Task 38599782

Name MCL1_A30_A15_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND2811_0
Workunit 31554628
Created 8 Apr 2026, 21:04:03 UTC
Sent 8 Apr 2026, 21:04:08 UTC
Report deadline 13 Apr 2026, 21:04:08 UTC
Received 8 Apr 2026, 23:22:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 2 hours 18 min 13 sec
CPU time 2 hours 27 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 511.45 MB
Peak swap size 24.39 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:04:55 (27652): wrapper (7.9.26016): starting
04:04:55 (27652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
04:04:56 (27652): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:04:56 (27652): 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\2\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\2\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
06:22:00 (27652): C:/Windows/system32/cmd.exe exited; CPU time 8822.562500
06:22:00 (27652): 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: 104959425 bytes.
Dumping objects ->
{3835337} normal block at 0x0000018A2A9060C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x0000018A2A905C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x0000018A2A905F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x0000018A2A905B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000018A2A9058E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x0000018A2C6D20C0, 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) : {3835249} normal block at 0x0000018A2A8E16E0, 8 bytes long.
 Data: <  2,&#138;   > 00 00 32 2C 8A 01 00 00 
{3833957} normal block at 0x0000018A2A8E18C0, 8 bytes long.
 Data: <@&#183;&#140;*&#138;   > 40 B7 8C 2A 8A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018A2A8E2110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018A2A8CE290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018A2A8D7C40, 16 bytes long.
 Data: <x4&#142;*&#138;           > 78 34 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018A2A8D7BF0, 16 bytes long.
 Data: <P4&#142;*&#138;           > 50 34 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018A2A8DCB10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018A2A8D7BA0, 16 bytes long.
 Data: <(4&#142;*&#138;           > 28 34 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018A2A8D78D0, 16 bytes long.
 Data: < 4&#142;*&#138;           > 00 34 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018A2A8D7880, 16 bytes long.
 Data: <&#216;3&#142;*&#138;           > D8 33 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018A2A8D7830, 16 bytes long.
 Data: <&#176;3&#142;*&#138;           > B0 33 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018A2A8DE0B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018A2A8D77E0, 16 bytes long.
 Data: <&#232;&#191;&#140;*&#138;           > E8 BF 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018A2A8DC630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018A2A8D7790, 16 bytes long.
 Data: <&#192;&#191;&#140;*&#138;           > C0 BF 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018A2A8D76F0, 16 bytes long.
 Data: < &#191;&#140;*&#138;           > 98 BF 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018A2A8D7420, 16 bytes long.
 Data: <p&#191;&#140;*&#138;           > 70 BF 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018A2A8D7290, 16 bytes long.
 Data: <H&#191;&#140;*&#138;           > 48 BF 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018A2A8E17D0, 16 bytes long.
 Data: < &#191;&#140;*&#138;           > 20 BF 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018A2A8E1780, 16 bytes long.
 Data: <&#248;&#190;&#140;*&#138;           > F8 BE 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018A2A8DC390, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000018A2A8E1C30, 16 bytes long.
 Data: <&#208;&#190;&#140;*&#138;           > D0 BE 8C 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018A2A8CBED0, 320 bytes long.
 Data: <0 &#142;*&#138;    &#195; *&#138;   > 30 1C 8E 2A 8A 01 00 00 90 C3 8D 2A 8A 01 00 00 
{274} normal block at 0x0000018A2A8E1640, 16 bytes long.
 Data: < 3&#142;*&#138;           > 90 33 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018A2A8E1870, 16 bytes long.
 Data: <h3&#142;*&#138;           > 68 33 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018A2A8DC570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018A2A8E1AA0, 16 bytes long.
 Data: <@3&#142;*&#138;           > 40 33 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018A2A8DC090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018A2A8E1730, 16 bytes long.
 Data: < 2&#142;*&#138;           > 88 32 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018A2A8E15F0, 16 bytes long.
 Data: <`2&#142;*&#138;           > 60 32 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018A2A8E1AF0, 16 bytes long.
 Data: <82&#142;*&#138;           > 38 32 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018A2A8E1A50, 16 bytes long.
 Data: < 2&#142;*&#138;           > 10 32 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018A2A8E19B0, 16 bytes long.
 Data: <&#232;1&#142;*&#138;           > E8 31 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018A2A8E1960, 16 bytes long.
 Data: <&#192;1&#142;*&#138;           > C0 31 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018A2A8E1820, 16 bytes long.
 Data: <&#192;&#220; *&#138;           > C0 DC 8D 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018A2A8DDCC0, 40 bytes long.
 Data: <  &#142;*&#138;   &#192; m,&#138;   > 20 18 8E 2A 8A 01 00 00 C0 20 6D 2C 8A 01 00 00 
{260} normal block at 0x0000018A2A8E15A0, 16 bytes long.
 Data: <&#160;1&#142;*&#138;           > A0 31 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018A2A8E1C80, 16 bytes long.
 Data: <x1&#142;*&#138;           > 78 31 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018A2A8DBE50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018A2A8E1550, 16 bytes long.
 Data: <P1&#142;*&#138;           > 50 31 8E 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018A2A8E3150, 992 bytes long.
 Data: <P &#142;*&#138;   P&#190; *&#138;   > 50 15 8E 2A 8A 01 00 00 50 BE 8D 2A 8A 01 00 00 
{92} normal block at 0x0000018A2A8DC6F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018A2A8D73D0, 16 bytes long.
 Data: < &#226; *&#138;           > 00 E2 8D 2A 8A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018A2A8DE200, 40 bytes long.
 Data: <&#208;s *&#138;   &#240;&#198; *&#138;   > D0 73 8D 2A 8A 01 00 00 F0 C6 8D 2A 8A 01 00 00 
{69} normal block at 0x0000018A2A8D8000, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018A2A8D7A60, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018A2A8D7CE0, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018A2A8D79C0, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018A2A8D7D80, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018A2A8D7920, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018A2A8D7740, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018A2A8D7AB0, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018A2A8D71A0, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018A2A8D7FB0, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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