Task 38583195

Name JNK1_A28_A14_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND4074_0
Workunit 31547367
Created 13 Dec 2025, 22:02:16 UTC
Sent 13 Dec 2025, 22:02:20 UTC
Report deadline 18 Dec 2025, 22:02:20 UTC
Received 14 Dec 2025, 23:49:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 6 hours 50 min 51 sec
CPU time 6 hours 50 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.58 MB
Peak swap size 12.93 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:08:16 (20008): wrapper (7.9.26016): starting
15:08:16 (20008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A14_0.pdb
QB_A28_A14_0.xml
QB_A28_A14_equil.pdb
QB_A28_A14.inpcrd
QB_A28_A14_input.yaml
QB_A28_A14_mdlambda.pdb
QB_A28_A14_min.pdb
QB_A28_A14_npt.pdb
QB_A28_A14_out_merged_nowater.pdb
QB_A28_A14.pdb
QB_A28_A14.prmtop
QB_A28_A14_sys.xml
QB_A28_A14_therm.pdb
run.bat
run.sh
15:08:19 (20008): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:08:19 (20008): 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 'D:\Boinc\slots\21\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 'D:\Boinc\slots\21\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
21:50:20 (20008): C:/Windows/system32/cmd.exe exited; CPU time 24651.125000
21:50:20 (20008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 380191151 bytes.
Dumping objects ->
{3835260} normal block at 0x000001F328BE4740, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835249} normal block at 0x000001F32A975CC0, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835238} normal block at 0x000001F32A976500, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835227} normal block at 0x000001F32A975F00, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835216} normal block at 0x000001F32A975BA0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835185} normal block at 0x000001F328BE45F0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835174} normal block at 0x000001F32A93DEE0, 102 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) : {3835171} normal block at 0x000001F328BDD630, 8 bytes long.
 Data: <  &#184;(&#243;   > 00 00 B8 28 F3 01 00 00 
{3834559} normal block at 0x000001F32A93EB40, 102 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 0x000001F328BDD860, 8 bytes long.
 Data: < &#212;&#188;(&#243;   > 80 D4 BC 28 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F328BD0980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F328BD1930, 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 0x000001F328BE6020, 16 bytes long.
 Data: < d&#190;(&#243;           > 08 64 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F328BE58A0, 16 bytes long.
 Data: <&#224;c&#190;(&#243;           > E0 63 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F328BE10B0, 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 0x000001F328BE5B20, 16 bytes long.
 Data: <&#184;c&#190;(&#243;           > B8 63 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F328BE54E0, 16 bytes long.
 Data: < c&#190;(&#243;           > 90 63 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F328BE5620, 16 bytes long.
 Data: <hc&#190;(&#243;           > 68 63 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F328BE5210, 16 bytes long.
 Data: <@c&#190;(&#243;           > 40 63 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F328BE4B30, 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 0x000001F328BE56C0, 16 bytes long.
 Data: <h&#235;&#188;(&#243;           > 68 EB BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F328BE1050, 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 0x000001F328BE5850, 16 bytes long.
 Data: <@&#235;&#188;(&#243;           > 40 EB BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F328BE5C60, 16 bytes long.
 Data: < &#235;&#188;(&#243;           > 18 EB BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F328BE5170, 16 bytes long.
 Data: <&#240;&#234;&#188;(&#243;           > F0 EA BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F328BE5F80, 16 bytes long.
 Data: <&#200;&#234;&#188;(&#243;           > C8 EA BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F328BE57B0, 16 bytes long.
 Data: <&#160;&#234;&#188;(&#243;           > A0 EA BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F328BE5940, 16 bytes long.
 Data: <x&#234;&#188;(&#243;           > 78 EA BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F328BE1170, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001F328BE5490, 16 bytes long.
 Data: <P&#234;&#188;(&#243;           > 50 EA BC 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F328BCEA50, 320 bytes long.
 Data: < T&#190;(&#243;   p &#190;(&#243;   > 90 54 BE 28 F3 01 00 00 70 11 BE 28 F3 01 00 00 
{274} normal block at 0x000001F328BE5350, 16 bytes long.
 Data: < c&#190;(&#243;           > 20 63 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F328BE55D0, 16 bytes long.
 Data: <&#248;b&#190;(&#243;           > F8 62 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F328BE0870, 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 0x000001F328BE5E40, 16 bytes long.
 Data: <&#208;b&#190;(&#243;           > D0 62 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F328BE1290, 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 0x000001F328BE5760, 16 bytes long.
 Data: < b&#190;(&#243;           > 18 62 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F328BE53F0, 16 bytes long.
 Data: <&#240;a&#190;(&#243;           > F0 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F328BE5710, 16 bytes long.
 Data: <&#200;a&#190;(&#243;           > C8 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F328BE5440, 16 bytes long.
 Data: <&#160;a&#190;(&#243;           > A0 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F328BE5DF0, 16 bytes long.
 Data: <xa&#190;(&#243;           > 78 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F328BE6070, 16 bytes long.
 Data: <Pa&#190;(&#243;           > 50 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F328BE5670, 16 bytes long.
 Data: < H&#190;(&#243;           > 20 48 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F328BE4820, 40 bytes long.
 Data: <pV&#190;(&#243;   &#240;E&#190;(&#243;   > 70 56 BE 28 F3 01 00 00 F0 45 BE 28 F3 01 00 00 
{260} normal block at 0x000001F328BE5F30, 16 bytes long.
 Data: <0a&#190;(&#243;           > 30 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F328BE5A80, 16 bytes long.
 Data: < a&#190;(&#243;           > 08 61 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F328BE0A50, 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 0x000001F328BE5AD0, 16 bytes long.
 Data: <&#224;`&#190;(&#243;           > E0 60 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F328BE60E0, 992 bytes long.
 Data: <&#208;Z&#190;(&#243;   P &#190;(&#243;   > D0 5A BE 28 F3 01 00 00 50 0A BE 28 F3 01 00 00 
{92} normal block at 0x000001F328BE13B0, 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 0x000001F328BDD090, 16 bytes long.
 Data: <@ &#190;(&#243;           > 40 04 BE 28 F3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F328BE0440, 40 bytes long.
 Data: < &#208;&#189;(&#243;   &#176; &#190;(&#243;   > 90 D0 BD 28 F3 01 00 00 B0 13 BE 28 F3 01 00 00 
{69} normal block at 0x000001F328BDD4F0, 16 bytes long.
 Data: < &#234;&#248;&#148;&#246;           > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F328BDD950, 16 bytes long.
 Data: <@&#233;&#248;&#148;&#246;           > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F328BDDAE0, 16 bytes long.
 Data: <&#248;W&#245;&#148;&#246;           > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F328BDD3B0, 16 bytes long.
 Data: <&#216;W&#245;&#148;&#246;           > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F328BDCDC0, 16 bytes long.
 Data: <P &#245;&#148;&#246;           > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F328BDD900, 16 bytes long.
 Data: <0 &#245;&#148;&#246;           > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F328BDD7C0, 16 bytes long.
 Data: <&#224; &#245;&#148;&#246;           > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F328BDD180, 16 bytes long.
 Data: <  &#245;&#148;&#246;           > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F328BDD4A0, 16 bytes long.
 Data: <p &#245;&#148;&#246;           > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F328BDD770, 16 bytes long.
 Data: < &#192;&#243;&#148;&#246;           > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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