Task 38583058

Name JNK1_A31_A38_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND3913_0
Workunit 31547262
Created 13 Dec 2025, 18:21:22 UTC
Sent 13 Dec 2025, 18:21:31 UTC
Report deadline 18 Dec 2025, 18:21:31 UTC
Received 18 Dec 2025, 1:36:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 472232
Run time 2 days 20 hours 11 min 25 sec
CPU time 2 days 19 hours 39 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,701.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.90 MB
Peak swap size 3.90 GB
Peak disk usage 4.02 GB

Stderr output

<core_client_version>7.16.5</core_client_version>
<![CDATA[
<stderr_txt>
12:25:11 (10068): wrapper (7.9.26016): starting
12:25:11 (10068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
12:25:13 (10068): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:25:13 (10068): 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
08:34:19 (10068): C:/Windows/system32/cmd.exe exited; CPU time 243559.500000
08:34:19 (10068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 3958375676 bytes.
Dumping objects ->
{3835279} normal block at 0x000001A2AD0014B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001A2AD001670, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001A2AD000F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000001A2AD000CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001A2AD001B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000001A2AD14C040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001A2AD1F3070, 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) : {3835190} normal block at 0x000001A2AB637410, 8 bytes long.
 Data: <   &#173;&#162;   > 00 00 01 AD A2 01 00 00 
{3834550} normal block at 0x000001A2AD1F27B0, 85 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 0x000001A2AB636DD0, 8 bytes long.
 Data: <` #&#173;&#162;   > 60 80 23 AD A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A2AB640C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2AB63D690, 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 0x000001A2AB642090, 16 bytes long.
 Data: < Bd&#171;&#162;           > 88 42 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2AB642220, 16 bytes long.
 Data: <`Bd&#171;&#162;           > 60 42 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2AB63C8D0, 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 0x000001A2AB642860, 16 bytes long.
 Data: <8Bd&#171;&#162;           > 38 42 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2AB642130, 16 bytes long.
 Data: < Bd&#171;&#162;           > 10 42 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2AB642040, 16 bytes long.
 Data: <&#232;Ad&#171;&#162;           > E8 41 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2AB6427C0, 16 bytes long.
 Data: <&#192;Ad&#171;&#162;           > C0 41 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2AB63DE00, 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 0x000001A2AB641FA0, 16 bytes long.
 Data: <x&#186;b&#171;&#162;           > 78 BA 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A2AB63C270, 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 0x000001A2AB6424A0, 16 bytes long.
 Data: <P&#186;b&#171;&#162;           > 50 BA 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2AB641BE0, 16 bytes long.
 Data: <(&#186;b&#171;&#162;           > 28 BA 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2AB641B90, 16 bytes long.
 Data: < &#186;b&#171;&#162;           > 00 BA 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A2AB642950, 16 bytes long.
 Data: <&#216;&#185;b&#171;&#162;           > D8 B9 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2AB641F50, 16 bytes long.
 Data: <&#176;&#185;b&#171;&#162;           > B0 B9 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2AB642720, 16 bytes long.
 Data: < &#185;b&#171;&#162;           > 88 B9 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2AB63BFD0, 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 0x000001A2AB642A40, 16 bytes long.
 Data: <`&#185;b&#171;&#162;           > 60 B9 62 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2AB62B960, 320 bytes long.
 Data: <@*d&#171;&#162;   &#208;&#191;c&#171;&#162;   > 40 2A 64 AB A2 01 00 00 D0 BF 63 AB A2 01 00 00 
{273} normal block at 0x000001A2AB642630, 16 bytes long.
 Data: <&#160;Ad&#171;&#162;           > A0 41 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2AB6424F0, 16 bytes long.
 Data: <xAd&#171;&#162;           > 78 41 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2AB63C6F0, 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 0x000001A2AB6428B0, 16 bytes long.
 Data: <PAd&#171;&#162;           > 50 41 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2AB63BDF0, 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 0x000001A2AB6425E0, 16 bytes long.
 Data: < @d&#171;&#162;           > 98 40 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2AB642AE0, 16 bytes long.
 Data: <p@d&#171;&#162;           > 70 40 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2AB642900, 16 bytes long.
 Data: <H@d&#171;&#162;           > 48 40 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2AB642590, 16 bytes long.
 Data: < @d&#171;&#162;           > 20 40 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2AB642450, 16 bytes long.
 Data: <&#248;?d&#171;&#162;           > F8 3F 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2AB6421D0, 16 bytes long.
 Data: <&#208;?d&#171;&#162;           > D0 3F 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2AB642770, 16 bytes long.
 Data: < &#225;c&#171;&#162;           > 80 E1 63 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2AB63E180, 40 bytes long.
 Data: <p'd&#171;&#162;   @&#192; &#173;&#162;   > 70 27 64 AB A2 01 00 00 40 C0 14 AD A2 01 00 00 
{259} normal block at 0x000001A2AB641F00, 16 bytes long.
 Data: <&#176;?d&#171;&#162;           > B0 3F 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A2AB6429F0, 16 bytes long.
 Data: < ?d&#171;&#162;           > 88 3F 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A2AB63C090, 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 0x000001A2AB641DC0, 16 bytes long.
 Data: <`?d&#171;&#162;           > 60 3F 64 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A2AB643F60, 992 bytes long.
 Data: <&#192; d&#171;&#162;    &#192;c&#171;&#162;   > C0 1D 64 AB A2 01 00 00 90 C0 63 AB A2 01 00 00 
{91} normal block at 0x000001A2AB63BA90, 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 0x000001A2AB636CE0, 16 bytes long.
 Data: <P&#223;c&#171;&#162;           > 50 DF 63 AB A2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A2AB63DF50, 40 bytes long.
 Data: <&#224;lc&#171;&#162;    &#186;c&#171;&#162;   > E0 6C 63 AB A2 01 00 00 90 BA 63 AB A2 01 00 00 
{68} normal block at 0x000001A2AB636C40, 16 bytes long.
 Data: < &#234;&#181;t&#246;           > 80 EA B5 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2AB636F60, 16 bytes long.
 Data: <@&#233;&#181;t&#246;           > 40 E9 B5 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2AB637780, 16 bytes long.
 Data: <&#248;W&#178;t&#246;           > F8 57 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2AB637460, 16 bytes long.
 Data: <&#216;W&#178;t&#246;           > D8 57 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2AB637280, 16 bytes long.
 Data: <P &#178;t&#246;           > 50 04 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2AB637AF0, 16 bytes long.
 Data: <0 &#178;t&#246;           > 30 04 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2AB636E70, 16 bytes long.
 Data: <&#224; &#178;t&#246;           > E0 02 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A2AB637730, 16 bytes long.
 Data: <  &#178;t&#246;           > 10 04 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A2AB637AA0, 16 bytes long.
 Data: <p &#178;t&#246;           > 70 04 B2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A2AB637370, 16 bytes long.
 Data: < &#192;&#176;t&#246;           > 18 C0 B0 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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