Task 38642420

Name cdk8_A16_A31_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND3421_0
Workunit 31589128
Created 6 May 2026, 15:17:12 UTC
Sent 6 May 2026, 15:17:15 UTC
Report deadline 11 May 2026, 15:17:15 UTC
Received 7 May 2026, 14:33:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580951
Run time 6 hours 50 min 59 sec
CPU time 6 hours 50 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 18,926.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 886.41 MB
Peak swap size 4.30 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
22:52:24 (14452): wrapper (7.9.26016): starting
22:52:24 (14452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
22:52:26 (14452): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:52:26 (14452): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835198} normal block at 0x00000185A36C95F0, 8 bytes long.
 Data: <        > 00 00 0A A5 85 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x00000185A37AEAE0, 1080 bytes long.
 Data: <        L       > E4 19 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000185A36CF530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:48:50 (19876): wrapper (7.9.26016): starting
14:48:50 (19876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:31:40 (19876): C:/Windows/system32/cmd.exe exited; CPU time 6251.828125
16:31:40 (19876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 88763490 bytes.
Dumping objects ->
{3849970} normal block at 0x000002010A761090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849959} normal block at 0x000002010A760E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849948} normal block at 0x000002010A761560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849937} normal block at 0x000002010A761020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849926} normal block at 0x000002010A7614F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849895} normal block at 0x000002010A80D900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849884} normal block at 0x000002010A8F57E0, 145 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) : {3849881} normal block at 0x0000020108BC9640, 8 bytes long.
 Data: <  [     > 00 00 5B 0A 01 02 00 00 
{3849241} normal block at 0x000002010A8F5D90, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848632} normal block at 0x0000020108BC9CD0, 8 bytes long.
 Data: <&#224; y     > E0 10 79 0A 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020108BD2C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020108BBD340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000020108BD46F0, 16 bytes long.
 Data: < O&#189;             > 88 4F BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020108BD40B0, 16 bytes long.
 Data: <`O&#189;             > 60 4F BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020108BCFE10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020108BD3CF0, 16 bytes long.
 Data: <8O&#189;             > 38 4F BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020108BD4650, 16 bytes long.
 Data: < O&#189;             > 10 4F BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020108BD3F20, 16 bytes long.
 Data: <&#232;N&#189;             > E8 4E BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020108BD41F0, 16 bytes long.
 Data: <&#192;N&#189;             > C0 4E BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020108BCDF50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020108BD3DE0, 16 bytes long.
 Data: < &#175;&#187;             > 98 AF BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020108BCF810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020108BD4BF0, 16 bytes long.
 Data: <p&#175;&#187;             > 70 AF BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020108BD3CA0, 16 bytes long.
 Data: <H&#175;&#187;             > 48 AF BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020108BD47E0, 16 bytes long.
 Data: < &#175;&#187;             > 20 AF BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020108BD46A0, 16 bytes long.
 Data: <&#248;&#174;&#187;             > F8 AE BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020108BD4A60, 16 bytes long.
 Data: <&#208;&#174;&#187;             > D0 AE BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020108BD45B0, 16 bytes long.
 Data: <&#168;&#174;&#187;             > A8 AE BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020108BD01D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020108BD4600, 16 bytes long.
 Data: < &#174;&#187;             > 80 AE BB 08 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020108BBAE80, 320 bytes long.
 Data: < F&#189;     &#208; &#189;     > 00 46 BD 08 01 02 00 00 D0 01 BD 08 01 02 00 00 
{270} normal block at 0x0000020108BD43D0, 16 bytes long.
 Data: <&#160;N&#189;             > A0 4E BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020108BD4470, 16 bytes long.
 Data: <xN&#189;             > 78 4E BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020108BCFC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020108BD4560, 16 bytes long.
 Data: <PN&#189;             > 50 4E BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020108BD00B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000020108BD4B00, 16 bytes long.
 Data: < M&#189;             > 98 4D BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020108BD4420, 16 bytes long.
 Data: <pM&#189;             > 70 4D BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020108BD44C0, 16 bytes long.
 Data: <HM&#189;             > 48 4D BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020108BD4290, 16 bytes long.
 Data: < M&#189;             > 20 4D BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020108BD4BA0, 16 bytes long.
 Data: <&#248;L&#189;             > F8 4C BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020108BD4060, 16 bytes long.
 Data: <&#208;L&#189;             > D0 4C BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020108BD4A10, 16 bytes long.
 Data: <`&#226;&#188;             > 60 E2 BC 08 01 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020108BCE260, 40 bytes long.
 Data: < J&#189;      &#217;      > 10 4A BD 08 01 02 00 00 00 D9 80 0A 01 02 00 00 
{256} normal block at 0x0000020108BD49C0, 16 bytes long.
 Data: <&#176;L&#189;             > B0 4C BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020108BD4790, 16 bytes long.
 Data: < L&#189;             > 88 4C BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020108BD0170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020108BD4830, 16 bytes long.
 Data: <`L&#189;             > 60 4C BD 08 01 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020108BD4C60, 992 bytes long.
 Data: <0H&#189;     p &#189;     > 30 48 BD 08 01 02 00 00 70 01 BD 08 01 02 00 00 
{88} normal block at 0x0000020108BCFF90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020108BC9550, 16 bytes long.
 Data: <&#192;&#223;&#188;             > C0 DF BC 08 01 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020108BCDFC0, 40 bytes long.
 Data: <P&#149;&#188;      &#255;&#188;     > 50 95 BC 08 01 02 00 00 90 FF BC 08 01 02 00 00 
{65} normal block at 0x0000020108BC9190, 16 bytes long.
 Data: < &#234;&#254;&#160;&#246;           > 80 EA FE A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020108BC9EB0, 16 bytes long.
 Data: <@&#233;&#254;&#160;&#246;           > 40 E9 FE A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020108BC9D20, 16 bytes long.
 Data: <&#248;W&#251;&#160;&#246;           > F8 57 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020108BC90F0, 16 bytes long.
 Data: <&#216;W&#251;&#160;&#246;           > D8 57 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020108BC9A00, 16 bytes long.
 Data: <P &#251;&#160;&#246;           > 50 04 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020108BC95F0, 16 bytes long.
 Data: <0 &#251;&#160;&#246;           > 30 04 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020108BC9AA0, 16 bytes long.
 Data: <&#224; &#251;&#160;&#246;           > E0 02 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020108BC9A50, 16 bytes long.
 Data: <  &#251;&#160;&#246;           > 10 04 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020108BC9780, 16 bytes long.
 Data: <p &#251;&#160;&#246;           > 70 04 FB A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020108BC96E0, 16 bytes long.
 Data: < &#192;&#249;&#160;&#246;           > 18 C0 F9 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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