Task 38611423

Name MCL1_A24_A14_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND5409_0
Workunit 31564164
Created 15 Apr 2026, 19:20:51 UTC
Sent 15 Apr 2026, 19:20:55 UTC
Report deadline 20 Apr 2026, 19:20:55 UTC
Received 16 Apr 2026, 9:41:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 20 min 12 sec
CPU time 3 hours 3 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.79 MB
Peak swap size 12.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:20:35 (34944): wrapper (7.9.26016): starting
08:20:35 (34944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
08:20:36 (34944): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:20:36 (34944): 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:\Boinc\005\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:\Boinc\005\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
11:40:00 (34944): C:/Windows/system32/cmd.exe exited; CPU time 10999.078125
11:40:00 (34944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 385426071 bytes.
Dumping objects ->
{3835554} normal block at 0x0000023B69870730, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x0000023B6B6B5910, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000023B6B6B5BB0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x0000023B6B6B5B50, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x0000023B6B6B6B10, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x0000023B698706C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x0000023B698DA8B0, 140 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) : {3835465} normal block at 0x0000023B6986DBB0, 8 bytes long.
 Data: <  &#213;i;   > 00 00 D5 69 3B 02 00 00 
{3834689} normal block at 0x0000023B698DA230, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000023B6986D570, 8 bytes long.
 Data: < &#215;&#133;i;   > 80 D7 85 69 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023B69861430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023B698624D0, 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 0x0000023B69875BC0, 16 bytes long.
 Data: <8f&#135;i;           > 38 66 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023B69875B70, 16 bytes long.
 Data: < f&#135;i;           > 10 66 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023B698710C0, 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 0x0000023B69875DA0, 16 bytes long.
 Data: <&#232;e&#135;i;           > E8 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023B69875760, 16 bytes long.
 Data: <&#192;e&#135;i;           > C0 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023B69875580, 16 bytes long.
 Data: < e&#135;i;           > 98 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B69875530, 16 bytes long.
 Data: <pe&#135;i;           > 70 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B69870880, 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 0x0000023B69875E40, 16 bytes long.
 Data: <&#184; &#134;i;           > B8 07 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B69870A00, 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 0x0000023B698758A0, 16 bytes long.
 Data: <  &#134;i;           > 90 07 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023B69875670, 16 bytes long.
 Data: <h &#134;i;           > 68 07 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023B69875D50, 16 bytes long.
 Data: <@ &#134;i;           > 40 07 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B69875620, 16 bytes long.
 Data: <  &#134;i;           > 18 07 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B69875DF0, 16 bytes long.
 Data: <&#240; &#134;i;           > F0 06 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B69875940, 16 bytes long.
 Data: <&#200; &#134;i;           > C8 06 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023B69870BE0, 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 0x0000023B69875710, 16 bytes long.
 Data: <&#160; &#134;i;           > A0 06 86 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B698606A0, 320 bytes long.
 Data: < W&#135;i;   &#224; &#135;i;   > 10 57 87 69 3B 02 00 00 E0 0B 87 69 3B 02 00 00 
{276} normal block at 0x0000023B69875CB0, 16 bytes long.
 Data: <Pe&#135;i;           > 50 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B698759E0, 16 bytes long.
 Data: <(e&#135;i;           > 28 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023B698711E0, 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 0x0000023B69875C60, 16 bytes long.
 Data: < e&#135;i;           > 00 65 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B69871540, 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 0x0000023B698754E0, 16 bytes long.
 Data: <Hd&#135;i;           > 48 64 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B69875490, 16 bytes long.
 Data: < d&#135;i;           > 20 64 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023B69875350, 16 bytes long.
 Data: <&#248;c&#135;i;           > F8 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B69875A30, 16 bytes long.
 Data: <&#208;c&#135;i;           > D0 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B69875C10, 16 bytes long.
 Data: <&#168;c&#135;i;           > A8 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B698762A0, 16 bytes long.
 Data: < c&#135;i;           > 80 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B69875AD0, 16 bytes long.
 Data: <  &#135;i;           > 00 05 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023B69870500, 40 bytes long.
 Data: <&#208;Z&#135;i;   &#192; &#135;i;   > D0 5A 87 69 3B 02 00 00 C0 06 87 69 3B 02 00 00 
{262} normal block at 0x0000023B69875B20, 16 bytes long.
 Data: <`c&#135;i;           > 60 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B698753A0, 16 bytes long.
 Data: <8c&#135;i;           > 38 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023B69870A60, 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 0x0000023B69875440, 16 bytes long.
 Data: < c&#135;i;           > 10 63 87 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023B69876310, 992 bytes long.
 Data: <@T&#135;i;   ` &#135;i;   > 40 54 87 69 3B 02 00 00 60 0A 87 69 3B 02 00 00 
{94} normal block at 0x0000023B698712A0, 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 0x0000023B6986D7A0, 16 bytes long.
 Data: <p&#229;&#133;i;           > 70 E5 85 69 3B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023B6985E570, 40 bytes long.
 Data: <&#160;&#215;&#134;i;   &#160; &#135;i;   > A0 D7 86 69 3B 02 00 00 A0 12 87 69 3B 02 00 00 
{71} normal block at 0x0000023B6986DAC0, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023B6986D250, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023B6986D4D0, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023B6986DED0, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023B6986D480, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023B6986DE30, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023B6986D1B0, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B6986D200, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B6986DCA0, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B6986D160, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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