Task 38584569

Name JNK1_A28_A21_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND6850_0
Workunit 31548122
Created 17 Dec 2025, 18:35:48 UTC
Sent 17 Dec 2025, 18:35:50 UTC
Report deadline 22 Dec 2025, 18:35:50 UTC
Received 18 Dec 2025, 3:29:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 5 hours 39 min 5 sec
CPU time 5 hours 39 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.11 MB
Peak swap size 6.71 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:45:37 (14872): wrapper (7.9.26016): starting
14:45:37 (14872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A21_0.pdb
QB_A28_A21_0.xml
QB_A28_A21_equil.pdb
QB_A28_A21.inpcrd
QB_A28_A21_input.yaml
QB_A28_A21_mdlambda.pdb
QB_A28_A21_min.pdb
QB_A28_A21_npt.pdb
QB_A28_A21_out_merged_nowater.pdb
QB_A28_A21.pdb
QB_A28_A21.prmtop
QB_A28_A21_sys.xml
QB_A28_A21_therm.pdb
run.bat
run.sh
14:45:38 (14872): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:45:38 (14872): 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
20:22:26 (14872): C:/Windows/system32/cmd.exe exited; CPU time 20345.187500
20:22:26 (14872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 298969179 bytes.
Dumping objects ->
{3835216} normal block at 0x000002C1A6CE3F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002C1A6CE42E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002C1A6CE4430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x000002C1A6CE43C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002C1A6CE4350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x000002C1A6D8B2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x000002C1A6DECFB0, 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) : {3835127} normal block at 0x000002C1A5276DC0, 8 bytes long.
 Data: <  &#183;&#166;&#193;   > 00 00 B7 A6 C1 02 00 00 
{3834529} normal block at 0x000002C1A6DED060, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002C1A5276410, 8 bytes long.
 Data: <@z&#226;&#166;&#193;   > 40 7A E2 A6 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C1A527FED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C1A526BB10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002C1A5281640, 16 bytes long.
 Data: < 5(&#165;&#193;           > 18 35 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C1A5281AA0, 16 bytes long.
 Data: <&#240;4(&#165;&#193;           > F0 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C1A527CA00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002C1A52810A0, 16 bytes long.
 Data: <&#200;4(&#165;&#193;           > C8 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C1A5280F60, 16 bytes long.
 Data: <&#160;4(&#165;&#193;           > A0 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C1A5281B90, 16 bytes long.
 Data: <x4(&#165;&#193;           > 78 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C1A5281780, 16 bytes long.
 Data: <P4(&#165;&#193;           > 50 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C1A527AF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002C1A52815F0, 16 bytes long.
 Data: <&#232;[&&#165;&#193;           > E8 5B 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C1A527CAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002C1A5281CD0, 16 bytes long.
 Data: <&#192;[&&#165;&#193;           > C0 5B 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C1A52815A0, 16 bytes long.
 Data: < [&&#165;&#193;           > 98 5B 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C1A5281550, 16 bytes long.
 Data: <p[&&#165;&#193;           > 70 5B 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C1A52817D0, 16 bytes long.
 Data: <H[&&#165;&#193;           > 48 5B 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C1A5281410, 16 bytes long.
 Data: < [&&#165;&#193;           > 20 5B 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C1A5281500, 16 bytes long.
 Data: <&#248;Z&&#165;&#193;           > F8 5A 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C1A527CE20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002C1A5281C80, 16 bytes long.
 Data: <&#208;Z&&#165;&#193;           > D0 5A 26 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C1A5265AD0, 320 bytes long.
 Data: <  (&#165;&#193;    &#206;'&#165;&#193;   > 80 1C 28 A5 C1 02 00 00 20 CE 27 A5 C1 02 00 00 
{271} normal block at 0x000002C1A5281730, 16 bytes long.
 Data: <04(&#165;&#193;           > 30 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C1A5280FB0, 16 bytes long.
 Data: < 4(&#165;&#193;           > 08 34 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C1A527D120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002C1A52813C0, 16 bytes long.
 Data: <&#224;3(&#165;&#193;           > E0 33 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C1A527C940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002C1A52814B0, 16 bytes long.
 Data: <(3(&#165;&#193;           > 28 33 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C1A5281370, 16 bytes long.
 Data: < 3(&#165;&#193;           > 00 33 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C1A52812D0, 16 bytes long.
 Data: <&#216;2(&#165;&#193;           > D8 32 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C1A5281280, 16 bytes long.
 Data: <&#176;2(&#165;&#193;           > B0 32 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C1A5281820, 16 bytes long.
 Data: < 2(&#165;&#193;           > 88 32 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C1A52811E0, 16 bytes long.
 Data: <`2(&#165;&#193;           > 60 32 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C1A5281320, 16 bytes long.
 Data: < &#181;'&#165;&#193;           > 90 B5 27 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C1A527B590, 40 bytes long.
 Data: <  (&#165;&#193;   &#192;&#178;&#216;&#166;&#193;   > 20 13 28 A5 C1 02 00 00 C0 B2 D8 A6 C1 02 00 00 
{257} normal block at 0x000002C1A5280F10, 16 bytes long.
 Data: <@2(&#165;&#193;           > 40 32 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C1A52810F0, 16 bytes long.
 Data: < 2(&#165;&#193;           > 18 32 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C1A527CBE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002C1A5281230, 16 bytes long.
 Data: <&#240;1(&#165;&#193;           > F0 31 28 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C1A52831F0, 992 bytes long.
 Data: <0 (&#165;&#193;   &#224;&#203;'&#165;&#193;   > 30 12 28 A5 C1 02 00 00 E0 CB 27 A5 C1 02 00 00 
{89} normal block at 0x000002C1A527CB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002C1A5276B90, 16 bytes long.
 Data: <`&#179;'&#165;&#193;           > 60 B3 27 A5 C1 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002C1A527B360, 40 bytes long.
 Data: < k'&#165;&#193;    &#203;'&#165;&#193;   > 90 6B 27 A5 C1 02 00 00 80 CB 27 A5 C1 02 00 00 
{66} normal block at 0x000002C1A5276BE0, 16 bytes long.
 Data: < &#234;0[&#247;           > 80 EA 30 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C1A52765F0, 16 bytes long.
 Data: <@&#233;0[&#247;           > 40 E9 30 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C1A52768C0, 16 bytes long.
 Data: <&#248;W-[&#247;           > F8 57 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C1A5276870, 16 bytes long.
 Data: <&#216;W-[&#247;           > D8 57 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C1A5276460, 16 bytes long.
 Data: <P -[&#247;           > 50 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C1A5276320, 16 bytes long.
 Data: <0 -[&#247;           > 30 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C1A5276A50, 16 bytes long.
 Data: <&#224; -[&#247;           > E0 02 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C1A5276690, 16 bytes long.
 Data: <  -[&#247;           > 10 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C1A5276730, 16 bytes long.
 Data: <p -[&#247;           > 70 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C1A5276B40, 16 bytes long.
 Data: < &#192;+[&#247;           > 18 C0 2B 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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