Task 38602202

Name MCL1_A27_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7327_1
Workunit 31556466
Created 9 Apr 2026, 22:43:10 UTC
Sent 9 Apr 2026, 22:43:14 UTC
Report deadline 14 Apr 2026, 22:43:14 UTC
Received 10 Apr 2026, 11:46:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620309
Run time 3 hours 57 min 25 sec
CPU time 3 hours 37 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,852.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.57 MB
Peak swap size 6.52 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:48:44 (5528): wrapper (7.9.26016): starting
09:48:44 (5528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
09:48:45 (5528): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:48:45 (5528): 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
13:45:07 (5528): C:/Windows/system32/cmd.exe exited; CPU time 13038.453125
13:45:07 (5528): 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: 145526415 bytes.
Dumping objects ->
{3835250} normal block at 0x0000029B8EAA4E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000029B8EAA4DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000029B8EAA4D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000029B8EAA4CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000029B8EAA4C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000029B90737FA0, 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) : {3835162} normal block at 0x0000029B8EA9DB50, 8 bytes long.
 Data: <  &#238;&#142;&#155;   > 00 00 EE 8E 9B 02 00 00 
{3833955} normal block at 0x0000029B8EA9D6F0, 8 bytes long.
 Data: < Gy &#155;   > 80 47 79 90 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029B8EA90EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029B8EA92600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000029B8EAA5850, 16 bytes long.
 Data: <&#200;g&#170;&#142;&#155;           > C8 67 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029B8EAA58F0, 16 bytes long.
 Data: <&#160;g&#170;&#142;&#155;           > A0 67 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029B8EAA0DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000029B8EAA5BC0, 16 bytes long.
 Data: <xg&#170;&#142;&#155;           > 78 67 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029B8EAA62A0, 16 bytes long.
 Data: <Pg&#170;&#142;&#155;           > 50 67 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029B8EAA5DA0, 16 bytes long.
 Data: <(g&#170;&#142;&#155;           > 28 67 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029B8EAA5B20, 16 bytes long.
 Data: < g&#170;&#142;&#155;           > 00 67 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029B8EAA49B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000029B8EAA5530, 16 bytes long.
 Data: <&#216; &#170;&#142;&#155;           > D8 08 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029B8EAA1710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000029B8EAA5D50, 16 bytes long.
 Data: <&#176; &#170;&#142;&#155;           > B0 08 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029B8EAA5800, 16 bytes long.
 Data: <  &#170;&#142;&#155;           > 88 08 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029B8EAA6160, 16 bytes long.
 Data: <` &#170;&#142;&#155;           > 60 08 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029B8EAA5710, 16 bytes long.
 Data: <8 &#170;&#142;&#155;           > 38 08 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029B8EAA62F0, 16 bytes long.
 Data: <  &#170;&#142;&#155;           > 10 08 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029B8EAA6430, 16 bytes long.
 Data: <&#232; &#170;&#142;&#155;           > E8 07 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029B8EAA1110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000029B8EAA5C60, 16 bytes long.
 Data: <&#192; &#170;&#142;&#155;           > C0 07 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029B8EAA07C0, 320 bytes long.
 Data: <`\&#170;&#142;&#155;     &#170;&#142;&#155;   > 60 5C AA 8E 9B 02 00 00 10 11 AA 8E 9B 02 00 00 
{273} normal block at 0x0000029B8EAA5AD0, 16 bytes long.
 Data: <&#224;f&#170;&#142;&#155;           > E0 66 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029B8EAA6200, 16 bytes long.
 Data: <&#184;f&#170;&#142;&#155;           > B8 66 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029B8EAA0990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000029B8EAA5A30, 16 bytes long.
 Data: < f&#170;&#142;&#155;           > 90 66 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029B8EAA0ED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000029B8EAA6110, 16 bytes long.
 Data: <&#216;e&#170;&#142;&#155;           > D8 65 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029B8EAA60C0, 16 bytes long.
 Data: <&#176;e&#170;&#142;&#155;           > B0 65 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029B8EAA56C0, 16 bytes long.
 Data: < e&#170;&#142;&#155;           > 88 65 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029B8EAA6250, 16 bytes long.
 Data: <`e&#170;&#142;&#155;           > 60 65 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029B8EAA63E0, 16 bytes long.
 Data: <8e&#170;&#142;&#155;           > 38 65 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029B8EAA57B0, 16 bytes long.
 Data: < e&#170;&#142;&#155;           > 10 65 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029B8EAA5B70, 16 bytes long.
 Data: <`O&#170;&#142;&#155;           > 60 4F AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029B8EAA4F60, 40 bytes long.
 Data: <p[&#170;&#142;&#155;   &#160; s &#155;   > 70 5B AA 8E 9B 02 00 00 A0 7F 73 90 9B 02 00 00 
{259} normal block at 0x0000029B8EAA5760, 16 bytes long.
 Data: <&#240;d&#170;&#142;&#155;           > F0 64 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029B8EAA6070, 16 bytes long.
 Data: <&#200;d&#170;&#142;&#155;           > C8 64 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029B8EAA0D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000029B8EAA5F80, 16 bytes long.
 Data: <&#160;d&#170;&#142;&#155;           > A0 64 AA 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029B8EAA64A0, 992 bytes long.
 Data: < _&#170;&#142;&#155;   P &#170;&#142;&#155;   > 80 5F AA 8E 9B 02 00 00 50 0D AA 8E 9B 02 00 00 
{91} normal block at 0x0000029B8EAA0FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000029B8EA9D4C0, 16 bytes long.
 Data: <&#208;&#192;&#168;&#142;&#155;           > D0 C0 A8 8E 9B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000029B8EA8C0D0, 40 bytes long.
 Data: <&#192;&#212;&#169;&#142;&#155;   &#240; &#170;&#142;&#155;   > C0 D4 A9 8E 9B 02 00 00 F0 0F AA 8E 9B 02 00 00 
{68} normal block at 0x0000029B8EA9D1F0, 16 bytes long.
 Data: < &#234;&#173;	&#246;           > 80 EA AD 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029B8EA9D330, 16 bytes long.
 Data: <@&#233;&#173;	&#246;           > 40 E9 AD 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029B8EA9DFB0, 16 bytes long.
 Data: <&#248;W&#170;	&#246;           > F8 57 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029B8EA9D600, 16 bytes long.
 Data: <&#216;W&#170;	&#246;           > D8 57 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029B8EA9D5B0, 16 bytes long.
 Data: <P &#170;	&#246;           > 50 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029B8EA9D290, 16 bytes long.
 Data: <0 &#170;	&#246;           > 30 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029B8EA9D100, 16 bytes long.
 Data: <&#224; &#170;	&#246;           > E0 02 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029B8EA9D420, 16 bytes long.
 Data: <  &#170;	&#246;           > 10 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029B8EA9D650, 16 bytes long.
 Data: <p &#170;	&#246;           > 70 04 AA 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029B8EA9DC40, 16 bytes long.
 Data: < &#192;&#168;	&#246;           > 18 C0 A8 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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