Task 38628617

Name MCL1_RE_A20_A16_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND4739_1
Workunit 31578211
Created 24 Apr 2026, 20:20:38 UTC
Sent 24 Apr 2026, 20:20:46 UTC
Report deadline 29 Apr 2026, 20:20:46 UTC
Received 25 Apr 2026, 6:21:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 38 min 30 sec
CPU time 3 hours 3 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.34 MB
Peak swap size 6.92 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:43:21 (18560): wrapper (7.9.26016): starting
19:43:21 (18560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
run.bat
run.sh
19:43:22 (18560): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:43:22 (18560): 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.
tar: run.log: file changed as we read it
23:20:57 (18560): C:/Windows/system32/cmd.exe exited; CPU time 10999.765625
23:20:57 (18560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 194556167 bytes.
Dumping objects ->
{3835649} normal block at 0x0000016BDF8BD650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000016BDDC54D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000016BDDC54C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000016BDDC54F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000016BDDC55070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000016BDF90A080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000016BDF966010, 155 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) : {3835560} normal block at 0x0000016BDDC4DC60, 8 bytes long.
 Data: <   &#222;k   > 00 00 11 DE 6B 01 00 00 
{3834734} normal block at 0x0000016BDF9662B0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000016BDDC4D2B0, 8 bytes long.
 Data: < % &#223;k   > 80 25 99 DF 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016BDDC41710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016BDDC42550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000016BDDC56420, 16 bytes long.
 Data: <xk&#197;&#221;k           > 78 6B C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016BDDC566A0, 16 bytes long.
 Data: <Pk&#197;&#221;k           > 50 6B C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016BDDC503F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000016BDDC55FC0, 16 bytes long.
 Data: <(k&#197;&#221;k           > 28 6B C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016BDDC55AC0, 16 bytes long.
 Data: < k&#197;&#221;k           > 00 6B C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016BDDC563D0, 16 bytes long.
 Data: <&#216;j&#197;&#221;k           > D8 6A C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016BDDC55A70, 16 bytes long.
 Data: <&#176;j&#197;&#221;k           > B0 6A C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016BDDC55150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000016BDDC55BB0, 16 bytes long.
 Data: <x+&#196;&#221;k           > 78 2B C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016BDDC4F610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000016BDDC56380, 16 bytes long.
 Data: <P+&#196;&#221;k           > 50 2B C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016BDDC562E0, 16 bytes long.
 Data: <(+&#196;&#221;k           > 28 2B C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016BDDC55DE0, 16 bytes long.
 Data: < +&#196;&#221;k           > 00 2B C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016BDDC56560, 16 bytes long.
 Data: <&#216;*&#196;&#221;k           > D8 2A C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016BDDC567E0, 16 bytes long.
 Data: <&#176;*&#196;&#221;k           > B0 2A C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016BDDC55ED0, 16 bytes long.
 Data: < *&#196;&#221;k           > 88 2A C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016BDDC500F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000016BDDC55C50, 16 bytes long.
 Data: <`*&#196;&#221;k           > 60 2A C4 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016BDDC42A60, 320 bytes long.
 Data: <P\&#197;&#221;k   &#240; &#197;&#221;k   > 50 5C C5 DD 6B 01 00 00 F0 00 C5 DD 6B 01 00 00 
{277} normal block at 0x0000016BDDC565B0, 16 bytes long.
 Data: < j&#197;&#221;k           > 90 6A C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016BDDC56240, 16 bytes long.
 Data: <hj&#197;&#221;k           > 68 6A C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016BDDC4F7F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000016BDDC55B10, 16 bytes long.
 Data: <@j&#197;&#221;k           > 40 6A C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016BDDC4F550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000016BDDC55CF0, 16 bytes long.
 Data: < i&#197;&#221;k           > 88 69 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016BDDC56510, 16 bytes long.
 Data: <`i&#197;&#221;k           > 60 69 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016BDDC561A0, 16 bytes long.
 Data: <8i&#197;&#221;k           > 38 69 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016BDDC56100, 16 bytes long.
 Data: < i&#197;&#221;k           > 10 69 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016BDDC560B0, 16 bytes long.
 Data: <&#232;h&#197;&#221;k           > E8 68 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016BDDC55B60, 16 bytes long.
 Data: <&#192;h&#197;&#221;k           > C0 68 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016BDDC55F70, 16 bytes long.
 Data: < O&#197;&#221;k           > 20 4F C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016BDDC54F20, 40 bytes long.
 Data: <p_&#197;&#221;k    &#160; &#223;k   > 70 5F C5 DD 6B 01 00 00 80 A0 90 DF 6B 01 00 00 
{263} normal block at 0x0000016BDDC564C0, 16 bytes long.
 Data: <&#160;h&#197;&#221;k           > A0 68 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016BDDC56010, 16 bytes long.
 Data: <xh&#197;&#221;k           > 78 68 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016BDDC4FD90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000016BDDC55C00, 16 bytes long.
 Data: <Ph&#197;&#221;k           > 50 68 C5 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016BDDC56850, 992 bytes long.
 Data: < \&#197;&#221;k    &#253;&#196;&#221;k   > 00 5C C5 DD 6B 01 00 00 90 FD C4 DD 6B 01 00 00 
{95} normal block at 0x0000016BDDC4FF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000016BDDC4DD00, 16 bytes long.
 Data: <0&#230;&#195;&#221;k           > 30 E6 C3 DD 6B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016BDDC3E630, 40 bytes long.
 Data: < &#221;&#196;&#221;k   p&#255;&#196;&#221;k   > 00 DD C4 DD 6B 01 00 00 70 FF C4 DD 6B 01 00 00 
{72} normal block at 0x0000016BDDC4D990, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016BDDC4DBC0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016BDDC4DEE0, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016BDDC4DA30, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016BDDC4DB70, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016BDDC4D620, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016BDDC4DB20, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016BDDC4DF80, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016BDDC4DCB0, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016BDDC4D9E0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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