Task 38605706

Name JNK1_A14_A21_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND6853_0
Workunit 31559543
Created 14 Apr 2026, 0:58:22 UTC
Sent 14 Apr 2026, 0:58:31 UTC
Report deadline 19 Apr 2026, 0:58:31 UTC
Received 14 Apr 2026, 19:58:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 5 hours 55 min 31 sec
CPU time 5 hours 52 min 53 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 691.93 MB
Peak swap size 6.84 GB
Peak disk usage 4.47 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:31:13 (1036): wrapper (7.9.26016): starting
03:31:13 (1036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
03:31:14 (1036): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:31:14 (1036): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835272} normal block at 0x0000017C970AD550, 8 bytes long.
 Data: <    |   > 00 00 08 97 7C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000017C9756E4D0, 1080 bytes long.
 Data: <x2              > 78 32 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017C970A0780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:53:14 (14524): wrapper (7.9.26016): starting
18:53:14 (14524): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
21:57:56 (14524): C:/Windows/system32/cmd.exe exited; CPU time 11236.750000
21:57:56 (14524): 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: 145670064 bytes.
Dumping objects ->
{3850043} normal block at 0x00000181DAE95760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850032} normal block at 0x00000181DAE95140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850021} normal block at 0x00000181DAE954C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850010} normal block at 0x00000181DAE955A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849999} normal block at 0x00000181DAE953E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849968} normal block at 0x00000181DCB73B60, 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) : {3849955} normal block at 0x00000181DAE8DCB0, 8 bytes long.
 Data: <  4&#219;    > 00 00 34 DB 81 01 00 00 
{3848640} normal block at 0x00000181DAE8DF80, 8 bytes long.
 Data: < U&#189;&#220;    > 90 55 BD DC 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000181DAE80E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000181DAE825E0, 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 0x00000181DAE95F20, 16 bytes long.
 Data: <&#200;k&#233;&#218;            > C8 6B E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000181DAE96010, 16 bytes long.
 Data: <&#160;k&#233;&#218;            > A0 6B E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000181DAE91830, 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 0x00000181DAE96600, 16 bytes long.
 Data: <xk&#233;&#218;            > 78 6B E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000181DAE95980, 16 bytes long.
 Data: <Pk&#233;&#218;            > 50 6B E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000181DAE965B0, 16 bytes long.
 Data: <(k&#233;&#218;            > 28 6B E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000181DAE96510, 16 bytes long.
 Data: < k&#233;&#218;            > 00 6B E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000181DAE95450, 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 0x00000181DAE95930, 16 bytes long.
 Data: <&#168;&#241;&#231;&#218;            > A8 F1 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000181DAE91530, 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 0x00000181DAE95ED0, 16 bytes long.
 Data: < &#241;&#231;&#218;            > 80 F1 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000181DAE96560, 16 bytes long.
 Data: <X&#241;&#231;&#218;            > 58 F1 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000181DAE95E80, 16 bytes long.
 Data: <0&#241;&#231;&#218;            > 30 F1 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000181DAE95E30, 16 bytes long.
 Data: < &#241;&#231;&#218;            > 08 F1 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000181DAE967E0, 16 bytes long.
 Data: <&#224;&#240;&#231;&#218;            > E0 F0 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000181DAE95C00, 16 bytes long.
 Data: <&#184;&#240;&#231;&#218;            > B8 F0 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000181DAE90C90, 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 0x00000181DAE95DE0, 16 bytes long.
 Data: < &#240;&#231;&#218;            > 90 F0 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000181DAE7F090, 320 bytes long.
 Data: <&#224;]&#233;&#218;      &#233;&#218;    > E0 5D E9 DA 81 01 00 00 90 0C E9 DA 81 01 00 00 
{274} normal block at 0x00000181DAE96790, 16 bytes long.
 Data: <&#224;j&#233;&#218;            > E0 6A E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000181DAE95B10, 16 bytes long.
 Data: <&#184;j&#233;&#218;            > B8 6A E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000181DAE90D50, 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 0x00000181DAE960B0, 16 bytes long.
 Data: < j&#233;&#218;            > 90 6A E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000181DAE90ED0, 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 0x00000181DAE96740, 16 bytes long.
 Data: <&#216;i&#233;&#218;            > D8 69 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000181DAE95CA0, 16 bytes long.
 Data: <&#176;i&#233;&#218;            > B0 69 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000181DAE96470, 16 bytes long.
 Data: < i&#233;&#218;            > 88 69 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000181DAE966F0, 16 bytes long.
 Data: <`i&#233;&#218;            > 60 69 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000181DAE95C50, 16 bytes long.
 Data: <8i&#233;&#218;            > 38 69 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000181DAE96830, 16 bytes long.
 Data: < i&#233;&#218;            > 10 69 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000181DAE95D90, 16 bytes long.
 Data: <0U&#233;&#218;            > 30 55 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000181DAE95530, 40 bytes long.
 Data: < ]&#233;&#218;    `;&#183;&#220;    > 90 5D E9 DA 81 01 00 00 60 3B B7 DC 81 01 00 00 
{260} normal block at 0x00000181DAE95D40, 16 bytes long.
 Data: <&#240;h&#233;&#218;            > F0 68 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000181DAE96420, 16 bytes long.
 Data: <&#200;h&#233;&#218;            > C8 68 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000181DAE90C30, 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 0x00000181DAE963D0, 16 bytes long.
 Data: <&#160;h&#233;&#218;            > A0 68 E9 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000181DAE968A0, 992 bytes long.
 Data: <&#208;c&#233;&#218;    0 &#233;&#218;    > D0 63 E9 DA 81 01 00 00 30 0C E9 DA 81 01 00 00 
{92} normal block at 0x00000181DAE913B0, 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 0x00000181DAE8DD50, 16 bytes long.
 Data: < &#198;&#231;&#218;            > 10 C6 E7 DA 81 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000181DAE7C610, 40 bytes long.
 Data: <P&#221;&#232;&#218;    &#176; &#233;&#218;    > 50 DD E8 DA 81 01 00 00 B0 13 E9 DA 81 01 00 00 
{69} normal block at 0x00000181DAE8D8A0, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000181DAE8D490, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000181DAE8DE90, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000181DAE8DB70, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000181DAE8DC10, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000181DAE8D1C0, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000181DAE8DBC0, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000181DAE8DC60, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000181DAE8D4E0, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000181DAE8D440, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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