Task 38644813

Name cdk8_A31_A25_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND3529_0
Workunit 31590114
Created 9 May 2026, 19:34:58 UTC
Sent 9 May 2026, 19:35:07 UTC
Report deadline 14 May 2026, 19:35:07 UTC
Received 10 May 2026, 19:17:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 5 hours 18 min 30 sec
CPU time 5 hours 18 min 30 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 978.89 MB
Peak swap size 13.45 GB
Peak disk usage 4.66 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:23:03 (37432): wrapper (7.9.26016): starting
12:23:03 (37432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A25_0.pdb
QB_A31_A25_0.xml
QB_A31_A25.inpcrd
QB_A31_A25_input.yaml
QB_A31_A25.pdb
QB_A31_A25.prmtop
QB_A31_A25_sys.xml
run.bat
run.sh
12:23:04 (37432): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:04 (37432): 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\7\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\7\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 0x0000022B7001A3A0, 8 bytes long.
 Data: <   o+   > 00 00 FF 6F 2B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000022B71D859E0, 1080 bytes long.
 Data: <                > D0 AA 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022B70010FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:19:31 (46228): wrapper (7.9.26016): starting
19:19:31 (46228): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850244} normal block at 0x0000027DF6469770, 8 bytes long.
 Data: <    }   > 00 00 97 F6 7D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000027DF8335120, 1080 bytes long.
 Data: < c              > 98 63 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000027DF6461590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:22:07 (41056): wrapper (7.9.26016): starting
20:22:07 (41056): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
22:16:42 (41056): C:/Windows/system32/cmd.exe exited; CPU time 6974.968750
22:16:42 (41056): 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: 129085582 bytes.
Dumping objects ->
{3850333} normal block at 0x00000248ED45E070, 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 0x00000248ED45DAC0, 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 0x00000248ED45DE40, 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 0x00000248ED45D9E0, 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 0x00000248EB7254C0, 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 0x00000248ED4AC080, 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 0x00000248EB77DF70, 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 0x00000248EB719680, 8 bytes long.
 Data: <  k&#235;H   > 00 00 6B EB 48 02 00 00 
{3849421} normal block at 0x00000248EB77E5F0, 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 0x00000248EB718910, 8 bytes long.
 Data: < &#230;:&#237;H   > 00 E6 3A ED 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000248EB711460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000248EB7127C0, 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 0x00000248EB725EB0, 16 bytes long.
 Data: <&#168;pr&#235;H           > A8 70 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000248EB726540, 16 bytes long.
 Data: < pr&#235;H           > 80 70 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000248EB71FD80, 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 0x00000248EB7266D0, 16 bytes long.
 Data: <Xpr&#235;H           > 58 70 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000248EB725DC0, 16 bytes long.
 Data: <0pr&#235;H           > 30 70 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000248EB7264A0, 16 bytes long.
 Data: < pr&#235;H           > 08 70 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000248EB7265E0, 16 bytes long.
 Data: <&#224;or&#235;H           > E0 6F 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000248EB7258B0, 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 0x00000248EB726CC0, 16 bytes long.
 Data: <  r&#235;H           > 98 17 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000248EB720560, 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 0x00000248EB726C70, 16 bytes long.
 Data: <p r&#235;H           > 70 17 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000248EB726BD0, 16 bytes long.
 Data: <H r&#235;H           > 48 17 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000248EB726130, 16 bytes long.
 Data: <  r&#235;H           > 20 17 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000248EB726B30, 16 bytes long.
 Data: <&#248; r&#235;H           > F8 16 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000248EB726AE0, 16 bytes long.
 Data: <&#208; r&#235;H           > D0 16 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000248EB725FF0, 16 bytes long.
 Data: <&#168; r&#235;H           > A8 16 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000248EB71FBA0, 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 0x00000248EB7261D0, 16 bytes long.
 Data: <  r&#235;H           > 80 16 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000248EB721680, 320 bytes long.
 Data: <&#208;ar&#235;H   &#160;&#251;q&#235;H   > D0 61 72 EB 48 02 00 00 A0 FB 71 EB 48 02 00 00 
{282} normal block at 0x00000248EB726A90, 16 bytes long.
 Data: <&#192;or&#235;H           > C0 6F 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000248EB726450, 16 bytes long.
 Data: < or&#235;H           > 98 6F 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000248EB71FDE0, 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 0x00000248EB726360, 16 bytes long.
 Data: <por&#235;H           > 70 6F 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000248EB71FB40, 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 0x00000248EB726A40, 16 bytes long.
 Data: <&#184;nr&#235;H           > B8 6E 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000248EB7269F0, 16 bytes long.
 Data: < nr&#235;H           > 90 6E 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000248EB7269A0, 16 bytes long.
 Data: <hnr&#235;H           > 68 6E 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000248EB726950, 16 bytes long.
 Data: <@nr&#235;H           > 40 6E 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000248EB726810, 16 bytes long.
 Data: < nr&#235;H           > 18 6E 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000248EB726590, 16 bytes long.
 Data: <&#240;mr&#235;H           > F0 6D 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000248EB7260E0, 16 bytes long.
 Data: < Vr&#235;H           > 80 56 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000248EB725680, 40 bytes long.
 Data: <&#224;`r&#235;H    &#192;J&#237;H   > E0 60 72 EB 48 02 00 00 80 C0 4A ED 48 02 00 00 
{268} normal block at 0x00000248EB726C20, 16 bytes long.
 Data: <&#208;mr&#235;H           > D0 6D 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000248EB726630, 16 bytes long.
 Data: <&#168;mr&#235;H           > A8 6D 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000248EB720200, 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 0x00000248EB726310, 16 bytes long.
 Data: < mr&#235;H           > 80 6D 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000248EB726D80, 992 bytes long.
 Data: < cr&#235;H     r&#235;H   > 10 63 72 EB 48 02 00 00 00 02 72 EB 48 02 00 00 
{100} normal block at 0x00000248EB71FEA0, 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 0x00000248EB718AF0, 16 bytes long.
 Data: < Vr&#235;H           > 10 56 72 EB 48 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000248EB725610, 40 bytes long.
 Data: <&#240;&#138;q&#235;H   &#160;&#254;q&#235;H   > F0 8A 71 EB 48 02 00 00 A0 FE 71 EB 48 02 00 00 
{77} normal block at 0x00000248EB718B90, 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 0x00000248EB719590, 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 0x00000248EB719630, 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 0x00000248EB719860, 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 0x00000248EB7190E0, 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 0x00000248EB719400, 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 0x00000248EB718AA0, 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 0x00000248EB718DC0, 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 0x00000248EB7195E0, 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 0x00000248EB718E10, 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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