Task 38599538

Name MCL1_A30_A15_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND2811_0
Workunit 31554439
Created 8 Apr 2026, 18:46:47 UTC
Sent 8 Apr 2026, 18:47:01 UTC
Report deadline 13 Apr 2026, 18:47:01 UTC
Received 8 Apr 2026, 21:03:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 2 hours 16 min 49 sec
CPU time 2 hours 37 min 31 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 483.55 MB
Peak swap size 18.36 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:47:56 (13600): wrapper (7.9.26016): starting
01:47:56 (13600): 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
01:47:58 (13600): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:47:58 (13600): 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
04:03:32 (13600): C:/Windows/system32/cmd.exe exited; CPU time 9451.546875
04:03:32 (13600): 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: 122245225 bytes.
Dumping objects ->
{3835337} normal block at 0x000002070B195EF0, 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 0x000002070B196350, 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 0x000002070B1962E0, 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 0x000002070B196270, 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 0x000002070B1967B0, 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 0x000002070CEAB130, 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 0x000002070B166490, 8 bytes long.
 Data: <        > 00 00 06 0B 07 02 00 00 
{3833957} normal block at 0x000002070B1663F0, 8 bytes long.
 Data: <  &#227;     > 80 1C E3 0C 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002070B171400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002070B15CE30, 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 0x000002070B1726C0, 16 bytes long.
 Data: <86              > 38 36 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002070B172670, 16 bytes long.
 Data: < 6              > 10 36 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002070B16B000, 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 0x000002070B172620, 16 bytes long.
 Data: <&#232;5              > E8 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002070B1728A0, 16 bytes long.
 Data: <&#192;5              > C0 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002070B173020, 16 bytes long.
 Data: < 5              > 98 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002070B172D00, 16 bytes long.
 Data: <p5              > 70 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002070B16D2D0, 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 0x000002070B172B20, 16 bytes long.
 Data: < &#177;              > 18 B1 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002070B16B960, 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 0x000002070B172580, 16 bytes long.
 Data: <&#240;&#176;              > F0 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002070B172DF0, 16 bytes long.
 Data: <&#200;&#176;              > C8 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002070B172A30, 16 bytes long.
 Data: <&#160;&#176;              > A0 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002070B1724E0, 16 bytes long.
 Data: <x&#176;              > 78 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002070B172A80, 16 bytes long.
 Data: <P&#176;              > 50 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002070B172760, 16 bytes long.
 Data: <(&#176;              > 28 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002070B16BAE0, 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 0x000002070B172490, 16 bytes long.
 Data: < &#176;              > 00 B0 15 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002070B15B000, 320 bytes long.
 Data: < $      &#224;&#186;      > 90 24 17 0B 07 02 00 00 E0 BA 16 0B 07 02 00 00 
{274} normal block at 0x000002070B172530, 16 bytes long.
 Data: <P5              > 50 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002070B172710, 16 bytes long.
 Data: <(5              > 28 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002070B16BA80, 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 0x000002070B172F80, 16 bytes long.
 Data: < 5              > 00 35 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002070B16AF40, 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 0x000002070B1725D0, 16 bytes long.
 Data: <H4              > 48 34 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002070B172990, 16 bytes long.
 Data: < 4              > 20 34 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002070B1723A0, 16 bytes long.
 Data: <&#248;3              > F8 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002070B172940, 16 bytes long.
 Data: <&#208;3              > D0 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002070B1732A0, 16 bytes long.
 Data: <&#168;3              > A8 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002070B172F30, 16 bytes long.
 Data: < 3              > 80 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002070B172350, 16 bytes long.
 Data: < &#206;              > 00 CE 16 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002070B16CE00, 40 bytes long.
 Data: <P#      0&#177;&#234;     > 50 23 17 0B 07 02 00 00 30 B1 EA 0C 07 02 00 00 
{260} normal block at 0x000002070B172C10, 16 bytes long.
 Data: <`3              > 60 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002070B172440, 16 bytes long.
 Data: <83              > 38 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002070B16BD80, 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 0x000002070B173070, 16 bytes long.
 Data: < 3              > 10 33 17 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002070B173310, 992 bytes long.
 Data: <p0       &#189;      > 70 30 17 0B 07 02 00 00 80 BD 16 0B 07 02 00 00 
{92} normal block at 0x000002070B16B840, 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 0x000002070B166B20, 16 bytes long.
 Data: <`&#210;              > 60 D2 16 0B 07 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002070B16D260, 40 bytes long.
 Data: < k      @&#184;      > 20 6B 16 0B 07 02 00 00 40 B8 16 0B 07 02 00 00 
{69} normal block at 0x000002070B166990, 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 0x000002070B1667B0, 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 0x000002070B166CB0, 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 0x000002070B166760, 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 0x000002070B1668A0, 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 0x000002070B166FD0, 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 0x000002070B1666C0, 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 0x000002070B1663A0, 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 0x000002070B166710, 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 0x000002070B166AD0, 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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