Task 38599444

Name JNK1_A14_A16_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND1088_2
Workunit 31553912
Created 8 Apr 2026, 17:54:46 UTC
Sent 8 Apr 2026, 17:54:52 UTC
Report deadline 13 Apr 2026, 17:54:52 UTC
Received 9 Apr 2026, 1:59:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 8 hours 2 min 18 sec
CPU time 7 hours 55 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,947.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 652.60 MB
Peak swap size 13.03 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:56:13 (184376): wrapper (7.9.26016): starting
13:56:13 (184376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
13:56:14 (184376): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:56:14 (184376): 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\45\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\45\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
21:57:26 (184376): C:/Windows/system32/cmd.exe exited; CPU time 28506.156250
21:57:26 (184376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 689553157 bytes.
Dumping objects ->
{3835226} normal block at 0x0000021BF85147B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000021BF8514740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000021BF85146D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000021BF8514D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000021BF8514CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x0000021BFA296D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000021BFA1C09D0, 160 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) : {3835137} normal block at 0x0000021BF850D500, 8 bytes long.
 Data: <  I&#248;    > 00 00 49 F8 1B 02 00 00 
{3834540} normal block at 0x0000021BFA1C0F10, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000021BF850D7D0, 8 bytes long.
 Data: <07/&#250;    > 30 37 2F FA 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021BF8500F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021BF8502130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000021BF8515880, 16 bytes long.
 Data: <&#200;eQ&#248;            > C8 65 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021BF8516140, 16 bytes long.
 Data: <&#160;eQ&#248;            > A0 65 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021BF8511450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000021BF8515B00, 16 bytes long.
 Data: <xeQ&#248;            > 78 65 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BF85156A0, 16 bytes long.
 Data: <PeQ&#248;            > 50 65 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BF8515B50, 16 bytes long.
 Data: <(eQ&#248;            > 28 65 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BF8515600, 16 bytes long.
 Data: < eQ&#248;            > 00 65 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021BF8514AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000021BF8515AB0, 16 bytes long.
 Data: <X P&#248;            > 58 06 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021BF8511330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000021BF8516050, 16 bytes long.
 Data: <0 P&#248;            > 30 06 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BF8516000, 16 bytes long.
 Data: <  P&#248;            > 08 06 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BF8515CE0, 16 bytes long.
 Data: <&#224; P&#248;            > E0 05 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BF8515A60, 16 bytes long.
 Data: <&#184; P&#248;            > B8 05 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021BF8515510, 16 bytes long.
 Data: <  P&#248;            > 90 05 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021BF85155B0, 16 bytes long.
 Data: <h P&#248;            > 68 05 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021BF85106D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000021BF85157E0, 16 bytes long.
 Data: <@ P&#248;            > 40 05 50 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BF8500540, 320 bytes long.
 Data: <&#224;WQ&#248;    &#208; Q&#248;    > E0 57 51 F8 1B 02 00 00 D0 06 51 F8 1B 02 00 00 
{273} normal block at 0x0000021BF8515790, 16 bytes long.
 Data: <&#224;dQ&#248;            > E0 64 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BF8515A10, 16 bytes long.
 Data: <&#184;dQ&#248;            > B8 64 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021BF8511150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000021BF8515EC0, 16 bytes long.
 Data: < dQ&#248;            > 90 64 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BF8510DF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000021BF85154C0, 16 bytes long.
 Data: <&#216;cQ&#248;            > D8 63 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BF8515970, 16 bytes long.
 Data: <&#176;cQ&#248;            > B0 63 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BF85159C0, 16 bytes long.
 Data: < cQ&#248;            > 88 63 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021BF8515FB0, 16 bytes long.
 Data: <`cQ&#248;            > 60 63 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BF8515420, 16 bytes long.
 Data: <8cQ&#248;            > 38 63 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021BF85158D0, 16 bytes long.
 Data: < cQ&#248;            > 10 63 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BF8516230, 16 bytes long.
 Data: <pIQ&#248;            > 70 49 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021BF8514970, 40 bytes long.
 Data: <0bQ&#248;     m)&#250;    > 30 62 51 F8 1B 02 00 00 00 6D 29 FA 1B 02 00 00 
{259} normal block at 0x0000021BF8515650, 16 bytes long.
 Data: <&#240;bQ&#248;            > F0 62 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021BF8515C90, 16 bytes long.
 Data: <&#200;bQ&#248;            > C8 62 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021BF8510EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000021BF8515C40, 16 bytes long.
 Data: <&#160;bQ&#248;            > A0 62 51 F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021BF85162A0, 992 bytes long.
 Data: <@\Q&#248;    &#176; Q&#248;    > 40 5C 51 F8 1B 02 00 00 B0 0E 51 F8 1B 02 00 00 
{91} normal block at 0x0000021BF8511390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000021BF850D140, 16 bytes long.
 Data: < &#197;O&#248;            > 20 C5 4F F8 1B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021BF84FC520, 40 bytes long.
 Data: <@&#209;P&#248;      Q&#248;    > 40 D1 50 F8 1B 02 00 00 90 13 51 F8 1B 02 00 00 
{68} normal block at 0x0000021BF850D6E0, 16 bytes long.
 Data: < &#234;%&#163;&#247;           > 80 EA 25 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BF850D370, 16 bytes long.
 Data: <@&#233;%&#163;&#247;           > 40 E9 25 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BF850CF60, 16 bytes long.
 Data: <&#248;W"&#163;&#247;           > F8 57 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021BF850D690, 16 bytes long.
 Data: <&#216;W"&#163;&#247;           > D8 57 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021BF850DA00, 16 bytes long.
 Data: <P "&#163;&#247;           > 50 04 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021BF850DDC0, 16 bytes long.
 Data: <0 "&#163;&#247;           > 30 04 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021BF850D910, 16 bytes long.
 Data: <&#224; "&#163;&#247;           > E0 02 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021BF850DA50, 16 bytes long.
 Data: <  "&#163;&#247;           > 10 04 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021BF850D280, 16 bytes long.
 Data: <p "&#163;&#247;           > 70 04 22 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021BF850D780, 16 bytes long.
 Data: < &#192; &#163;&#247;           > 18 C0 20 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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