Task 38583749

Name JNK1_A27_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND3058_0
Workunit 31547805
Created 14 Dec 2025, 15:16:16 UTC
Sent 14 Dec 2025, 15:16:21 UTC
Report deadline 19 Dec 2025, 15:16:21 UTC
Received 14 Dec 2025, 20:17:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 4 hours 6 min 31 sec
CPU time 4 hours 6 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.16 MB
Peak swap size 7.24 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:25:27 (20132): wrapper (7.9.26016): starting
07:25:27 (20132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
07:25:29 (20132): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:25:29 (20132): 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.
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
12:11:59 (20132): C:/Windows/system32/cmd.exe exited; CPU time 14791.703125
12:11:59 (20132): 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: 244691839 bytes.
Dumping objects ->
{3835662} normal block at 0x00000145C3DDEEB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835651} normal block at 0x00000145C21A57C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835640} normal block at 0x00000145C21A5830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835629} normal block at 0x00000145C21A5750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000145C21A56E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835587} normal block at 0x00000145C3E2AE90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x00000145C3E3F2D0, 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) : {3835573} normal block at 0x00000145C219DED0, 8 bytes long.
 Data: <   &#194;E   > 00 00 17 C2 45 01 00 00 
{3834747} normal block at 0x00000145C227E2E0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000145C219E1A0, 8 bytes long.
 Data: <&#240;&#232;'&#194;E   > F0 E8 27 C2 45 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000145C21911A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000145C21922D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000145C21A6020, 16 bytes long.
 Data: <&#200;v &#194;E           > C8 76 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000145C21A6980, 16 bytes long.
 Data: <&#160;v &#194;E           > A0 76 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000145C21A0A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000145C21A67F0, 16 bytes long.
 Data: <xv &#194;E           > 78 76 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000145C21A62A0, 16 bytes long.
 Data: <Pv &#194;E           > 50 76 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000145C21A67A0, 16 bytes long.
 Data: <(v &#194;E           > 28 76 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000145C21A6F70, 16 bytes long.
 Data: < v &#194;E           > 00 76 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000145C21A5BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000145C21A68E0, 16 bytes long.
 Data: <&#248;p &#194;E           > F8 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000145C219FD90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000145C21A6C50, 16 bytes long.
 Data: <&#208;p &#194;E           > D0 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000145C21A65C0, 16 bytes long.
 Data: <&#168;p &#194;E           > A8 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000145C21A6750, 16 bytes long.
 Data: < p &#194;E           > 80 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000145C21A6ED0, 16 bytes long.
 Data: <Xp &#194;E           > 58 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000145C21A66B0, 16 bytes long.
 Data: <0p &#194;E           > 30 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000145C21A6D40, 16 bytes long.
 Data: < p &#194;E           > 08 70 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000145C219FE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000145C21A61B0, 16 bytes long.
 Data: <&#224;o &#194;E           > E0 6F 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000145C21A6FE0, 320 bytes long.
 Data: <&#176;a &#194;E   P&#254; &#194;E   > B0 61 1A C2 45 01 00 00 50 FE 19 C2 45 01 00 00 
{277} normal block at 0x00000145C21A64D0, 16 bytes long.
 Data: <&#224;u &#194;E           > E0 75 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000145C21A6DE0, 16 bytes long.
 Data: <&#184;u &#194;E           > B8 75 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000145C21A0810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000145C21A6E80, 16 bytes long.
 Data: < u &#194;E           > 90 75 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000145C21A0B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000145C21A6520, 16 bytes long.
 Data: <&#216;t &#194;E           > D8 74 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000145C21A6160, 16 bytes long.
 Data: <&#176;t &#194;E           > B0 74 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000145C21A6CF0, 16 bytes long.
 Data: < t &#194;E           > 88 74 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000145C21A6660, 16 bytes long.
 Data: <`t &#194;E           > 60 74 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000145C21A6390, 16 bytes long.
 Data: <8t &#194;E           > 38 74 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000145C21A6BB0, 16 bytes long.
 Data: < t &#194;E           > 10 74 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000145C21A6AC0, 16 bytes long.
 Data: < U &#194;E           > 90 55 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000145C21A5590, 40 bytes long.
 Data: <&#192;j &#194;E    &#174;&#226;&#195;E   > C0 6A 1A C2 45 01 00 00 90 AE E2 C3 45 01 00 00 
{263} normal block at 0x00000145C21A6890, 16 bytes long.
 Data: <&#240;s &#194;E           > F0 73 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000145C21A6610, 16 bytes long.
 Data: <&#200;s &#194;E           > C8 73 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000145C21A05D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000145C21A6700, 16 bytes long.
 Data: <&#160;s &#194;E           > A0 73 1A C2 45 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000145C21A73A0, 992 bytes long.
 Data: < g &#194;E   &#208;  &#194;E   > 00 67 1A C2 45 01 00 00 D0 05 1A C2 45 01 00 00 
{95} normal block at 0x00000145C219FD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000145C219D980, 16 bytes long.
 Data: <&#176;  &#194;E           > B0 0D 19 C2 45 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000145C2190DB0, 40 bytes long.
 Data: < &#217; &#194;E   0&#253; &#194;E   > 80 D9 19 C2 45 01 00 00 30 FD 19 C2 45 01 00 00 
{72} normal block at 0x00000145C219E740, 16 bytes long.
 Data: < &#234; &#146;&#246;           > 80 EA 05 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000145C219E6F0, 16 bytes long.
 Data: <@&#233; &#146;&#246;           > 40 E9 05 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000145C219DD40, 16 bytes long.
 Data: <&#248;W &#146;&#246;           > F8 57 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000145C219DC00, 16 bytes long.
 Data: <&#216;W &#146;&#246;           > D8 57 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000145C219E6A0, 16 bytes long.
 Data: <P  &#146;&#246;           > 50 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000145C219E240, 16 bytes long.
 Data: <0  &#146;&#246;           > 30 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000145C219E060, 16 bytes long.
 Data: <&#224;  &#146;&#246;           > E0 02 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000145C219E600, 16 bytes long.
 Data: <   &#146;&#246;           > 10 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000145C219E8D0, 16 bytes long.
 Data: <p  &#146;&#246;           > 70 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000145C219DA20, 16 bytes long.
 Data: < &#192; &#146;&#246;           > 18 C0 00 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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