Task 38582823

Name JNK1_A38_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND1379_0
Workunit 31547066
Created 13 Dec 2025, 12:33:06 UTC
Sent 13 Dec 2025, 12:33:17 UTC
Report deadline 18 Dec 2025, 12:33:17 UTC
Received 17 Dec 2025, 20:12:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593978
Run time 6 hours 0 min 50 sec
CPU time 6 hours 0 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,494.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.67 MB
Peak swap size 12.88 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:57:58 (25284): wrapper (7.9.26016): starting
00:57:58 (25284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
00:58:01 (25284): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:58:01 (25284): 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\35\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\35\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) : {3835219} normal block at 0x0000012CDE7784C0, 8 bytes long.
 Data: <  t ,   > 00 00 74 DE 2C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000012CE0469730, 1080 bytes long.
 Data: <p       X       > 70 0B 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000012CDE782AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:12:00 (21936): wrapper (7.9.26016): starting
01:12:00 (21936): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849902} normal block at 0x0000021EEA8E6610, 8 bytes long.
 Data: <        > 00 00 85 EA 1E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000021EEA957380, 1080 bytes long.
 Data: <`d              > 60 64 00 00 CD CD CD CD DC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021EEA8F1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:13:41 (19480): wrapper (7.9.26016): starting
03:13:41 (19480): 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\35\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
07:42:40 (19480): C:/Windows/system32/cmd.exe exited; CPU time 16420.265625
07:42:40 (19480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 250427890 bytes.
Dumping objects ->
{3849991} normal block at 0x000002336AE00DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849980} normal block at 0x000002336AE011E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849969} normal block at 0x000002336AE00AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849958} normal block at 0x000002336AE00920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849947} normal block at 0x000002336AE01170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849916} normal block at 0x000002336AEF72B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849905} normal block at 0x000002336AF0BD30, 85 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) : {3849902} normal block at 0x0000023369207970, 8 bytes long.
 Data: <   i3   > 00 00 1C 69 33 02 00 00 
{3849252} normal block at 0x000002336AF0C9B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848636} normal block at 0x0000023369207BF0, 8 bytes long.
 Data: <&#176;B&#248;j3   > B0 42 F8 6A 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023369213210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233691FB310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023369214660, 16 bytes long.
 Data: <&#184;T!i3           > B8 54 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000233692145C0, 16 bytes long.
 Data: < T!i3           > 90 54 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002336920DD80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023369214160, 16 bytes long.
 Data: <hT!i3           > 68 54 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023369214980, 16 bytes long.
 Data: <@T!i3           > 40 54 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023369214110, 16 bytes long.
 Data: < T!i3           > 18 54 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233692148E0, 16 bytes long.
 Data: <&#240;S!i3           > F0 53 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002336920DAE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000233692149D0, 16 bytes long.
 Data: <x\ i3           > 78 5C 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002336920E7A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000233692142A0, 16 bytes long.
 Data: <P\ i3           > 50 5C 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000233692140C0, 16 bytes long.
 Data: <(\ i3           > 28 5C 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023369214890, 16 bytes long.
 Data: < \ i3           > 00 5C 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023369214070, 16 bytes long.
 Data: <&#216;[ i3           > D8 5B 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023369214F20, 16 bytes long.
 Data: <&#176;[ i3           > B0 5B 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023369214840, 16 bytes long.
 Data: < [ i3           > 88 5B 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002336920E080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023369214430, 16 bytes long.
 Data: <`[ i3           > 60 5B 1F 69 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000233691F5B60, 320 bytes long.
 Data: <0D!i3    &#224; i3   > 30 44 21 69 33 02 00 00 80 E0 20 69 33 02 00 00 
{272} normal block at 0x00000233692141B0, 16 bytes long.
 Data: <&#208;S!i3           > D0 53 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023369214ED0, 16 bytes long.
 Data: <&#168;S!i3           > A8 53 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002336920E4A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023369214E80, 16 bytes long.
 Data: < S!i3           > 80 53 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002336920E3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023369214E30, 16 bytes long.
 Data: <&#200;R!i3           > C8 52 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023369214DE0, 16 bytes long.
 Data: <&#160;R!i3           > A0 52 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023369214D90, 16 bytes long.
 Data: <xR!i3           > 78 52 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023369214340, 16 bytes long.
 Data: <PR!i3           > 50 52 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023369214020, 16 bytes long.
 Data: <(R!i3           > 28 52 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023369214570, 16 bytes long.
 Data: < R!i3           > 00 52 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023369214520, 16 bytes long.
 Data: < &#214; i3           > 10 D6 20 69 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002336920D610, 40 bytes long.
 Data: < E!i3   &#176;r&#239;j3   > 20 45 21 69 33 02 00 00 B0 72 EF 6A 33 02 00 00 
{258} normal block at 0x0000023369214BB0, 16 bytes long.
 Data: <&#224;Q!i3           > E0 51 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023369214700, 16 bytes long.
 Data: <&#184;Q!i3           > B8 51 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002336920E020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000233692147A0, 16 bytes long.
 Data: < Q!i3           > 90 51 21 69 33 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023369215190, 992 bytes long.
 Data: <&#160;G!i3    &#224; i3   > A0 47 21 69 33 02 00 00 20 E0 20 69 33 02 00 00 
{90} normal block at 0x000002336920E5C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023369207650, 16 bytes long.
 Data: <p&#218; i3           > 70 DA 20 69 33 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002336920DA70, 40 bytes long.
 Data: <Pv i3   &#192;&#229; i3   > 50 76 20 69 33 02 00 00 C0 E5 20 69 33 02 00 00 
{67} normal block at 0x00000233692072E0, 16 bytes long.
 Data: < &#234;&#182;&#134;&#246;           > 80 EA B6 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023369208050, 16 bytes long.
 Data: <@&#233;&#182;&#134;&#246;           > 40 E9 B6 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023369207F60, 16 bytes long.
 Data: <&#248;W&#179;&#134;&#246;           > F8 57 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023369207290, 16 bytes long.
 Data: <&#216;W&#179;&#134;&#246;           > D8 57 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023369207E70, 16 bytes long.
 Data: <P &#179;&#134;&#246;           > 50 04 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000233692080F0, 16 bytes long.
 Data: <0 &#179;&#134;&#246;           > 30 04 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023369207470, 16 bytes long.
 Data: <&#224; &#179;&#134;&#246;           > E0 02 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023369207830, 16 bytes long.
 Data: <  &#179;&#134;&#246;           > 10 04 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023369207420, 16 bytes long.
 Data: <p &#179;&#134;&#246;           > 70 04 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023369207600, 16 bytes long.
 Data: < &#192;&#177;&#134;&#246;           > 18 C0 B1 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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