Task 38596630

Name JNK1_A02_A07_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-0-6-RND4153_0
Workunit 31552582
Created 8 Apr 2026, 7:30:51 UTC
Sent 8 Apr 2026, 7:30:55 UTC
Report deadline 13 Apr 2026, 7:30:55 UTC
Received 8 Apr 2026, 18:28:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 22 min 33 sec
CPU time 3 hours 7 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.55 MB
Peak swap size 13.02 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:05:22 (25284): wrapper (7.9.26016): starting
11:05:22 (25284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
11:05:23 (25284): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:05:23 (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\32\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\32\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
14:27:02 (25284): C:/Windows/system32/cmd.exe exited; CPU time 11244.875000
14:27:02 (25284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 267894429 bytes.
Dumping objects ->
{3835270} normal block at 0x000002944557AE80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000029445555720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000294455556B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000029445555CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000029445555C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000002944724E970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000294455ABFC0, 140 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) : {3835181} normal block at 0x000002944554EA20, 8 bytes long.
 Data: <  &#148;E&#148;   > 00 00 94 45 94 02 00 00 
{3834563} normal block at 0x00000294455ABEF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002944554DFD0, 8 bytes long.
 Data: <p&#233;bE&#148;   > 70 E9 62 45 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029445542BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000294455409E0, 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 0x0000029445556470, 16 bytes long.
 Data: <xrUE&#148;           > 78 72 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029445556010, 16 bytes long.
 Data: <PrUE&#148;           > 50 72 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029445552290, 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 0x00000294455566F0, 16 bytes long.
 Data: <(rUE&#148;           > 28 72 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000294455569C0, 16 bytes long.
 Data: < rUE&#148;           > 00 72 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000294455566A0, 16 bytes long.
 Data: <&#216;qUE&#148;           > D8 71 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029445555F20, 16 bytes long.
 Data: <&#176;qUE&#148;           > B0 71 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029445555B10, 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 0x00000294455561F0, 16 bytes long.
 Data: < &#182;SE&#148;           > 08 B6 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029445552050, 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 0x0000029445556830, 16 bytes long.
 Data: <&#224;&#181;SE&#148;           > E0 B5 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029445556B00, 16 bytes long.
 Data: <&#184;&#181;SE&#148;           > B8 B5 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029445556650, 16 bytes long.
 Data: < &#181;SE&#148;           > 90 B5 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029445555F70, 16 bytes long.
 Data: <h&#181;SE&#148;           > 68 B5 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029445556510, 16 bytes long.
 Data: <@&#181;SE&#148;           > 40 B5 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029445556A10, 16 bytes long.
 Data: < &#181;SE&#148;           > 18 B5 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029445551630, 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 0x0000029445556290, 16 bytes long.
 Data: <&#240;&#180;SE&#148;           > F0 B4 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002944553B4F0, 320 bytes long.
 Data: < bUE&#148;   0 UE&#148;   > 90 62 55 45 94 02 00 00 30 16 55 45 94 02 00 00 
{274} normal block at 0x0000029445556880, 16 bytes long.
 Data: < qUE&#148;           > 90 71 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029445556600, 16 bytes long.
 Data: <hqUE&#148;           > 68 71 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000294455517B0, 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 0x00000294455564C0, 16 bytes long.
 Data: <@qUE&#148;           > 40 71 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029445552230, 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 0x0000029445555ED0, 16 bytes long.
 Data: < pUE&#148;           > 88 70 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029445555E80, 16 bytes long.
 Data: <`pUE&#148;           > 60 70 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029445556560, 16 bytes long.
 Data: <8pUE&#148;           > 38 70 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029445556330, 16 bytes long.
 Data: < pUE&#148;           > 10 70 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029445556240, 16 bytes long.
 Data: <&#232;oUE&#148;           > E8 6F 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029445555E30, 16 bytes long.
 Data: <&#192;oUE&#148;           > C0 6F 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029445556060, 16 bytes long.
 Data: < XUE&#148;           > 00 58 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029445555800, 40 bytes long.
 Data: <``UE&#148;   p&#233;$G&#148;   > 60 60 55 45 94 02 00 00 70 E9 24 47 94 02 00 00 
{260} normal block at 0x0000029445556A60, 16 bytes long.
 Data: <&#160;oUE&#148;           > A0 6F 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029445555DE0, 16 bytes long.
 Data: <xoUE&#148;           > 78 6F 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000294455524D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000029445556920, 16 bytes long.
 Data: <PoUE&#148;           > 50 6F 55 45 94 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029445556F50, 992 bytes long.
 Data: < iUE&#148;   &#208;$UE&#148;   > 20 69 55 45 94 02 00 00 D0 24 55 45 94 02 00 00 
{92} normal block at 0x0000029445551930, 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 0x000002944554E340, 16 bytes long.
 Data: <&#192;&#199;SE&#148;           > C0 C7 53 45 94 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002944553C7C0, 40 bytes long.
 Data: <@&#227;TE&#148;   0 UE&#148;   > 40 E3 54 45 94 02 00 00 30 19 55 45 94 02 00 00 
{69} normal block at 0x000002944554E1B0, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002944554E3E0, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002944554E160, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002944554DE90, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002944554E9D0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002944554DF30, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002944554E2F0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002944554E6B0, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002944554E980, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002944554EA70, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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