Task 38640623

Name cdk8_A26_A32_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND6516_2
Workunit 31576125
Created 1 May 2026, 18:01:28 UTC
Sent 1 May 2026, 18:01:50 UTC
Report deadline 6 May 2026, 18:01:50 UTC
Received 7 May 2026, 12:08:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638094
Run time 4 hours 52 min 22 sec
CPU time 4 hours 52 min 22 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 41,018.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 962.71 MB
Peak swap size 13.38 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
13:44:52 (36724): wrapper (7.9.26016): starting
13:44:52 (36724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
13:44:54 (36724): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:44:54 (36724): 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\34\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\34\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 0x0000023784AFD250, 8 bytes long.
 Data: <    7   > 00 00 ED 84 37 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000237867A3920, 1080 bytes long.
 Data: <d               > 64 85 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023784AF16C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:26:02 (5284): wrapper (7.9.26016): starting
17:26:02 (5284): 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\34\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:07:19 (5284): C:/Windows/system32/cmd.exe exited; CPU time 17542.109375
22:07:19 (5284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 321463751 bytes.
Dumping objects ->
{3850333} normal block at 0x000002192EDD3D40, 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 0x000002192EDD41A0, 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 0x000002192D0F4A80, 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 0x000002192D0F4930, 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 0x000002192D0F48C0, 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 0x000002192ED79F40, 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 0x000002192ED8EBE0, 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) : {3850244} normal block at 0x000002192D0EDB00, 8 bytes long.
 Data: <   -    > 00 00 07 2D 19 02 00 00 
{3849416} normal block at 0x000002192ED8EC90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848652} normal block at 0x000002192D0ED470, 8 bytes long.
 Data: < 1&#208;.    > 80 31 D0 2E 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002192D0E1080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002192D0E23E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002192D0F5E30, 16 bytes long.
 Data: <&#184;g -            > B8 67 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002192D0F5660, 16 bytes long.
 Data: < g -            > 90 67 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002192D0EFD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002192D0F55C0, 16 bytes long.
 Data: <hg -            > 68 67 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002192D0F6060, 16 bytes long.
 Data: <@g -            > 40 67 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002192D0F57F0, 16 bytes long.
 Data: < g -            > 18 67 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002192D0F5610, 16 bytes long.
 Data: <&#240;f -            > F0 66 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002192D0F4AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002192D0F60B0, 16 bytes long.
 Data: <(+ -            > 28 2B 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002192D0EF8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002192D0F5CA0, 16 bytes long.
 Data: < + -            > 00 2B 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002192D0F5570, 16 bytes long.
 Data: <&#216;* -            > D8 2A 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002192D0F5890, 16 bytes long.
 Data: <&#176;* -            > B0 2A 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002192D0F5E80, 16 bytes long.
 Data: < * -            > 88 2A 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002192D0F5DE0, 16 bytes long.
 Data: <`* -            > 60 2A 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002192D0F5520, 16 bytes long.
 Data: <8* -            > 38 2A 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002192D0EFA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002192D0F6420, 16 bytes long.
 Data: < * -            > 10 2A 0E 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002192D0E2A10, 320 bytes long.
 Data: < d -     &#250; -    > 20 64 0F 2D 19 02 00 00 20 FA 0E 2D 19 02 00 00 
{280} normal block at 0x000002192D0F57A0, 16 bytes long.
 Data: <&#208;f -            > D0 66 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002192D0F62E0, 16 bytes long.
 Data: <&#168;f -            > A8 66 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002192D0EFF00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002192D0F5C50, 16 bytes long.
 Data: < f -            > 80 66 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002192D0F0020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002192D0F5FC0, 16 bytes long.
 Data: <&#200;e -            > C8 65 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002192D0F5930, 16 bytes long.
 Data: <&#160;e -            > A0 65 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002192D0F6380, 16 bytes long.
 Data: <xe -            > 78 65 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002192D0F5B10, 16 bytes long.
 Data: <Pe -            > 50 65 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002192D0F5ED0, 16 bytes long.
 Data: <(e -            > 28 65 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002192D0F61A0, 16 bytes long.
 Data: < e -            > 00 65 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002192D0F58E0, 16 bytes long.
 Data: <@L -            > 40 4C 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002192D0F4C40, 40 bytes long.
 Data: <&#224;X -    @&#159;&#215;.    > E0 58 0F 2D 19 02 00 00 40 9F D7 2E 19 02 00 00 
{266} normal block at 0x000002192D0F5BB0, 16 bytes long.
 Data: <&#224;d -            > E0 64 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002192D0F5D90, 16 bytes long.
 Data: <&#184;d -            > B8 64 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002192D0EFE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002192D0F5AC0, 16 bytes long.
 Data: < d -            > 90 64 0F 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002192D0F6490, 992 bytes long.
 Data: <&#192;Z -    @&#254; -    > C0 5A 0F 2D 19 02 00 00 40 FE 0E 2D 19 02 00 00 
{98} normal block at 0x000002192D0F0140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002192D0EDDD0, 16 bytes long.
 Data: <0&#212; -            > 30 D4 0D 2D 19 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002192D0DD430, 40 bytes long.
 Data: <&#208;&#221; -    @  -    > D0 DD 0E 2D 19 02 00 00 40 01 0F 2D 19 02 00 00 
{75} normal block at 0x000002192D0ED9C0, 16 bytes long.
 Data: < &#234; &#183;&#246;           > 80 EA 0E B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002192D0EDC40, 16 bytes long.
 Data: <@&#233; &#183;&#246;           > 40 E9 0E B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002192D0ED790, 16 bytes long.
 Data: <&#248;W &#183;&#246;           > F8 57 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002192D0EDAB0, 16 bytes long.
 Data: <&#216;W &#183;&#246;           > D8 57 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002192D0ED880, 16 bytes long.
 Data: <P  &#183;&#246;           > 50 04 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002192D0EDC90, 16 bytes long.
 Data: <0  &#183;&#246;           > 30 04 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002192D0ED290, 16 bytes long.
 Data: <&#224;  &#183;&#246;           > E0 02 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002192D0EE0A0, 16 bytes long.
 Data: <   &#183;&#246;           > 10 04 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002192D0ED380, 16 bytes long.
 Data: <p  &#183;&#246;           > 70 04 0B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002192D0ED5B0, 16 bytes long.
 Data: < &#192;	&#183;&#246;           > 18 C0 09 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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