Task 38630630

Name cdk8_A19_A09_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND9566_1
Workunit 31578603
Created 25 Apr 2026, 14:54:36 UTC
Sent 25 Apr 2026, 14:54:50 UTC
Report deadline 30 Apr 2026, 14:54:50 UTC
Received 29 Apr 2026, 1:02:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 days 9 hours 29 min 49 sec
CPU time 1 days 9 hours 29 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 915.13 MB
Peak swap size 7.05 GB
Peak disk usage 3.35 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:48:28 (5332): wrapper (7.9.26016): starting
11:48:28 (5332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
11:48:33 (5332): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:48:33 (5332): 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\12\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\12\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
21:01:45 (5332): C:/Windows/system32/cmd.exe exited; CPU time 120589.796875
21:01:45 (5332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1518624217 bytes.
Dumping objects ->
{3835203} normal block at 0x000002124CCCA020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002124CCCA5D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002124CCCA410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000002124CCCA560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000002124B04B9A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000002124CC6B4B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835117} normal block at 0x000002124CCCD8F0, 102 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) : {3835114} normal block at 0x000002124B04F270, 8 bytes long.
 Data: <  &#161;L    > 00 00 A1 4C 12 02 00 00 
{3834517} normal block at 0x000002124CCCE6B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000002124B04F090, 8 bytes long.
 Data: <&#176;&#140;&#204;L    > B0 8C CC 4C 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002124B050BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002124B03B490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000002124B046CD0, 16 bytes long.
 Data: <&#248;! K            > F8 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002124B046A00, 16 bytes long.
 Data: <&#208;! K            > D0 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002124B04CE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000002124B046910, 16 bytes long.
 Data: <&#168;! K            > A8 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002124B046AF0, 16 bytes long.
 Data: < ! K            > 80 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002124B046B90, 16 bytes long.
 Data: <X! K            > 58 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002124B047720, 16 bytes long.
 Data: <0! K            > 30 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002124B04BA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000002124B0475E0, 16 bytes long.
 Data: <8&#177; K            > 38 B1 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002124B04D050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000002124B0469B0, 16 bytes long.
 Data: < &#177; K            > 10 B1 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002124B047630, 16 bytes long.
 Data: <&#232;&#176; K            > E8 B0 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002124B046C80, 16 bytes long.
 Data: <&#192;&#176; K            > C0 B0 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002124B046B40, 16 bytes long.
 Data: < &#176; K            > 98 B0 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002124B04F310, 16 bytes long.
 Data: <p&#176; K            > 70 B0 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002124B04F1D0, 16 bytes long.
 Data: <H&#176; K            > 48 B0 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002124B04CFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000002124B04F3B0, 16 bytes long.
 Data: < &#176; K            > 20 B0 03 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002124B03B020, 320 bytes long.
 Data: <&#176;&#243; K    &#240;&#207; K    > B0 F3 04 4B 12 02 00 00 F0 CF 04 4B 12 02 00 00 
{265} normal block at 0x000002124B04F2C0, 16 bytes long.
 Data: < ! K            > 10 21 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002124B04F040, 16 bytes long.
 Data: <&#232;  K            > E8 20 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002124B04CE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000002124B04F180, 16 bytes long.
 Data: <&#192;  K            > C0 20 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002124B04C990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000002124B04EFA0, 16 bytes long.
 Data: <   K            > 08 20 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002124B04EF00, 16 bytes long.
 Data: <&#224;  K            > E0 1F 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002124B04EF50, 16 bytes long.
 Data: <&#184;  K            > B8 1F 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002124B04EEB0, 16 bytes long.
 Data: <   K            > 90 1F 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002124B04F220, 16 bytes long.
 Data: <h  K            > 68 1F 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002124B04EE60, 16 bytes long.
 Data: <@  K            > 40 1F 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002124B04EE10, 16 bytes long.
 Data: < &#189; K            > 20 BD 04 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002124B04BD20, 40 bytes long.
 Data: < &#238; K    &#176;&#180;&#198;L    > 10 EE 04 4B 12 02 00 00 B0 B4 C6 4C 12 02 00 00 
{251} normal block at 0x000002124B04ECD0, 16 bytes long.
 Data: <   K            > 20 1F 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002124B04F130, 16 bytes long.
 Data: <&#248;  K            > F8 1E 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002124B04D290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000002124B04F0E0, 16 bytes long.
 Data: <&#208;  K            > D0 1E 05 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000002124B051ED0, 992 bytes long.
 Data: <&#224;&#240; K     &#210; K    > E0 F0 04 4B 12 02 00 00 90 D2 04 4B 12 02 00 00 
{83} normal block at 0x000002124B04C810, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000002124B046AA0, 16 bytes long.
 Data: < &#186; K            > 10 BA 04 4B 12 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002124B04BA10, 40 bytes long.
 Data: <&#160;j K     &#200; K    > A0 6A 04 4B 12 02 00 00 10 C8 04 4B 12 02 00 00 
{60} normal block at 0x000002124B0471D0, 16 bytes long.
 Data: < &#234;&#201;&#217;&#246;           > 80 EA C9 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002124B046A50, 16 bytes long.
 Data: <@&#233;&#201;&#217;&#246;           > 40 E9 C9 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002124B0472C0, 16 bytes long.
 Data: <&#248;W&#198;&#217;&#246;           > F8 57 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002124B046F00, 16 bytes long.
 Data: <&#216;W&#198;&#217;&#246;           > D8 57 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002124B046870, 16 bytes long.
 Data: <P &#198;&#217;&#246;           > 50 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002124B046E10, 16 bytes long.
 Data: <0 &#198;&#217;&#246;           > 30 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002124B047180, 16 bytes long.
 Data: <&#224; &#198;&#217;&#246;           > E0 02 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002124B046F50, 16 bytes long.
 Data: <  &#198;&#217;&#246;           > 10 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002124B046960, 16 bytes long.
 Data: <p &#198;&#217;&#246;           > 70 04 C6 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000002124B0474F0, 16 bytes long.
 Data: < &#192;&#196;&#217;&#246;           > 18 C0 C4 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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