Task 38582293

Name JNK1_A20_A05_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND2450_0
Workunit 31546624
Created 13 Dec 2025, 1:01:51 UTC
Sent 13 Dec 2025, 1:01:56 UTC
Report deadline 18 Dec 2025, 1:01:56 UTC
Received 13 Dec 2025, 13:50:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 12 hours 39 min 5 sec
CPU time 12 hours 12 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,387.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.75 MB
Peak swap size 5.25 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:07:21 (6476): wrapper (7.9.26016): starting
02:07:21 (6476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
02:07:24 (6476): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:07:24 (6476): 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\3\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\3\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
14:44:38 (6476): C:/Windows/system32/cmd.exe exited; CPU time 43932.828125
14:44:38 (6476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 674851902 bytes.
Dumping objects ->
{3835278} normal block at 0x000001FEF10D0AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001FEF10D08B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001FEF10D0B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001FEF10D0FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001FEF10D15D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001FEF11FB840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001FEF11FC370, 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) : {3835189} normal block at 0x000001FEEF577480, 8 bytes long.
 Data: <   &#241;&#254;   > 00 00 0E F1 FE 01 00 00 
{3834561} normal block at 0x000001FEF11FCAF0, 85 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 0x000001FEEF577200, 8 bytes long.
 Data: <`q &#241;&#254;   > 60 71 19 F1 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001FEEF581330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEEF56B0A0, 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 0x000001FEEF582410, 16 bytes long.
 Data: <h9X&#239;&#254;           > 68 39 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEEF582A50, 16 bytes long.
 Data: <@9X&#239;&#254;           > 40 39 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEEF57D3A0, 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 0x000001FEEF582320, 16 bytes long.
 Data: < 9X&#239;&#254;           > 18 39 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEEF582730, 16 bytes long.
 Data: <&#240;8X&#239;&#254;           > F0 38 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FEEF5822D0, 16 bytes long.
 Data: <&#200;8X&#239;&#254;           > C8 38 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FEEF582910, 16 bytes long.
 Data: <&#160;8X&#239;&#254;           > A0 38 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEEF57B930, 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 0x000001FEEF5828C0, 16 bytes long.
 Data: <&#168;&#200;W&#239;&#254;           > A8 C8 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEEF57CBC0, 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 0x000001FEEF5830E0, 16 bytes long.
 Data: < &#200;W&#239;&#254;           > 80 C8 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEEF583040, 16 bytes long.
 Data: <X&#200;W&#239;&#254;           > 58 C8 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEEF582550, 16 bytes long.
 Data: <0&#200;W&#239;&#254;           > 30 C8 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEEF582870, 16 bytes long.
 Data: < &#200;W&#239;&#254;           > 08 C8 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FEEF5823C0, 16 bytes long.
 Data: <&#224;&#199;W&#239;&#254;           > E0 C7 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEEF583180, 16 bytes long.
 Data: <&#184;&#199;W&#239;&#254;           > B8 C7 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FEEF57CE60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x000001FEEF582B90, 16 bytes long.
 Data: < &#199;W&#239;&#254;           > 90 C7 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEEF57C790, 320 bytes long.
 Data: < +X&#239;&#254;   `&#206;W&#239;&#254;   > 90 2B 58 EF FE 01 00 00 60 CE 57 EF FE 01 00 00 
{271} normal block at 0x000001FEEF5831D0, 16 bytes long.
 Data: < 8X&#239;&#254;           > 80 38 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEEF582C30, 16 bytes long.
 Data: <X8X&#239;&#254;           > 58 38 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FEEF57CFE0, 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 0x000001FEEF582EB0, 16 bytes long.
 Data: <08X&#239;&#254;           > 30 38 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEEF57CB00, 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 0x000001FEEF583090, 16 bytes long.
 Data: <x7X&#239;&#254;           > 78 37 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEEF582DC0, 16 bytes long.
 Data: <P7X&#239;&#254;           > 50 37 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEEF582820, 16 bytes long.
 Data: <(7X&#239;&#254;           > 28 37 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FEEF5827D0, 16 bytes long.
 Data: < 7X&#239;&#254;           > 00 37 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FEEF582A00, 16 bytes long.
 Data: <&#216;6X&#239;&#254;           > D8 36 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEEF582E10, 16 bytes long.
 Data: <&#176;6X&#239;&#254;           > B0 36 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FEEF5826E0, 16 bytes long.
 Data: < &#179;W&#239;&#254;           > 10 B3 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEEF57B310, 40 bytes long.
 Data: <&#224;&X&#239;&#254;   @&#184; &#241;&#254;   > E0 26 58 EF FE 01 00 00 40 B8 1F F1 FE 01 00 00 
{257} normal block at 0x000001FEEF582B40, 16 bytes long.
 Data: < 6X&#239;&#254;           > 90 36 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FEEF582500, 16 bytes long.
 Data: <h6X&#239;&#254;           > 68 36 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FEEF57D760, 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 0x000001FEEF582280, 16 bytes long.
 Data: <@6X&#239;&#254;           > 40 36 58 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FEEF583640, 992 bytes long.
 Data: < "X&#239;&#254;   `&#215;W&#239;&#254;   > 80 22 58 EF FE 01 00 00 60 D7 57 EF FE 01 00 00 
{89} normal block at 0x000001FEEF57D040, 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 0x000001FEEF576850, 16 bytes long.
 Data: <&#240;&#179;W&#239;&#254;           > F0 B3 57 EF FE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001FEEF57B3F0, 40 bytes long.
 Data: <PhW&#239;&#254;   @&#208;W&#239;&#254;   > 50 68 57 EF FE 01 00 00 40 D0 57 EF FE 01 00 00 
{66} normal block at 0x000001FEEF576800, 16 bytes long.
 Data: < &#234;&#184;&#209;&#246;           > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEEF576DA0, 16 bytes long.
 Data: <@&#233;&#184;&#209;&#246;           > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEEF576D50, 16 bytes long.
 Data: <&#248;W&#181;&#209;&#246;           > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEEF576D00, 16 bytes long.
 Data: <&#216;W&#181;&#209;&#246;           > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEEF5773E0, 16 bytes long.
 Data: <P &#181;&#209;&#246;           > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FEEF576580, 16 bytes long.
 Data: <0 &#181;&#209;&#246;           > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FEEF5766C0, 16 bytes long.
 Data: <&#224; &#181;&#209;&#246;           > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FEEF576C60, 16 bytes long.
 Data: <  &#181;&#209;&#246;           > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FEEF5768A0, 16 bytes long.
 Data: <p &#181;&#209;&#246;           > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FEEF576C10, 16 bytes long.
 Data: < &#192;&#179;&#209;&#246;           > 18 C0 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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