Task 38629213

Name cdk8_A31_A32_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND3829_2
Workunit 31578544
Created 25 Apr 2026, 1:57:15 UTC
Sent 25 Apr 2026, 1:57:30 UTC
Report deadline 30 Apr 2026, 1:57:30 UTC
Received 25 Apr 2026, 10:46:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 6 hours 32 min 49 sec
CPU time 6 hours 32 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,037.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 990.61 MB
Peak swap size 13.45 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
05:01:41 (12372): wrapper (7.9.26016): starting
05:01:41 (12372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A32_0.pdb
QB_A31_A32_0.xml
QB_A31_A32.inpcrd
QB_A31_A32_input.yaml
QB_A31_A32.pdb
QB_A31_A32.prmtop
QB_A31_A32_sys.xml
run.bat
run.sh
05:01:44 (12372): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:01:44 (12372): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835561} normal block at 0x0000022412A19770, 8 bytes long.
 Data: <    $   > 00 00 ED 12 24 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000022414845280, 1080 bytes long.
 Data: < ~              > 0C 7E 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022412A111D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:10:06 (22572): wrapper (7.9.26016): starting
12:10:06 (22572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:45:45 (22572): C:/Windows/system32/cmd.exe exited; CPU time 5788.265625
13:45:45 (22572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 105440686 bytes.
Dumping objects ->
{3850333} normal block at 0x0000013110FED740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850322} normal block at 0x0000013110FEE150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850311} normal block at 0x0000013110FED970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850300} normal block at 0x0000013110FEDA50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x000001310F2D5830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850258} normal block at 0x000001311103B080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850247} normal block at 0x000001310F32EA60, 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) : {3850244} normal block at 0x000001310F2C8E70, 8 bytes long.
 Data: <  i 1   > 00 00 69 0F 31 01 00 00 
{3849421} normal block at 0x000001310F32E720, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848656} normal block at 0x000001310F2C8C90, 8 bytes long.
 Data: < y  1   > 20 79 08 11 31 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001310F2C11B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001310F2C2790, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001310F2D6D20, 16 bytes long.
 Data: < q- 1           > 08 71 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001310F2D6C80, 16 bytes long.
 Data: <&#224;p- 1           > E0 70 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001310F2D0260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001310F2D6320, 16 bytes long.
 Data: <&#184;p- 1           > B8 70 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001310F2D6140, 16 bytes long.
 Data: < p- 1           > 90 70 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001310F2D6550, 16 bytes long.
 Data: <hp- 1           > 68 70 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001310F2D6C30, 16 bytes long.
 Data: <@p- 1           > 40 70 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001310F2D5590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001310F2D5F10, 16 bytes long.
 Data: <&#248; - 1           > F8 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001310F2CFC00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001310F2D6BE0, 16 bytes long.
 Data: <&#208; - 1           > D0 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001310F2D5F60, 16 bytes long.
 Data: <&#168; - 1           > A8 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001310F2D6AA0, 16 bytes long.
 Data: <  - 1           > 80 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001310F2D6190, 16 bytes long.
 Data: <X - 1           > 58 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001310F2D6A00, 16 bytes long.
 Data: <0 - 1           > 30 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001310F2D6960, 16 bytes long.
 Data: <  - 1           > 08 17 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001310F2D03E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001310F2D62D0, 16 bytes long.
 Data: <&#224; - 1           > E0 16 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001310F2D16E0, 320 bytes long.
 Data: <&#208;b- 1   &#224; - 1   > D0 62 2D 0F 31 01 00 00 E0 03 2D 0F 31 01 00 00 
{282} normal block at 0x000001310F2D6500, 16 bytes long.
 Data: < p- 1           > 20 70 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001310F2D6870, 16 bytes long.
 Data: <&#248;o- 1           > F8 6F 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001310F2CFEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001310F2D6820, 16 bytes long.
 Data: <&#208;o- 1           > D0 6F 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001310F2D0500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001310F2D6280, 16 bytes long.
 Data: < o- 1           > 18 6F 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001310F2D67D0, 16 bytes long.
 Data: <&#240;n- 1           > F0 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001310F2D6230, 16 bytes long.
 Data: <&#200;n- 1           > C8 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001310F2D60F0, 16 bytes long.
 Data: <&#160;n- 1           > A0 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001310F2D6AF0, 16 bytes long.
 Data: <xn- 1           > 78 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001310F2D6910, 16 bytes long.
 Data: <Pn- 1           > 50 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001310F2D5E70, 16 bytes long.
 Data: <`S- 1           > 60 53 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001310F2D5360, 40 bytes long.
 Data: <p^- 1    &#176;  1   > 70 5E 2D 0F 31 01 00 00 80 B0 03 11 31 01 00 00 
{268} normal block at 0x000001310F2D6410, 16 bytes long.
 Data: <0n- 1           > 30 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001310F2D6780, 16 bytes long.
 Data: < n- 1           > 08 6E 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001310F2D0380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001310F2D6CD0, 16 bytes long.
 Data: <&#224;m- 1           > E0 6D 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001310F2D6DE0, 992 bytes long.
 Data: <&#208;l- 1     - 1   > D0 6C 2D 0F 31 01 00 00 80 03 2D 0F 31 01 00 00 
{100} normal block at 0x000001310F2CFF00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001310F2C9370, 16 bytes long.
 Data: <&#240;R- 1           > F0 52 2D 0F 31 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001310F2D52F0, 40 bytes long.
 Data: <p&#147;, 1    &#255;, 1   > 70 93 2C 0F 31 01 00 00 00 FF 2C 0F 31 01 00 00 
{77} normal block at 0x000001310F2C9870, 16 bytes long.
 Data: < &#234;&#139;&#235;&#247;           > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001310F2C9320, 16 bytes long.
 Data: <@&#233;&#139;&#235;&#247;           > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001310F2C90A0, 16 bytes long.
 Data: <&#248;W &#235;&#247;           > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001310F2C8970, 16 bytes long.
 Data: <&#216;W &#235;&#247;           > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001310F2C9690, 16 bytes long.
 Data: <P  &#235;&#247;           > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001310F2C8DD0, 16 bytes long.
 Data: <0  &#235;&#247;           > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001310F2C92D0, 16 bytes long.
 Data: <&#224;  &#235;&#247;           > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001310F2C8A60, 16 bytes long.
 Data: <   &#235;&#247;           > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001310F2C8AB0, 16 bytes long.
 Data: <p  &#235;&#247;           > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001310F2C8A10, 16 bytes long.
 Data: < &#192;&#134;&#235;&#247;           > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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