Task 38602964

Name MCL1_A20_A09_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND4013_0
Workunit 31557294
Created 10 Apr 2026, 9:58:16 UTC
Sent 10 Apr 2026, 9:58:20 UTC
Report deadline 15 Apr 2026, 9:58:20 UTC
Received 14 Apr 2026, 12:33:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598374
Run time 1 days 3 hours 38 min
CPU time 1 days 3 hours 38 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.18 MB
Peak swap size 6.53 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:54:11 (24740): wrapper (7.9.26016): starting
08:54:11 (24740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
08:54:12 (24740): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:54:12 (24740): 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\16\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\16\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
14:30:24 (24740): C:/Windows/system32/cmd.exe exited; CPU time 99480.875000
14:30:24 (24740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 1701507513 bytes.
Dumping objects ->
{3835663} normal block at 0x0000025247C5D150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835652} normal block at 0x0000025245FA4EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x0000025245FA4E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835630} normal block at 0x0000025245FA4E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x0000025245FA4CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835588} normal block at 0x0000025247CA5770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000025247B4EDA0, 235 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) : {3835574} normal block at 0x0000025245F9E000, 8 bytes long.
 Data: <  AFR   > 00 00 41 46 52 02 00 00 
{3834747} normal block at 0x0000025247B4EC70, 235 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 0x0000025245F9D290, 8 bytes long.
 Data: <@&#215;&#248;ER   > 40 D7 F8 45 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025245F91170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025245F92010, 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 0x0000025245FA5890, 16 bytes long.
 Data: <&#168;h&#250;ER           > A8 68 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025245FA5840, 16 bytes long.
 Data: < h&#250;ER           > 80 68 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025245F9F3A0, 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 0x0000025245FA5C00, 16 bytes long.
 Data: <Xh&#250;ER           > 58 68 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025245FA5BB0, 16 bytes long.
 Data: <0h&#250;ER           > 30 68 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025245FA57A0, 16 bytes long.
 Data: < h&#250;ER           > 08 68 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025245FA5980, 16 bytes long.
 Data: <&#224;g&#250;ER           > E0 67 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025245FA4A20, 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 0x0000025245FA5FC0, 16 bytes long.
 Data: <x &#249;ER           > 78 07 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025245FA0120, 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 0x0000025245FA6010, 16 bytes long.
 Data: <P &#249;ER           > 50 07 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025245FA6380, 16 bytes long.
 Data: <( &#249;ER           > 28 07 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025245FA5750, 16 bytes long.
 Data: <  &#249;ER           > 00 07 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025245FA6330, 16 bytes long.
 Data: <&#216; &#249;ER           > D8 06 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025245FA64C0, 16 bytes long.
 Data: <&#176; &#249;ER           > B0 06 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025245FA62E0, 16 bytes long.
 Data: <  &#249;ER           > 88 06 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025245F9FF40, 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 0x0000025245FA59D0, 16 bytes long.
 Data: <` &#249;ER           > 60 06 F9 45 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025245F90660, 320 bytes long.
 Data: <&#208;Y&#250;ER   @ &#249;ER   > D0 59 FA 45 52 02 00 00 40 FF F9 45 52 02 00 00 
{277} normal block at 0x0000025245FA5B60, 16 bytes long.
 Data: <&#192;g&#250;ER           > C0 67 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025245FA5E80, 16 bytes long.
 Data: < g&#250;ER           > 98 67 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025245FA01E0, 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 0x0000025245FA5B10, 16 bytes long.
 Data: <pg&#250;ER           > 70 67 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025245F9FBE0, 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 0x0000025245FA6150, 16 bytes long.
 Data: <&#184;f&#250;ER           > B8 66 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025245FA6510, 16 bytes long.
 Data: < f&#250;ER           > 90 66 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025245FA55C0, 16 bytes long.
 Data: <hf&#250;ER           > 68 66 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025245FA5E30, 16 bytes long.
 Data: <@f&#250;ER           > 40 66 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025245FA5AC0, 16 bytes long.
 Data: < f&#250;ER           > 18 66 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025245FA5CA0, 16 bytes long.
 Data: <&#240;e&#250;ER           > F0 65 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025245FA5A70, 16 bytes long.
 Data: <`O&#250;ER           > 60 4F FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025245FA4F60, 40 bytes long.
 Data: <pZ&#250;ER   pW&#202;GR   > 70 5A FA 45 52 02 00 00 70 57 CA 47 52 02 00 00 
{263} normal block at 0x0000025245FA5DE0, 16 bytes long.
 Data: <&#208;e&#250;ER           > D0 65 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025245FA5CF0, 16 bytes long.
 Data: <&#168;e&#250;ER           > A8 65 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025245FA00C0, 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 0x0000025245FA61F0, 16 bytes long.
 Data: < e&#250;ER           > 80 65 FA 45 52 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025245FA6580, 992 bytes long.
 Data: <&#240;a&#250;ER   &#192; &#250;ER   > F0 61 FA 45 52 02 00 00 C0 00 FA 45 52 02 00 00 
{95} normal block at 0x0000025245F9F6A0, 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 0x0000025245F9DD30, 16 bytes long.
 Data: <0&#229;&#248;ER           > 30 E5 F8 45 52 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025245F8E530, 40 bytes long.
 Data: <0&#221;&#249;ER   &#160;&#246;&#249;ER   > 30 DD F9 45 52 02 00 00 A0 F6 F9 45 52 02 00 00 
{72} normal block at 0x0000025245F9D100, 16 bytes long.
 Data: < &#234;&#216; &#246;           > 80 EA D8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025245F9D7E0, 16 bytes long.
 Data: <@&#233;&#216; &#246;           > 40 E9 D8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025245F9D380, 16 bytes long.
 Data: <&#248;W&#213; &#246;           > F8 57 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025245F9D0B0, 16 bytes long.
 Data: <&#216;W&#213; &#246;           > D8 57 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025245F9DA10, 16 bytes long.
 Data: <P &#213; &#246;           > 50 04 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025245F9DF60, 16 bytes long.
 Data: <0 &#213; &#246;           > 30 04 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025245F9DD80, 16 bytes long.
 Data: <&#224; &#213; &#246;           > E0 02 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025245F9D650, 16 bytes long.
 Data: <  &#213; &#246;           > 10 04 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025245F9D420, 16 bytes long.
 Data: <p &#213; &#246;           > 70 04 D5 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025245F9D5B0, 16 bytes long.
 Data: < &#192;&#211; &#246;           > 18 C0 D3 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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