Task 38600560

Name MCL1_A01_A24_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND8676_1
Workunit 31555250
Created 9 Apr 2026, 4:35:00 UTC
Sent 9 Apr 2026, 4:35:33 UTC
Report deadline 14 Apr 2026, 4:35:33 UTC
Received 9 Apr 2026, 10:27:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 5 hours 27 min 17 sec
CPU time 5 hours 23 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,882.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 401.41 MB
Peak swap size 6.46 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:00:18 (22148): wrapper (7.9.26016): starting
00:00:18 (22148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
00:00:19 (22148): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:00:19 (22148): 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\15\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\15\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
05:26:43 (22148): C:/Windows/system32/cmd.exe exited; CPU time 19424.640625
05:26:43 (22148): 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: 309993703 bytes.
Dumping objects ->
{3835202} normal block at 0x0000022AE7BED070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000022AE5FD4AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000022AE5FD49C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000022AE5FD4950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000022AE5FD4870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000022AE7C34FC0, 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) : {3835114} normal block at 0x0000022AE5FCD5A0, 8 bytes long.
 Data: <  >&#230;*   > 00 00 3E E6 2A 02 00 00 
{3833965} normal block at 0x0000022AE5FCD6E0, 8 bytes long.
 Data: <`&#215;&#251;&#229;*   > 60 D7 FB E5 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022AE5FC1050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022AE5FC1A90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000022AE5FD5750, 16 bytes long.
 Data: <hg&#253;&#229;*           > 68 67 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022AE5FD6150, 16 bytes long.
 Data: <@g&#253;&#229;*           > 40 67 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022AE5FD1430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000022AE5FD5CF0, 16 bytes long.
 Data: < g&#253;&#229;*           > 18 67 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022AE5FD5D90, 16 bytes long.
 Data: <&#240;f&#253;&#229;*           > F0 66 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022AE5FD6380, 16 bytes long.
 Data: <&#200;f&#253;&#229;*           > C8 66 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022AE5FD59D0, 16 bytes long.
 Data: <&#160;f&#253;&#229;*           > A0 66 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022AE5FD4E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000022AE5FD5ED0, 16 bytes long.
 Data: <x &#253;&#229;*           > 78 08 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022AE5FD0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000022AE5FD5980, 16 bytes long.
 Data: <P &#253;&#229;*           > 50 08 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022AE5FD5930, 16 bytes long.
 Data: <( &#253;&#229;*           > 28 08 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AE5FD5840, 16 bytes long.
 Data: <  &#253;&#229;*           > 00 08 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022AE5FD5B10, 16 bytes long.
 Data: <&#216; &#253;&#229;*           > D8 07 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AE5FD58E0, 16 bytes long.
 Data: <&#176; &#253;&#229;*           > B0 07 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AE5FD6100, 16 bytes long.
 Data: <  &#253;&#229;*           > 88 07 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AE5FD0EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000022AE5FD5520, 16 bytes long.
 Data: <` &#253;&#229;*           > 60 07 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022AE5FD0760, 320 bytes long.
 Data: < U&#253;&#229;*   &#240; &#253;&#229;*   > 20 55 FD E5 2A 02 00 00 F0 0E FD E5 2A 02 00 00 
{278} normal block at 0x0000022AE5FD56B0, 16 bytes long.
 Data: < f&#253;&#229;*           > 80 66 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022AE5FD57F0, 16 bytes long.
 Data: <Xf&#253;&#229;*           > 58 66 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022AE5FD1670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000022AE5FD5570, 16 bytes long.
 Data: <0f&#253;&#229;*           > 30 66 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022AE5FD0E90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000022AE5FD5AC0, 16 bytes long.
 Data: <xe&#253;&#229;*           > 78 65 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022AE5FD5890, 16 bytes long.
 Data: <Pe&#253;&#229;*           > 50 65 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022AE5FD5DE0, 16 bytes long.
 Data: <(e&#253;&#229;*           > 28 65 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AE5FD5700, 16 bytes long.
 Data: < e&#253;&#229;*           > 00 65 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022AE5FD5CA0, 16 bytes long.
 Data: <&#216;d&#253;&#229;*           > D8 64 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AE5FD60B0, 16 bytes long.
 Data: <&#176;d&#253;&#229;*           > B0 64 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022AE5FD63D0, 16 bytes long.
 Data: <pO&#253;&#229;*           > 70 4F FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AE5FD4F70, 40 bytes long.
 Data: <&#208;c&#253;&#229;*   &#192;O&#195;&#231;*   > D0 63 FD E5 2A 02 00 00 C0 4F C3 E7 2A 02 00 00 
{264} normal block at 0x0000022AE5FD6010, 16 bytes long.
 Data: < d&#253;&#229;*           > 90 64 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022AE5FD5E30, 16 bytes long.
 Data: <hd&#253;&#229;*           > 68 64 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022AE5FD0E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000022AE5FD5C50, 16 bytes long.
 Data: <@d&#253;&#229;*           > 40 64 FD E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022AE5FD6440, 992 bytes long.
 Data: <P\&#253;&#229;*   0 &#253;&#229;*   > 50 5C FD E5 2A 02 00 00 30 0E FD E5 2A 02 00 00 
{96} normal block at 0x0000022AE5FD13D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000022AE5FCD9B0, 16 bytes long.
 Data: <&#192;&#210;&#251;&#229;*           > C0 D2 FB E5 2A 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022AE5FBD2C0, 40 bytes long.
 Data: <&#176;&#217;&#252;&#229;*   &#208; &#253;&#229;*   > B0 D9 FC E5 2A 02 00 00 D0 13 FD E5 2A 02 00 00 
{73} normal block at 0x0000022AE5FCD730, 16 bytes long.
 Data: < &#234;iG&#246;           > 80 EA 69 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022AE5FCD230, 16 bytes long.
 Data: <@&#233;iG&#246;           > 40 E9 69 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022AE5FCD1E0, 16 bytes long.
 Data: <&#248;WfG&#246;           > F8 57 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022AE5FCDBE0, 16 bytes long.
 Data: <&#216;WfG&#246;           > D8 57 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022AE5FCDA00, 16 bytes long.
 Data: <P fG&#246;           > 50 04 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AE5FCD870, 16 bytes long.
 Data: <0 fG&#246;           > 30 04 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AE5FCD960, 16 bytes long.
 Data: <&#224; fG&#246;           > E0 02 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AE5FCDF00, 16 bytes long.
 Data: <  fG&#246;           > 10 04 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022AE5FCD550, 16 bytes long.
 Data: <p fG&#246;           > 70 04 66 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022AE5FCDD70, 16 bytes long.
 Data: < &#192;dG&#246;           > 18 C0 64 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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