Task 38601654

Name JNK1_A10_A09_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND0642_0
Workunit 31556178
Created 9 Apr 2026, 16:03:24 UTC
Sent 9 Apr 2026, 16:03:31 UTC
Report deadline 14 Apr 2026, 16:03:31 UTC
Received 9 Apr 2026, 21:38:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 5 hours 34 min 58 sec
CPU time 5 hours 36 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.41 MB
Peak swap size 6.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:05:04 (8988): wrapper (7.9.26016): starting
18:05:04 (8988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
18:05:05 (8988): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:05 (8988): 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\5\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\5\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
23:37:55 (8988): C:/Windows/system32/cmd.exe exited; CPU time 20199.437500
23:37:55 (8988): 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: 247119585 bytes.
Dumping objects ->
{3835319} normal block at 0x00000120AF3B4C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x00000120AF3B4B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x00000120AF3B4AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x00000120AF3B4A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000120AF3B4C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x00000120B11C8400, 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) : {3835231} normal block at 0x00000120AF3AD200, 8 bytes long.
 Data: <  &#243;&#176;    > 00 00 F3 B0 20 01 00 00 
{3833957} normal block at 0x00000120AF3AD660, 8 bytes long.
 Data: <&#192;&#213;9&#175;    > C0 D5 39 AF 20 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000120AF3A14F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000120AF3A1CE0, 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 0x00000120AF3B5F90, 16 bytes long.
 Data: < f;&#175;            > 98 66 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000120AF3B56D0, 16 bytes long.
 Data: <pf;&#175;            > 70 66 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000120AF3B0CA0, 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 0x00000120AF3B62B0, 16 bytes long.
 Data: <Hf;&#175;            > 48 66 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000120AF3B5EF0, 16 bytes long.
 Data: < f;&#175;            > 20 66 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000120AF3B58B0, 16 bytes long.
 Data: <&#248;e;&#175;            > F8 65 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000120AF3B55E0, 16 bytes long.
 Data: <&#208;e;&#175;            > D0 65 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000120AF3B4880, 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 0x00000120AF3B5E00, 16 bytes long.
 Data: <x&#179;9&#175;            > 78 B3 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000120AF3B14E0, 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 0x00000120AF3B5DB0, 16 bytes long.
 Data: <P&#179;9&#175;            > 50 B3 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000120AF3B5F40, 16 bytes long.
 Data: <(&#179;9&#175;            > 28 B3 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000120AF3B5FE0, 16 bytes long.
 Data: < &#179;9&#175;            > 00 B3 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000120AF3B5C20, 16 bytes long.
 Data: <&#216;&#178;9&#175;            > D8 B2 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000120AF3B5AE0, 16 bytes long.
 Data: <&#176;&#178;9&#175;            > B0 B2 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000120AF3B5D60, 16 bytes long.
 Data: < &#178;9&#175;            > 88 B2 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000120AF3B1420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000120AF3B5950, 16 bytes long.
 Data: <`&#178;9&#175;            > 60 B2 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000120AF39B260, 320 bytes long.
 Data: <PY;&#175;      ;&#175;    > 50 59 3B AF 20 01 00 00 20 14 3B AF 20 01 00 00 
{274} normal block at 0x00000120AF3B5720, 16 bytes long.
 Data: <&#176;e;&#175;            > B0 65 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000120AF3B6120, 16 bytes long.
 Data: < e;&#175;            > 88 65 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000120AF3B0B80, 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 0x00000120AF3B61C0, 16 bytes long.
 Data: <`e;&#175;            > 60 65 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000120AF3B0BE0, 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 0x00000120AF3B5CC0, 16 bytes long.
 Data: <&#168;d;&#175;            > A8 64 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000120AF3B5C70, 16 bytes long.
 Data: < d;&#175;            > 80 64 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000120AF3B54F0, 16 bytes long.
 Data: <Xd;&#175;            > 58 64 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000120AF3B54A0, 16 bytes long.
 Data: <0d;&#175;            > 30 64 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000120AF3B5900, 16 bytes long.
 Data: < d;&#175;            > 08 64 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000120AF3B5450, 16 bytes long.
 Data: <&#224;c;&#175;            > E0 63 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000120AF3B5BD0, 16 bytes long.
 Data: <&#192;M;&#175;            > C0 4D 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000120AF3B4DC0, 40 bytes long.
 Data: <&#208;[;&#175;     &#132; &#177;    > D0 5B 3B AF 20 01 00 00 00 84 1C B1 20 01 00 00 
{260} normal block at 0x00000120AF3B5A90, 16 bytes long.
 Data: <&#192;c;&#175;            > C0 63 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000120AF3B5E50, 16 bytes long.
 Data: < c;&#175;            > 98 63 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000120AF3B16C0, 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 0x00000120AF3B5590, 16 bytes long.
 Data: <pc;&#175;            > 70 63 3B AF 20 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000120AF3B6370, 992 bytes long.
 Data: < U;&#175;    &#192; ;&#175;    > 90 55 3B AF 20 01 00 00 C0 16 3B AF 20 01 00 00 
{92} normal block at 0x00000120AF3B11E0, 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 0x00000120AF3AD2A0, 16 bytes long.
 Data: < &#236;9&#175;            > 90 EC 39 AF 20 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000120AF39EC90, 40 bytes long.
 Data: <&#160;&#210;:&#175;    &#224; ;&#175;    > A0 D2 3A AF 20 01 00 00 E0 11 3B AF 20 01 00 00 
{69} normal block at 0x00000120AF3AD9D0, 16 bytes long.
 Data: < &#234;&#242;&#165;&#247;           > 80 EA F2 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000120AF3AD1B0, 16 bytes long.
 Data: <@&#233;&#242;&#165;&#247;           > 40 E9 F2 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000120AF3AD160, 16 bytes long.
 Data: <&#248;W&#239;&#165;&#247;           > F8 57 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000120AF3ADE80, 16 bytes long.
 Data: <&#216;W&#239;&#165;&#247;           > D8 57 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000120AF3AD5C0, 16 bytes long.
 Data: <P &#239;&#165;&#247;           > 50 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000120AF3AD930, 16 bytes long.
 Data: <0 &#239;&#165;&#247;           > 30 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000120AF3AD4D0, 16 bytes long.
 Data: <&#224; &#239;&#165;&#247;           > E0 02 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000120AF3ADC50, 16 bytes long.
 Data: <  &#239;&#165;&#247;           > 10 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000120AF3ADD90, 16 bytes long.
 Data: <p &#239;&#165;&#247;           > 70 04 EF A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000120AF3AD430, 16 bytes long.
 Data: < &#192;&#237;&#165;&#247;           > 18 C0 ED A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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