Task 38609362

Name JNK1_A10_A07_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND5866_1
Workunit 31562443
Created 14 Apr 2026, 23:11:01 UTC
Sent 14 Apr 2026, 23:11:06 UTC
Report deadline 19 Apr 2026, 23:11:06 UTC
Received 15 Apr 2026, 16:57:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626541
Run time 12 hours 39 min 17 sec
CPU time 10 hours 6 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,467.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 622.20 MB
Peak swap size 3.71 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:13:11 (14328): wrapper (7.9.26016): starting
21:13:11 (14328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
21:13:13 (14328): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:13:13 (14328): 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\13\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\13\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
09:48:56 (14328): C:/Windows/system32/cmd.exe exited; CPU time 36417.609375
09:49:05 (14328): 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: 106051355 bytes.
Dumping objects ->
{3835225} normal block at 0x000001F0509049B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001F050904BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001F050904940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001F050904780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001F0509047F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001F0525D9CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001F05096A660, 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) : {3835136} normal block at 0x000001F0508FD8C0, 8 bytes long.
 Data: <  &#210;P&#240;   > 00 00 D2 50 F0 01 00 00 
{3834536} normal block at 0x000001F05096A3F0, 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 0x000001F0508FD460, 8 bytes long.
 Data: <p&#214;&#142;P&#240;   > 70 D6 8E 50 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F0508F0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F0508F2570, 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 0x000001F0509060D0, 16 bytes long.
 Data: <&#184;d P&#240;           > B8 64 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F050905AE0, 16 bytes long.
 Data: < d P&#240;           > 90 64 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F050900CA0, 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 0x000001F0509059A0, 16 bytes long.
 Data: <hd P&#240;           > 68 64 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F050905400, 16 bytes long.
 Data: <@d P&#240;           > 40 64 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F050905950, 16 bytes long.
 Data: < d P&#240;           > 18 64 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F050905D10, 16 bytes long.
 Data: <&#240;c P&#240;           > F0 63 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F0509045C0, 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 0x000001F050905360, 16 bytes long.
 Data: <&#168;  P&#240;           > A8 06 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F050900A00, 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 0x000001F050905720, 16 bytes long.
 Data: <   P&#240;           > 80 06 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F050905900, 16 bytes long.
 Data: <X  P&#240;           > 58 06 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F050905D60, 16 bytes long.
 Data: <0  P&#240;           > 30 06 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F050905CC0, 16 bytes long.
 Data: <   P&#240;           > 08 06 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F0509058B0, 16 bytes long.
 Data: <&#224;  P&#240;           > E0 05 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F050905450, 16 bytes long.
 Data: <&#184;  P&#240;           > B8 05 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F0509009A0, 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 0x000001F0509056D0, 16 bytes long.
 Data: <   P&#240;           > 90 05 8F 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F0508F0590, 320 bytes long.
 Data: <&#208;V P&#240;   &#160;	 P&#240;   > D0 56 90 50 F0 01 00 00 A0 09 90 50 F0 01 00 00 
{274} normal block at 0x000001F050905630, 16 bytes long.
 Data: <&#208;c P&#240;           > D0 63 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0509054A0, 16 bytes long.
 Data: <&#168;c P&#240;           > A8 63 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F050901120, 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 0x000001F050905E00, 16 bytes long.
 Data: < c P&#240;           > 80 63 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F050900B80, 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 0x000001F050905270, 16 bytes long.
 Data: <&#200;b P&#240;           > C8 62 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F0509053B0, 16 bytes long.
 Data: <&#160;b P&#240;           > A0 62 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F050905A90, 16 bytes long.
 Data: <xb P&#240;           > 78 62 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F050905A40, 16 bytes long.
 Data: <Pb P&#240;           > 50 62 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F0509054F0, 16 bytes long.
 Data: <(b P&#240;           > 28 62 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F050905F90, 16 bytes long.
 Data: < b P&#240;           > 00 62 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F050905680, 16 bytes long.
 Data: <&#192;L P&#240;           > C0 4C 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F050904CC0, 40 bytes long.
 Data: < V P&#240;   &#192;&#156;]R&#240;   > 80 56 90 50 F0 01 00 00 C0 9C 5D 52 F0 01 00 00 
{260} normal block at 0x000001F050905590, 16 bytes long.
 Data: <&#224;a P&#240;           > E0 61 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F050905860, 16 bytes long.
 Data: <&#184;a P&#240;           > B8 61 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F050901420, 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 0x000001F050905C70, 16 bytes long.
 Data: < a P&#240;           > 90 61 90 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F050906190, 992 bytes long.
 Data: <p\ P&#240;      P&#240;   > 70 5C 90 50 F0 01 00 00 20 14 90 50 F0 01 00 00 
{92} normal block at 0x000001F0509008E0, 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 0x000001F0508FDCD0, 16 bytes long.
 Data: <&#240;&#227;&#142;P&#240;           > F0 E3 8E 50 F0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F0508EE3F0, 40 bytes long.
 Data: <&#208;&#220; P&#240;   &#224;  P&#240;   > D0 DC 8F 50 F0 01 00 00 E0 08 90 50 F0 01 00 00 
{69} normal block at 0x000001F0508FD410, 16 bytes long.
 Data: < &#234; &#177;&#246;           > 80 EA 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F0508FD140, 16 bytes long.
 Data: <@&#233; &#177;&#246;           > 40 E9 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F0508FD2D0, 16 bytes long.
 Data: <&#248;W&#149;&#177;&#246;           > F8 57 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F0508FCEC0, 16 bytes long.
 Data: <&#216;W&#149;&#177;&#246;           > D8 57 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F0508FD820, 16 bytes long.
 Data: <P &#149;&#177;&#246;           > 50 04 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F0508FDAF0, 16 bytes long.
 Data: <0 &#149;&#177;&#246;           > 30 04 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F0508FDC80, 16 bytes long.
 Data: <&#224; &#149;&#177;&#246;           > E0 02 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F0508FCFB0, 16 bytes long.
 Data: <  &#149;&#177;&#246;           > 10 04 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F0508FD960, 16 bytes long.
 Data: <p &#149;&#177;&#246;           > 70 04 95 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F0508FD3C0, 16 bytes long.
 Data: < &#192;&#147;&#177;&#246;           > 18 C0 93 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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