Task 38598720

Name MCL1_A41_A06_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6857_2
Workunit 31553770
Created 8 Apr 2026, 11:32:20 UTC
Sent 8 Apr 2026, 11:32:20 UTC
Report deadline 13 Apr 2026, 11:32:20 UTC
Received 8 Apr 2026, 15:04:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610687
Run time 2 hours 50 min 25 sec
CPU time 2 hours 49 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 32,264.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.60 MB
Peak swap size 12.60 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:14:18 (38600): wrapper (7.9.26016): starting
15:14:18 (38600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
15:14:20 (38600): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:14:20 (38600): 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\0\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\0\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
18:03:55 (38600): C:/Windows/system32/cmd.exe exited; CPU time 10160.234375
18:03:55 (38600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 188275655 bytes.
Dumping objects ->
{3835299} normal block at 0x000002E27617F080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002E27617F2B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x000002E27617EE50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835266} normal block at 0x000002E2743D6E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002E2743D6AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835224} normal block at 0x000002E2761CCE90, 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) : {3835211} normal block at 0x000002E2743CF960, 8 bytes long.
 Data: <  &#134;t&#226;   > 00 00 86 74 E2 02 00 00 
{3833963} normal block at 0x000002E2743CFC80, 8 bytes long.
 Data: <&#208;Z"v&#226;   > D0 5A 22 76 E2 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002E2743C2B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002E2743C42E0, 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 0x000002E2743D76B0, 16 bytes long.
 Data: <&#184;&#130;=t&#226;           > B8 82 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002E2743D7610, 16 bytes long.
 Data: < &#130;=t&#226;           > 90 82 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E2743D3420, 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 0x000002E2743D7340, 16 bytes long.
 Data: <h&#130;=t&#226;           > 68 82 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E2743D75C0, 16 bytes long.
 Data: <@&#130;=t&#226;           > 40 82 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E2743D7ED0, 16 bytes long.
 Data: < &#130;=t&#226;           > 18 82 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E2743D72F0, 16 bytes long.
 Data: <&#240; =t&#226;           > F0 81 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E2743D6BB0, 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 0x000002E2743D7390, 16 bytes long.
 Data: < 	<t&#226;           > 98 09 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E2743D2B80, 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 0x000002E2743D7070, 16 bytes long.
 Data: <p	<t&#226;           > 70 09 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E2743D7A70, 16 bytes long.
 Data: <H	<t&#226;           > 48 09 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E2743D7520, 16 bytes long.
 Data: < 	<t&#226;           > 20 09 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E2743D7160, 16 bytes long.
 Data: <&#248; <t&#226;           > F8 08 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E2743D7CF0, 16 bytes long.
 Data: <&#208; <t&#226;           > D0 08 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E2743D7B10, 16 bytes long.
 Data: <&#168; <t&#226;           > A8 08 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E2743D2C40, 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 0x000002E2743D7B60, 16 bytes long.
 Data: <  <t&#226;           > 80 08 3C 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E2743C0880, 320 bytes long.
 Data: <`{=t&#226;   @,=t&#226;   > 60 7B 3D 74 E2 02 00 00 40 2C 3D 74 E2 02 00 00 
{277} normal block at 0x000002E2743D7660, 16 bytes long.
 Data: <&#208; =t&#226;           > D0 81 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E2743D72A0, 16 bytes long.
 Data: <&#168; =t&#226;           > A8 81 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E2743D2A60, 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 0x000002E2743D7C00, 16 bytes long.
 Data: <  =t&#226;           > 80 81 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E2743D2B20, 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 0x000002E2743D7CA0, 16 bytes long.
 Data: <&#200; =t&#226;           > C8 80 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E2743D7750, 16 bytes long.
 Data: <&#160; =t&#226;           > A0 80 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E2743D7430, 16 bytes long.
 Data: <x =t&#226;           > 78 80 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E2743D7F20, 16 bytes long.
 Data: <P =t&#226;           > 50 80 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E2743D79D0, 16 bytes long.
 Data: <( =t&#226;           > 28 80 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E2743D7250, 16 bytes long.
 Data: <  =t&#226;           > 00 80 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E2743D7200, 16 bytes long.
 Data: <&#192;n=t&#226;           > C0 6E 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E2743D6EC0, 40 bytes long.
 Data: < r=t&#226;    &#206; v&#226;   > 00 72 3D 74 E2 02 00 00 90 CE 1C 76 E2 02 00 00 
{263} normal block at 0x000002E2743D7D40, 16 bytes long.
 Data: <&#224; =t&#226;           > E0 7F 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E2743D7110, 16 bytes long.
 Data: <&#184; =t&#226;           > B8 7F 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E2743D2940, 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 0x000002E2743D7980, 16 bytes long.
 Data: <  =t&#226;           > 90 7F 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E2743D7F90, 992 bytes long.
 Data: < y=t&#226;   @)=t&#226;   > 80 79 3D 74 E2 02 00 00 40 29 3D 74 E2 02 00 00 
{95} normal block at 0x000002E2743D3480, 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 0x000002E2743CF0A0, 16 bytes long.
 Data: <@k=t&#226;           > 40 6B 3D 74 E2 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002E2743D6B40, 40 bytes long.
 Data: <&#160;&#240;<t&#226;    4=t&#226;   > A0 F0 3C 74 E2 02 00 00 80 34 3D 74 E2 02 00 00 
{72} normal block at 0x000002E2743CFB90, 16 bytes long.
 Data: < &#234;'D&#247;           > 80 EA 27 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002E2743CF3C0, 16 bytes long.
 Data: <@&#233;'D&#247;           > 40 E9 27 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002E2743CF410, 16 bytes long.
 Data: <&#248;W$D&#247;           > F8 57 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002E2743CFAF0, 16 bytes long.
 Data: <&#216;W$D&#247;           > D8 57 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E2743CEFB0, 16 bytes long.
 Data: <P $D&#247;           > 50 04 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E2743CF320, 16 bytes long.
 Data: <0 $D&#247;           > 30 04 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E2743CFCD0, 16 bytes long.
 Data: <&#224; $D&#247;           > E0 02 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E2743CF000, 16 bytes long.
 Data: <  $D&#247;           > 10 04 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E2743CF460, 16 bytes long.
 Data: <p $D&#247;           > 70 04 24 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E2743CF190, 16 bytes long.
 Data: < &#192;"D&#247;           > 18 C0 22 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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