Task 38610338

Name MCL1_A19_A25_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND2982_2
Workunit 31562721
Created 15 Apr 2026, 8:56:44 UTC
Sent 15 Apr 2026, 8:56:48 UTC
Report deadline 20 Apr 2026, 8:56:48 UTC
Received 15 Apr 2026, 16:55:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649126
Run time 2 hours 34 min 13 sec
CPU time 2 hours 29 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.94 MB
Peak swap size 5.12 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:21:39 (4432): wrapper (7.9.26016): starting
10:21:39 (4432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
10:21:40 (4432): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:21:40 (4432): 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
12:54:43 (4432): C:/Windows/system32/cmd.exe exited; CPU time 8996.625000
12:54:43 (4432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 126145335 bytes.
Dumping objects ->
{3835272} normal block at 0x0000024727104050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000024727103800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x0000024725304C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x0000024725304AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000024725304980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x0000024727079000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000247252F1300, 255 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) : {3835183} normal block at 0x00000247252FD000, 8 bytes long.
 Data: <  &#139;%G   > 00 00 8B 25 47 02 00 00 
{3834574} normal block at 0x00000247252F1580, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000247252FD190, 8 bytes long.
 Data: <@G 'G   > 40 47 0D 27 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000247252F07C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000247252F2040, 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 0x0000024725306040, 16 bytes long.
 Data: <he0%G           > 68 65 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024725305C30, 16 bytes long.
 Data: <@e0%G           > 40 65 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024725300FD0, 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 0x0000024725305E10, 16 bytes long.
 Data: < e0%G           > 18 65 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024725305BE0, 16 bytes long.
 Data: <&#240;d0%G           > F0 64 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024725305B90, 16 bytes long.
 Data: <&#200;d0%G           > C8 64 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024725305D20, 16 bytes long.
 Data: <&#160;d0%G           > A0 64 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000247253048A0, 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 0x0000024725305AA0, 16 bytes long.
 Data: <  /%G           > 88 06 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000247253009D0, 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 0x0000024725305DC0, 16 bytes long.
 Data: <` /%G           > 60 06 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024725305A00, 16 bytes long.
 Data: <8 /%G           > 38 06 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000247253057D0, 16 bytes long.
 Data: <  /%G           > 10 06 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024725305F50, 16 bytes long.
 Data: <&#232; /%G           > E8 05 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024725305870, 16 bytes long.
 Data: <&#192; /%G           > C0 05 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024725305F00, 16 bytes long.
 Data: <  /%G           > 98 05 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000247253014B0, 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 0x0000024725305EB0, 16 bytes long.
 Data: <p /%G           > 70 05 2F 25 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000247252F0570, 320 bytes long.
 Data: <&#176;^0%G   &#176; 0%G   > B0 5E 30 25 47 02 00 00 B0 14 30 25 47 02 00 00 
{273} normal block at 0x00000247253056E0, 16 bytes long.
 Data: < d0%G           > 80 64 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024725305640, 16 bytes long.
 Data: <Xd0%G           > 58 64 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024725301390, 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 0x00000247253053C0, 16 bytes long.
 Data: <0d0%G           > 30 64 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024725301330, 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 0x0000024725305910, 16 bytes long.
 Data: <xc0%G           > 78 63 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000247253059B0, 16 bytes long.
 Data: <Pc0%G           > 50 63 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000247253055A0, 16 bytes long.
 Data: <(c0%G           > 28 63 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024725305B40, 16 bytes long.
 Data: < c0%G           > 00 63 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024725305AF0, 16 bytes long.
 Data: <&#216;b0%G           > D8 62 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024725305960, 16 bytes long.
 Data: <&#176;b0%G           > B0 62 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024725305780, 16 bytes long.
 Data: <pF0%G           > 70 46 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024725304670, 40 bytes long.
 Data: < W0%G      'G   > 80 57 30 25 47 02 00 00 00 90 07 27 47 02 00 00 
{259} normal block at 0x00000247253058C0, 16 bytes long.
 Data: < b0%G           > 90 62 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024725305CD0, 16 bytes long.
 Data: <hb0%G           > 68 62 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000247253011B0, 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 0x0000024725305E60, 16 bytes long.
 Data: <@b0%G           > 40 62 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024725306240, 992 bytes long.
 Data: <`^0%G   &#176; 0%G   > 60 5E 30 25 47 02 00 00 B0 11 30 25 47 02 00 00 
{91} normal block at 0x0000024725301090, 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 0x00000247252FD640, 16 bytes long.
 Data: <P 0%G           > 50 05 30 25 47 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024725300550, 40 bytes long.
 Data: <@&#214;/%G     0%G   > 40 D6 2F 25 47 02 00 00 90 10 30 25 47 02 00 00 
{68} normal block at 0x00000247252FDC80, 16 bytes long.
 Data: < &#234;&#210;&#130;&#247;           > 80 EA D2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000247252FCFB0, 16 bytes long.
 Data: <@&#233;&#210;&#130;&#247;           > 40 E9 D2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000247252FD6E0, 16 bytes long.
 Data: <&#248;W&#207;&#130;&#247;           > F8 57 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000247252FD460, 16 bytes long.
 Data: <&#216;W&#207;&#130;&#247;           > D8 57 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000247252FD910, 16 bytes long.
 Data: <P &#207;&#130;&#247;           > 50 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000247252FDAA0, 16 bytes long.
 Data: <0 &#207;&#130;&#247;           > 30 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000247252FD7D0, 16 bytes long.
 Data: <&#224; &#207;&#130;&#247;           > E0 02 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000247252FDD70, 16 bytes long.
 Data: <  &#207;&#130;&#247;           > 10 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000247252FDAF0, 16 bytes long.
 Data: <p &#207;&#130;&#247;           > 70 04 CF 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000247252FDB40, 16 bytes long.
 Data: < &#192;&#205;&#130;&#247;           > 18 C0 CD 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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