Task 38610844

Name MCL1_A28_A25_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND8670_2
Workunit 31562228
Created 15 Apr 2026, 13:39:02 UTC
Sent 15 Apr 2026, 13:39:06 UTC
Report deadline 20 Apr 2026, 13:39:06 UTC
Received 15 Apr 2026, 17:31:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 2 hours 26 min 49 sec
CPU time 2 hours 26 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.00 MB
Peak swap size 9.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:08:40 (15312): wrapper (7.9.26016): starting
17:08:40 (15312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
17:08:41 (15312): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:08:41 (15312): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:31:08 (15312): C:/Windows/system32/cmd.exe exited; CPU time 8809.234375
19:31:08 (15312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 102429977 bytes.
Dumping objects ->
{3835246} normal block at 0x00000218FF9661E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000218FF965D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000218FF965D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x00000218FF965C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000218FF965FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000021881793D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x00000218FF95DED0, 8 bytes long.
 Data: <  N     > 00 00 4E 81 18 02 00 00 
{3833963} normal block at 0x00000218FF95D660, 8 bytes long.
 Data: < &#214;&#148;&#255;    > 90 D6 94 FF 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000218FF950940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000218FF951A50, 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 0x00000218FF964B30, 16 bytes long.
 Data: <&#200;e&#150;&#255;            > C8 65 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000218FF965120, 16 bytes long.
 Data: <&#160;e&#150;&#255;            > A0 65 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218FF9610F0, 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 0x00000218FF964F90, 16 bytes long.
 Data: <xe&#150;&#255;            > 78 65 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218FF965080, 16 bytes long.
 Data: <Pe&#150;&#255;            > 50 65 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000218FF964A40, 16 bytes long.
 Data: <(e&#150;&#255;            > 28 65 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218FF9654E0, 16 bytes long.
 Data: < e&#150;&#255;            > 00 65 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218FF966020, 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 0x00000218FF965440, 16 bytes long.
 Data: <&#232;(&#149;&#255;            > E8 28 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218FF961090, 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 0x00000218FF964F40, 16 bytes long.
 Data: <&#192;(&#149;&#255;            > C0 28 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218FF964EF0, 16 bytes long.
 Data: < (&#149;&#255;            > 98 28 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218FF964AE0, 16 bytes long.
 Data: <p(&#149;&#255;            > 70 28 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000218FF965350, 16 bytes long.
 Data: <H(&#149;&#255;            > 48 28 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218FF964950, 16 bytes long.
 Data: < (&#149;&#255;            > 20 28 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218FF964900, 16 bytes long.
 Data: <&#248;'&#149;&#255;            > F8 27 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218FF961030, 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 0x00000218FF964720, 16 bytes long.
 Data: <&#208;'&#149;&#255;            > D0 27 95 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218FF9527D0, 320 bytes long.
 Data: < G&#150;&#255;    0 &#150;&#255;    > 20 47 96 FF 18 02 00 00 30 10 96 FF 18 02 00 00 
{277} normal block at 0x00000218FF964D60, 16 bytes long.
 Data: <&#224;d&#150;&#255;            > E0 64 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000218FF965030, 16 bytes long.
 Data: <&#184;d&#150;&#255;            > B8 64 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218FF960F70, 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 0x00000218FF964770, 16 bytes long.
 Data: < d&#150;&#255;            > 90 64 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218FF9608B0, 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 0x00000218FF9653F0, 16 bytes long.
 Data: <&#216;c&#150;&#255;            > D8 63 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218FF964CC0, 16 bytes long.
 Data: <&#176;c&#150;&#255;            > B0 63 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218FF964C70, 16 bytes long.
 Data: < c&#150;&#255;            > 88 63 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218FF964FE0, 16 bytes long.
 Data: <`c&#150;&#255;            > 60 63 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218FF965300, 16 bytes long.
 Data: <8c&#150;&#255;            > 38 63 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218FF9655D0, 16 bytes long.
 Data: < c&#150;&#255;            > 10 63 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218FF9646D0, 16 bytes long.
 Data: <`^&#150;&#255;            > 60 5E 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218FF965E60, 40 bytes long.
 Data: <&#208;F&#150;&#255;     =y     > D0 46 96 FF 18 02 00 00 80 3D 79 81 18 02 00 00 
{263} normal block at 0x00000218FF964B80, 16 bytes long.
 Data: <&#240;b&#150;&#255;            > F0 62 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000218FF965490, 16 bytes long.
 Data: <&#200;b&#150;&#255;            > C8 62 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218FF960AF0, 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 0x00000218FF9650D0, 16 bytes long.
 Data: <&#160;b&#150;&#255;            > A0 62 96 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000218FF9662A0, 992 bytes long.
 Data: <&#208;P&#150;&#255;    &#240; &#150;&#255;    > D0 50 96 FF 18 02 00 00 F0 0A 96 FF 18 02 00 00 
{95} normal block at 0x00000218FF960C10, 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 0x00000218FF95DB60, 16 bytes long.
 Data: <&#208;&#237;&#148;&#255;            > D0 ED 94 FF 18 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000218FF94EDD0, 40 bytes long.
 Data: <`&#219;&#149;&#255;      &#150;&#255;    > 60 DB 95 FF 18 02 00 00 10 0C 96 FF 18 02 00 00 
{72} normal block at 0x00000218FF95D390, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218FF95D7F0, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218FF95D5C0, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218FF95D700, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218FF95D0C0, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218FF95DAC0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000218FF95DB10, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000218FF95DA70, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000218FF95DA20, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000218FF95D570, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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