Task 38629016

Name MCL1_RE_A24_A20_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND2525_0
Workunit 31578570
Created 25 Apr 2026, 0:20:22 UTC
Sent 25 Apr 2026, 0:20:50 UTC
Report deadline 30 Apr 2026, 0:20:50 UTC
Received 25 Apr 2026, 10:59:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644444
Run time 3 hours 40 min 13 sec
CPU time 3 hours 31 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,854.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.72 MB
Peak swap size 4.98 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:19:30 (23560): wrapper (7.9.26016): starting
09:19:30 (23560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A20_0.pdb
QB_A24_A20_0.xml
QB_A24_A20.inpcrd
QB_A24_A20_input.yaml
QB_A24_A20.pdb
QB_A24_A20.prmtop
QB_A24_A20_sys.xml
run.bat
run.sh
09:19:32 (23560): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:19:32 (23560): 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.
tar: run.log: file changed as we read it
12:58:42 (23560): C:/Windows/system32/cmd.exe exited; CPU time 12692.656250
12:58:42 (23560): 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: 271520575 bytes.
Dumping objects ->
{3835297} normal block at 0x00000260BD7912C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000260BD791410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000260BD790B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000260BD7907D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000260BD790CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000260BD889540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000260BBCDA8D0, 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) : {3835208} normal block at 0x00000260BBC818F0, 8 bytes long.
 Data: <  &#194;&#187;`   > 00 00 C2 BB 60 02 00 00 
{3834581} normal block at 0x00000260BBCD9FE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833966} normal block at 0x00000260BBC81760, 8 bytes long.
 Data: <  &#147; `   > 90 01 93 BD 60 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000260BBC6ED10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000260BBC6A120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000260BBC81B20, 16 bytes long.
 Data: <&#216;!&#200;&#187;`           > D8 21 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000260BBC81080, 16 bytes long.
 Data: <&#176;!&#200;&#187;`           > B0 21 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000260BBC7B320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000260BBC80F90, 16 bytes long.
 Data: < !&#200;&#187;`           > 88 21 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000260BBC819E0, 16 bytes long.
 Data: <`!&#200;&#187;`           > 60 21 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000260BBC81990, 16 bytes long.
 Data: <8!&#200;&#187;`           > 38 21 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000260BBC818A0, 16 bytes long.
 Data: < !&#200;&#187;`           > 10 21 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000260BBC7C890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000260BBC81580, 16 bytes long.
 Data: <&#248;x&#198;&#187;`           > F8 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000260BBC7AA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000260BBC81D00, 16 bytes long.
 Data: <&#208;x&#198;&#187;`           > D0 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000260BBC81670, 16 bytes long.
 Data: <&#168;x&#198;&#187;`           > A8 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000260BBC80F40, 16 bytes long.
 Data: < x&#198;&#187;`           > 80 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000260BBC81030, 16 bytes long.
 Data: <Xx&#198;&#187;`           > 58 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000260BBC81300, 16 bytes long.
 Data: <0x&#198;&#187;`           > 30 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000260BBC812B0, 16 bytes long.
 Data: < x&#198;&#187;`           > 08 78 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000260BBC7B260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000260BBC81850, 16 bytes long.
 Data: <&#224;w&#198;&#187;`           > E0 77 C6 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000260BBC677E0, 320 bytes long.
 Data: <P &#200;&#187;`   ` &#199;&#187;`   > 50 18 C8 BB 60 02 00 00 60 B2 C7 BB 60 02 00 00 
{276} normal block at 0x00000260BBC81AD0, 16 bytes long.
 Data: <&#240; &#200;&#187;`           > F0 20 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000260BBC81710, 16 bytes long.
 Data: <&#200; &#200;&#187;`           > C8 20 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000260BBC7B200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000260BBC81620, 16 bytes long.
 Data: <&#160; &#200;&#187;`           > A0 20 C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000260BBC7A660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000260BBC816C0, 16 bytes long.
 Data: <&#232; &#200;&#187;`           > E8 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000260BBC81530, 16 bytes long.
 Data: <&#192; &#200;&#187;`           > C0 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000260BBC814E0, 16 bytes long.
 Data: <  &#200;&#187;`           > 98 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000260BBC81800, 16 bytes long.
 Data: <p &#200;&#187;`           > 70 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000260BBC81210, 16 bytes long.
 Data: <H &#200;&#187;`           > 48 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000260BBC81490, 16 bytes long.
 Data: <  &#200;&#187;`           > 20 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000260BBC817B0, 16 bytes long.
 Data: <&#160;&#203;&#199;&#187;`           > A0 CB C7 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000260BBC7CBA0, 40 bytes long.
 Data: <&#176; &#200;&#187;`   @&#149;  `   > B0 17 C8 BB 60 02 00 00 40 95 88 BD 60 02 00 00 
{262} normal block at 0x00000260BBC81440, 16 bytes long.
 Data: <  &#200;&#187;`           > 00 1F C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000260BBC813F0, 16 bytes long.
 Data: <&#216; &#200;&#187;`           > D8 1E C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000260BBC7A9C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000260BBC81DF0, 16 bytes long.
 Data: <&#176; &#200;&#187;`           > B0 1E C8 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000260BBC81EB0, 992 bytes long.
 Data: <&#240; &#200;&#187;`   &#192;&#169;&#199;&#187;`   > F0 1D C8 BB 60 02 00 00 C0 A9 C7 BB 60 02 00 00 
{94} normal block at 0x00000260BBC7ABA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000260BBC6C580, 16 bytes long.
 Data: < &#207;&#199;&#187;`           > 20 CF C7 BB 60 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000260BBC7CF20, 40 bytes long.
 Data: < &#197;&#198;&#187;`   &#160;&#171;&#199;&#187;`   > 80 C5 C6 BB 60 02 00 00 A0 AB C7 BB 60 02 00 00 
{71} normal block at 0x00000260BBC6C490, 16 bytes long.
 Data: < &#234;&#208;&#173;&#246;           > 80 EA D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000260BBC6CF30, 16 bytes long.
 Data: <@&#233;&#208;&#173;&#246;           > 40 E9 D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000260BBC6CE40, 16 bytes long.
 Data: <&#248;W&#205;&#173;&#246;           > F8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000260BBC6C3A0, 16 bytes long.
 Data: <&#216;W&#205;&#173;&#246;           > D8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000260BBC6CD50, 16 bytes long.
 Data: <P &#205;&#173;&#246;           > 50 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000260BBC6C7B0, 16 bytes long.
 Data: <0 &#205;&#173;&#246;           > 30 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000260BBC6CAD0, 16 bytes long.
 Data: <&#224; &#205;&#173;&#246;           > E0 02 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000260BBC6CE90, 16 bytes long.
 Data: <  &#205;&#173;&#246;           > 10 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000260BBC6C760, 16 bytes long.
 Data: <p &#205;&#173;&#246;           > 70 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000260BBC6C440, 16 bytes long.
 Data: < &#192;&#203;&#173;&#246;           > 18 C0 CB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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