Task 38600223

Name MCL1_A11_A07_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND0831_0
Workunit 31554980
Created 9 Apr 2026, 1:22:40 UTC
Sent 9 Apr 2026, 1:22:47 UTC
Report deadline 14 Apr 2026, 1:22:47 UTC
Received 9 Apr 2026, 2:55:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 31 min 58 sec
CPU time 1 hours 31 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.93 MB
Peak swap size 13.03 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
03:24:19 (3020): wrapper (7.9.26016): starting
03:24:19 (3020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
03:24:21 (3020): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:24:21 (3020): 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\8\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\8\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
04:55:26 (3020): C:/Windows/system32/cmd.exe exited; CPU time 5518.718750
04:55:26 (3020): 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: 81014221 bytes.
Dumping objects ->
{3835629} normal block at 0x000002063F3F62F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002063F3F64B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002063F3F6590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002063F3F6280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002063F3F6210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000020641265C30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002064127DDC0, 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) : {3835540} normal block at 0x000002063F3ED040, 8 bytes long.
 Data: <  &#142;?    > 00 00 8E 3F 06 02 00 00 
{3834716} normal block at 0x000002064127E340, 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 0x000002063F3ED590, 8 bytes long.
 Data: <&#224;&#234;L?    > E0 EA 4C 3F 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002063F3E0AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002063F3E2280, 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 0x000002063F3F4BD0, 16 bytes long.
 Data: <&#232;_??            > E8 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002063F3F4F40, 16 bytes long.
 Data: <&#192;_??            > C0 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002063F3F1100, 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 0x000002063F3F5440, 16 bytes long.
 Data: < _??            > 98 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002063F3F5530, 16 bytes long.
 Data: <p_??            > 70 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002063F3F57B0, 16 bytes long.
 Data: <H_??            > 48 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002063F3F55D0, 16 bytes long.
 Data: < _??            > 20 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002063F3F66E0, 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 0x000002063F3F5850, 16 bytes long.
 Data: < &#251;=?            > 88 FB 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002063F3F0BC0, 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 0x000002063F3F4A40, 16 bytes long.
 Data: <`&#251;=?            > 60 FB 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002063F3F49F0, 16 bytes long.
 Data: <8&#251;=?            > 38 FB 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002063F3F4B80, 16 bytes long.
 Data: < &#251;=?            > 10 FB 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002063F3F4DB0, 16 bytes long.
 Data: <&#232;&#250;=?            > E8 FA 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002063F3F5120, 16 bytes long.
 Data: <&#192;&#250;=?            > C0 FA 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002063F3F49A0, 16 bytes long.
 Data: < &#250;=?            > 98 FA 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002063F3F0C20, 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 0x000002063F3F4B30, 16 bytes long.
 Data: <p&#250;=?            > 70 FA 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002063F3DFA70, 320 bytes long.
 Data: <0K??      ??    > 30 4B 3F 3F 06 02 00 00 20 0C 3F 3F 06 02 00 00 
{273} normal block at 0x000002063F3F5760, 16 bytes long.
 Data: < _??            > 00 5F 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002063F3F54E0, 16 bytes long.
 Data: <&#216;^??            > D8 5E 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002063F3F0680, 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 0x000002063F3F53A0, 16 bytes long.
 Data: <&#176;^??            > B0 5E 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002063F3F0B00, 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 0x000002063F3F5300, 16 bytes long.
 Data: <&#248;]??            > F8 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002063F3F5710, 16 bytes long.
 Data: <&#208;]??            > D0 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002063F3F4AE0, 16 bytes long.
 Data: <&#168;]??            > A8 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002063F3F5580, 16 bytes long.
 Data: < ]??            > 80 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002063F3F5800, 16 bytes long.
 Data: <X]??            > 58 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002063F3F4EA0, 16 bytes long.
 Data: <0]??            > 30 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002063F3F4E50, 16 bytes long.
 Data: < &#200;=?            > 20 C8 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002063F3DC820, 40 bytes long.
 Data: <PN??    0\&A    > 50 4E 3F 3F 06 02 00 00 30 5C 26 41 06 02 00 00 
{259} normal block at 0x000002063F3F4950, 16 bytes long.
 Data: < ]??            > 10 5D 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002063F3F50D0, 16 bytes long.
 Data: <&#232;\??            > E8 5C 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002063F3F0980, 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 0x000002063F3F5490, 16 bytes long.
 Data: <&#192;\??            > C0 5C 3F 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002063F3F5CC0, 992 bytes long.
 Data: < T??     	??    > 90 54 3F 3F 06 02 00 00 80 09 3F 3F 06 02 00 00 
{91} normal block at 0x000002063F3F0B60, 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 0x000002063F3ECF00, 16 bytes long.
 Data: <@&#217;=?            > 40 D9 3D 3F 06 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002063F3DD940, 40 bytes long.
 Data: < &#207;>?    ` ??    > 00 CF 3E 3F 06 02 00 00 60 0B 3F 3F 06 02 00 00 
{68} normal block at 0x000002063F3ED2C0, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002063F3EDB80, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002063F3ED270, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002063F3ED540, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002063F3ED400, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002063F3ED360, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002063F3ED1D0, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002063F3EDA90, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002063F3ED4A0, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002063F3EDC70, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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