Task 38599870

Name MCL1_A36_A22_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND3494_2
Workunit 31554584
Created 8 Apr 2026, 21:57:46 UTC
Sent 8 Apr 2026, 21:57:56 UTC
Report deadline 13 Apr 2026, 21:57:56 UTC
Received 9 Apr 2026, 1:52:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648106
Run time 3 hours 54 min 27 sec
CPU time 3 hours 16 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,194.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.87 MB
Peak swap size 6.45 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:59:20 (10076): wrapper (7.9.26016): starting
14:59:20 (10076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
14:59:21 (10076): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:59:21 (10076): 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
18:52:37 (10076): C:/Windows/system32/cmd.exe exited; CPU time 11800.046875
18:52:37 (10076): 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: 200512921 bytes.
Dumping objects ->
{3835533} normal block at 0x0000028CEA464700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000028CEA4647E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x0000028CEA464D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835500} normal block at 0x0000028CEA464850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x0000028CEA464C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835458} normal block at 0x0000028CEC1CA440, 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) : {3835445} normal block at 0x0000028CEA45D540, 8 bytes long.
 Data: <   &#234;&#140;   > 00 00 90 EA 8C 02 00 00 
{3833961} normal block at 0x0000028CEA45D0E0, 8 bytes long.
 Data: <&#240;&#213;D&#234;&#140;   > F0 D5 44 EA 8C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028CEA451520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028CEA451BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000028CEA465910, 16 bytes long.
 Data: < eF&#234;&#140;           > 18 65 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028CEA4660E0, 16 bytes long.
 Data: <&#240;dF&#234;&#140;           > F0 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028CEA4612E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000028CEA465D20, 16 bytes long.
 Data: <&#200;dF&#234;&#140;           > C8 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028CEA465460, 16 bytes long.
 Data: <&#160;dF&#234;&#140;           > A0 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028CEA465AF0, 16 bytes long.
 Data: <xdF&#234;&#140;           > 78 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028CEA465CD0, 16 bytes long.
 Data: <PdF&#234;&#140;           > 50 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028CEA4648C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000028CEA465410, 16 bytes long.
 Data: <H&#241;D&#234;&#140;           > 48 F1 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028CEA460860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000028CEA465C80, 16 bytes long.
 Data: < &#241;D&#234;&#140;           > 20 F1 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028CEA465D70, 16 bytes long.
 Data: <&#248;&#240;D&#234;&#140;           > F8 F0 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028CEA465320, 16 bytes long.
 Data: <&#208;&#240;D&#234;&#140;           > D0 F0 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028CEA4653C0, 16 bytes long.
 Data: <&#168;&#240;D&#234;&#140;           > A8 F0 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028CEA465370, 16 bytes long.
 Data: < &#240;D&#234;&#140;           > 80 F0 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028CEA465280, 16 bytes long.
 Data: <X&#240;D&#234;&#140;           > 58 F0 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028CEA460740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000028CEA465E60, 16 bytes long.
 Data: <0&#240;D&#234;&#140;           > 30 F0 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028CEA44F030, 320 bytes long.
 Data: <`^F&#234;&#140;   @ F&#234;&#140;   > 60 5E 46 EA 8C 02 00 00 40 07 46 EA 8C 02 00 00 
{276} normal block at 0x0000028CEA465F50, 16 bytes long.
 Data: <0dF&#234;&#140;           > 30 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028CEA4658C0, 16 bytes long.
 Data: < dF&#234;&#140;           > 08 64 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028CEA460DA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000028CEA4652D0, 16 bytes long.
 Data: <&#224;cF&#234;&#140;           > E0 63 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028CEA4614C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000028CEA465870, 16 bytes long.
 Data: <(cF&#234;&#140;           > 28 63 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028CEA465230, 16 bytes long.
 Data: < cF&#234;&#140;           > 00 63 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028CEA465A50, 16 bytes long.
 Data: <&#216;bF&#234;&#140;           > D8 62 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028CEA465500, 16 bytes long.
 Data: <&#176;bF&#234;&#140;           > B0 62 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028CEA465820, 16 bytes long.
 Data: < bF&#234;&#140;           > 88 62 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028CEA465A00, 16 bytes long.
 Data: <`bF&#234;&#140;           > 60 62 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028CEA465BE0, 16 bytes long.
 Data: <&#160;IF&#234;&#140;           > A0 49 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028CEA4649A0, 40 bytes long.
 Data: <&#224;[F&#234;&#140;   @&#164; &#236;&#140;   > E0 5B 46 EA 8C 02 00 00 40 A4 1C EC 8C 02 00 00 
{262} normal block at 0x0000028CEA465FA0, 16 bytes long.
 Data: <@bF&#234;&#140;           > 40 62 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028CEA465730, 16 bytes long.
 Data: < bF&#234;&#140;           > 18 62 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028CEA460680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000028CEA465960, 16 bytes long.
 Data: <&#240;aF&#234;&#140;           > F0 61 46 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028CEA4661F0, 992 bytes long.
 Data: <`YF&#234;&#140;     F&#234;&#140;   > 60 59 46 EA 8C 02 00 00 80 06 46 EA 8C 02 00 00 
{94} normal block at 0x0000028CEA461220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000028CEA45D090, 16 bytes long.
 Data: <0&#237;D&#234;&#140;           > 30 ED 44 EA 8C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000028CEA44ED30, 40 bytes long.
 Data: < &#208;E&#234;&#140;     F&#234;&#140;   > 90 D0 45 EA 8C 02 00 00 20 12 46 EA 8C 02 00 00 
{71} normal block at 0x0000028CEA45D4F0, 16 bytes long.
 Data: < &#234;&#164;g&#247;           > 80 EA A4 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028CEA45D040, 16 bytes long.
 Data: <@&#233;&#164;g&#247;           > 40 E9 A4 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028CEA45D4A0, 16 bytes long.
 Data: <&#248;W&#161;g&#247;           > F8 57 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028CEA45CFF0, 16 bytes long.
 Data: <&#216;W&#161;g&#247;           > D8 57 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028CEA45D630, 16 bytes long.
 Data: <P &#161;g&#247;           > 50 04 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028CEA45DAE0, 16 bytes long.
 Data: <0 &#161;g&#247;           > 30 04 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028CEA45DB80, 16 bytes long.
 Data: <&#224; &#161;g&#247;           > E0 02 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028CEA45DA40, 16 bytes long.
 Data: <  &#161;g&#247;           > 10 04 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028CEA45D450, 16 bytes long.
 Data: <p &#161;g&#247;           > 70 04 A1 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028CEA45D950, 16 bytes long.
 Data: < &#192;&#159;g&#247;           > 18 C0 9F 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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