Task 38601167

Name MCL1_A34_A04_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND5654_1
Workunit 31555775
Created 9 Apr 2026, 11:08:54 UTC
Sent 9 Apr 2026, 11:08:58 UTC
Report deadline 14 Apr 2026, 11:08:58 UTC
Received 9 Apr 2026, 14:07:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638150
Run time 2 hours 58 min 1 sec
CPU time 2 hours 17 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,988.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.06 MB
Peak swap size 1.26 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:10:26 (10084): wrapper (7.9.26016): starting
13:10:26 (10084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
13:10:28 (10084): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:10:28 (10084): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:07:05 (10084): C:/Windows/system32/cmd.exe exited; CPU time 8227.093750
16:07:05 (10084): 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: 114836041 bytes.
Dumping objects ->
{3835220} normal block at 0x00000182736ABF00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000182736ACB40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000018271B24160, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x0000018271B24400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000018271B24860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x00000182736F53D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001827370E9A0, 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) : {3835131} normal block at 0x0000018271B1CA30, 8 bytes long.
 Data: <  &#171;q&#130;   > 00 00 AB 71 82 01 00 00 
{3834533} normal block at 0x000001827370E370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000018271B1CF80, 8 bytes long.
 Data: <&#160;1us&#130;   > A0 31 75 73 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018271B10120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018271B17910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000018271B25860, 16 bytes long.
 Data: <X`&#178;q&#130;           > 58 60 B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018271B254F0, 16 bytes long.
 Data: <0`&#178;q&#130;           > 30 60 B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018271B207C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000018271B256D0, 16 bytes long.
 Data: < `&#178;q&#130;           > 08 60 B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018271B25A40, 16 bytes long.
 Data: <&#224;_&#178;q&#130;           > E0 5F B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018271B254A0, 16 bytes long.
 Data: <&#184;_&#178;q&#130;           > B8 5F B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018271B25450, 16 bytes long.
 Data: < _&#178;q&#130;           > 90 5F B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018271B24470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000018271B25400, 16 bytes long.
 Data: <h&#248;&#176;q&#130;           > 68 F8 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018271B20280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000018271B25360, 16 bytes long.
 Data: <@&#248;&#176;q&#130;           > 40 F8 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018271B25310, 16 bytes long.
 Data: < &#248;&#176;q&#130;           > 18 F8 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018271B24D70, 16 bytes long.
 Data: <&#240;&#247;&#176;q&#130;           > F0 F7 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018271B252C0, 16 bytes long.
 Data: <&#200;&#247;&#176;q&#130;           > C8 F7 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018271B25130, 16 bytes long.
 Data: <&#160;&#247;&#176;q&#130;           > A0 F7 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018271B257C0, 16 bytes long.
 Data: <x&#247;&#176;q&#130;           > 78 F7 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018271B1FC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000018271B25770, 16 bytes long.
 Data: <P&#247;&#176;q&#130;           > 50 F7 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018271B0F750, 320 bytes long.
 Data: <pW&#178;q&#130;    &#252;&#177;q&#130;   > 70 57 B2 71 82 01 00 00 80 FC B1 71 82 01 00 00 
{273} normal block at 0x0000018271B25C70, 16 bytes long.
 Data: <p_&#178;q&#130;           > 70 5F B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018271B25270, 16 bytes long.
 Data: <H_&#178;q&#130;           > 48 5F B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018271B20100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000018271B250E0, 16 bytes long.
 Data: < _&#178;q&#130;           > 20 5F B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018271B208E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000018271B25220, 16 bytes long.
 Data: <h^&#178;q&#130;           > 68 5E B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018271B25BD0, 16 bytes long.
 Data: <@^&#178;q&#130;           > 40 5E B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018271B24FA0, 16 bytes long.
 Data: < ^&#178;q&#130;           > 18 5E B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018271B25090, 16 bytes long.
 Data: <&#240;]&#178;q&#130;           > F0 5D B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018271B25B30, 16 bytes long.
 Data: <&#200;]&#178;q&#130;           > C8 5D B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018271B25AE0, 16 bytes long.
 Data: <&#160;]&#178;q&#130;           > A0 5D B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018271B251D0, 16 bytes long.
 Data: <&#224;D&#178;q&#130;           > E0 44 B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018271B244E0, 40 bytes long.
 Data: <&#208;Q&#178;q&#130;   &#208;Sos&#130;   > D0 51 B2 71 82 01 00 00 D0 53 6F 73 82 01 00 00 
{259} normal block at 0x0000018271B24FF0, 16 bytes long.
 Data: < ]&#178;q&#130;           > 80 5D B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018271B25040, 16 bytes long.
 Data: <X]&#178;q&#130;           > 58 5D B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018271B1FEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000018271B253B0, 16 bytes long.
 Data: <0]&#178;q&#130;           > 30 5D B2 71 82 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018271B25D30, 992 bytes long.
 Data: <&#176;S&#178;q&#130;   &#192;&#254;&#177;q&#130;   > B0 53 B2 71 82 01 00 00 C0 FE B1 71 82 01 00 00 
{91} normal block at 0x0000018271B20820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000018271B1C940, 16 bytes long.
 Data: <&#208;&#213;&#176;q&#130;           > D0 D5 B0 71 82 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018271B0D5D0, 40 bytes long.
 Data: <@&#201;&#177;q&#130;     &#178;q&#130;   > 40 C9 B1 71 82 01 00 00 20 08 B2 71 82 01 00 00 
{68} normal block at 0x0000018271B1CA80, 16 bytes long.
 Data: < &#234; &#155;&#247;           > 80 EA 9D 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018271B1C580, 16 bytes long.
 Data: <@&#233; &#155;&#247;           > 40 E9 9D 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018271B1D110, 16 bytes long.
 Data: <&#248;W&#154;&#155;&#247;           > F8 57 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018271B1CD50, 16 bytes long.
 Data: <&#216;W&#154;&#155;&#247;           > D8 57 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018271B1CD00, 16 bytes long.
 Data: <P &#154;&#155;&#247;           > 50 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018271B1C8F0, 16 bytes long.
 Data: <0 &#154;&#155;&#247;           > 30 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018271B1CF30, 16 bytes long.
 Data: <&#224; &#154;&#155;&#247;           > E0 02 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018271B1C850, 16 bytes long.
 Data: <  &#154;&#155;&#247;           > 10 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018271B1C9E0, 16 bytes long.
 Data: <p &#154;&#155;&#247;           > 70 04 9A 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018271B1C4E0, 16 bytes long.
 Data: < &#192; &#155;&#247;           > 18 C0 98 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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