Task 38602049

Name JNK1_A14_A16_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND5916_1
Workunit 31556059
Created 9 Apr 2026, 20:44:35 UTC
Sent 9 Apr 2026, 20:44:42 UTC
Report deadline 14 Apr 2026, 20:44:42 UTC
Received 10 Apr 2026, 12:03:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 7 hours 36 min 33 sec
CPU time 7 hours 4 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.98 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:05:40 (13900): wrapper (7.9.26016): starting
23:05:40 (13900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
23:05:42 (13900): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:05:42 (13900): 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\1\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\1\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
06:41:34 (13900): C:/Windows/system32/cmd.exe exited; CPU time 25492.296875
06:41:34 (13900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 323980793 bytes.
Dumping objects ->
{3835568} normal block at 0x0000021096090C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000021096090B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000021096090DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000021096090CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000021096090A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000021096188780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000002109449BA40, 235 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) : {3835479} normal block at 0x00000210944AEF90, 8 bytes long.
 Data: <  &#231;&#149;    > 00 00 E7 95 10 02 00 00 
{3834703} normal block at 0x000002109449BB70, 235 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 0x00000210944AEEA0, 8 bytes long.
 Data: <&#224;&#231;	&#150;    > E0 E7 09 96 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000210944A3E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000210944A1190, 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 0x00000210944B67C0, 16 bytes long.
 Data: < lK&#148;            > 98 6C 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210944B5D20, 16 bytes long.
 Data: <plK&#148;            > 70 6C 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210944B2C80, 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 0x00000210944B62C0, 16 bytes long.
 Data: <HlK&#148;            > 48 6C 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210944B5E10, 16 bytes long.
 Data: < lK&#148;            > 20 6C 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000210944B64F0, 16 bytes long.
 Data: <&#248;kK&#148;            > F8 6B 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210944B5CD0, 16 bytes long.
 Data: <&#208;kK&#148;            > D0 6B 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000210944B23E0, 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 0x00000210944B5BE0, 16 bytes long.
 Data: < &#178;I&#148;            > 98 B2 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000210944B32E0, 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 0x00000210944B5B90, 16 bytes long.
 Data: <p&#178;I&#148;            > 70 B2 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210944B5B40, 16 bytes long.
 Data: <H&#178;I&#148;            > 48 B2 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210944B6220, 16 bytes long.
 Data: < &#178;I&#148;            > 20 B2 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210944B5C30, 16 bytes long.
 Data: <&#248;&#177;I&#148;            > F8 B1 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000210944B5AF0, 16 bytes long.
 Data: <&#208;&#177;I&#148;            > D0 B1 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210944B6590, 16 bytes long.
 Data: <&#168;&#177;I&#148;            > A8 B1 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000210944B2800, 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 0x00000210944B65E0, 16 bytes long.
 Data: < &#177;I&#148;            > 80 B1 49 94 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002109449B180, 320 bytes long.
 Data: <&#224;eK&#148;     (K&#148;    > E0 65 4B 94 10 02 00 00 00 28 4B 94 10 02 00 00 
{273} normal block at 0x00000210944B61D0, 16 bytes long.
 Data: <&#176;kK&#148;            > B0 6B 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210944B6270, 16 bytes long.
 Data: < kK&#148;            > 88 6B 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000210944B2EC0, 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 0x00000210944B64A0, 16 bytes long.
 Data: <`kK&#148;            > 60 6B 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210944B2860, 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 0x00000210944B68B0, 16 bytes long.
 Data: <&#168;jK&#148;            > A8 6A 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210944B6900, 16 bytes long.
 Data: < jK&#148;            > 80 6A 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210944B6860, 16 bytes long.
 Data: <XjK&#148;            > 58 6A 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000210944B6180, 16 bytes long.
 Data: <0jK&#148;            > 30 6A 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210944B6810, 16 bytes long.
 Data: < jK&#148;            > 08 6A 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210944B6130, 16 bytes long.
 Data: <&#224;iK&#148;            > E0 69 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210944B5AA0, 16 bytes long.
 Data: <p#K&#148;            > 70 23 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210944B2370, 40 bytes long.
 Data: <&#160;ZK&#148;     &#135; &#150;    > A0 5A 4B 94 10 02 00 00 80 87 18 96 10 02 00 00 
{259} normal block at 0x00000210944B6770, 16 bytes long.
 Data: <&#192;iK&#148;            > C0 69 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210944B6540, 16 bytes long.
 Data: < iK&#148;            > 98 69 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000210944B2620, 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 0x00000210944B5DC0, 16 bytes long.
 Data: <piK&#148;            > 70 69 4B 94 10 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000210944B6970, 992 bytes long.
 Data: <&#192;]K&#148;     &K&#148;    > C0 5D 4B 94 10 02 00 00 20 26 4B 94 10 02 00 00 
{91} normal block at 0x00000210944B27A0, 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 0x00000210944AF300, 16 bytes long.
 Data: < 3J&#148;            > 90 33 4A 94 10 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000210944A3390, 40 bytes long.
 Data: < &#243;J&#148;    &#160;'K&#148;    > 00 F3 4A 94 10 02 00 00 A0 27 4B 94 10 02 00 00 
{68} normal block at 0x00000210944AF9E0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210944AF8A0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210944AEE50, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210944AEB30, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210944AF2B0, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210944AF6C0, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210944AF490, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000210944AEAE0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000210944AF7B0, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000210944AF5D0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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