#250;N           > 20 28 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024EFAA06210, 16 bytes long.
 Data: <&#248;'&#159;&#250;N           > F8 27 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024EFAA01150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024EFAA05B30, 16 bytes long.
 Data: <&#208;'&#159;&#250;N           > D0 27 9F FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024EFA9F27D0, 320 bytes long.
 Data: <0[&#160;&#250;N   P &#160;&#250;N   > 30 5B A0 FA 4E 02 00 00 50 11 A0 FA 4E 02 00 00 
{275} normal block at 0x0000024EFAA061C0, 16 bytes long.
 Data: <&#192;d&#160;&#250;N           > C0 64 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024EFAA060D0, 16 bytes long.
 Data: < d&#160;&#250;N           > 98 64 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024EFAA00D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024EFAA057C0, 16 bytes long.
 Data: <pd&#160;&#250;N           > 70 64 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024EFAA01030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024EFAA05400, 16 bytes long.
 Data: <&#184;c&#160;&#250;N           > B8 63 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024EFAA05FE0, 16 bytes long.
 Data: < c&#160;&#250;N           > 90 63 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024EFAA06170, 16 bytes long.
 Data: <hc&#160;&#250;N           > 68 63 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024EFAA05A40, 16 bytes long.
 Data: <@c&#160;&#250;N           > 40 63 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024EFAA056D0, 16 bytes long.
 Data: < c&#160;&#250;N           > 18 63 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024EFAA05F90, 16 bytes long.
 Data: <&#240;b&#160;&#250;N           > F0 62 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024EFAA05950, 16 bytes long.
 Data: < K&#160;&#250;N           > 80 4B A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024EFAA04B80, 40 bytes long.
 Data: <PY&#160;&#250;N   &#192;`}&#252;N   > 50 59 A0 FA 4E 02 00 00 C0 60 7D FC 4E 02 00 00 
{261} normal block at 0x0000024EFAA05540, 16 bytes long.
 Data: <&#208;b&#160;&#250;N           > D0 62 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024EFAA05CC0, 16 bytes long.
 Data: <&#168;b&#160;&#250;N           > A8 62 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024EFAA00AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024EFAA05AE0, 16 bytes long.
 Data: < b&#160;&#250;N           > 80 62 A0 FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024EFAA06280, 992 bytes long.
 Data: <&#224;Z&#160;&#250;N   &#240; &#160;&#250;N   > E0 5A A0 FA 4E 02 00 00 F0 0A A0 FA 4E 02 00 00 
{93} normal block at 0x0000024EFAA00F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024EFA9FD250, 16 bytes long.
 Data: < &#228;&#158;&#250;N           > 80 E4 9E FA 4E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024EFA9EE480, 40 bytes long.
 Data: <P&#210;&#159;&#250;N     &#160;&#250;N   > 50 D2 9F FA 4E 02 00 00 10 0F A0 FA 4E 02 00 00 
{70} normal block at 0x0000024EFA9FDAC0, 16 bytes long.
 Data: < &#234;&#231;"&#247;           > 80 EA E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024EFA9FD890, 16 bytes long.
 Data: <@&#233;&#231;"&#247;           > 40 E9 E7 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024EFA9FD160, 16 bytes long.
 Data: <&#248;W&#228;"&#247;           > F8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024EFA9FDC00, 16 bytes long.
 Data: <&#216;W&#228;"&#247;           > D8 57 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024EFA9FDB60, 16 bytes long.
 Data: <P &#228;"&#247;           > 50 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024EFA9FD9D0, 16 bytes long.
 Data: <0 &#228;"&#247;           > 30 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024EFA9FD570, 16 bytes long.
 Data: <&#224; &#228;"&#247;           > E0 02 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024EFA9FD0C0, 16 bytes long.
 Data: <  &#228;"&#247;           > 10 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024EFA9FD070, 16 bytes long.
 Data: <p &#228;"&#247;           > 70 04 E4 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024EFA9FD1B0, 16 bytes long.
 Data: < &#192;&#226;"&#247;           > 18 C0 E2 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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