Task 38600026

Name JNK1_A10_A07_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND6297_0
Workunit 31554822
Created 8 Apr 2026, 23:21:46 UTC
Sent 8 Apr 2026, 23:21:56 UTC
Report deadline 13 Apr 2026, 23:21:56 UTC
Received 9 Apr 2026, 11:31:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 45 min 39 sec
CPU time 6 hours 11 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.09 MB
Peak swap size 12.91 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:45:01 (5052): wrapper (7.9.26016): starting
23:45:01 (5052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
23:45:02 (5052): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:45:02 (5052): 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
06:30:00 (5052): C:/Windows/system32/cmd.exe exited; CPU time 22303.343750
06:30:00 (5052): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 292434459 bytes.
Dumping objects ->
{3835568} normal block at 0x0000028E4B422A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000028E4B422AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000028E4B422F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000028E4B422D40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000028E4B422E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000028E4D1DA2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000028E4B40D6C0, 235 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) : {3835479} normal block at 0x0000028E4B41CFD0, 8 bytes long.
 Data: <  8K&#142;   > 00 00 38 4B 8E 02 00 00 
{3834703} normal block at 0x0000028E4B40D590, 235 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 0x0000028E4B41D0C0, 8 bytes long.
 Data: < &#199; M&#142;   > 00 C7 1E 4D 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028E4B4109E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028E4B412170, 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 0x0000028E4B424540, 16 bytes long.
 Data: < NBK&#142;           > 18 4E 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028E4B4237D0, 16 bytes long.
 Data: <&#240;MBK&#142;           > F0 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028E4B420D60, 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 0x0000028E4B423A50, 16 bytes long.
 Data: <&#200;MBK&#142;           > C8 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028E4B4244F0, 16 bytes long.
 Data: <&#160;MBK&#142;           > A0 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028E4B424400, 16 bytes long.
 Data: <xMBK&#142;           > 78 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028E4B423780, 16 bytes long.
 Data: <PMBK&#142;           > 50 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028E4B40BF10, 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 0x0000028E4B423730, 16 bytes long.
 Data: < &#240;@K&#142;           > 08 F0 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028E4B420700, 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 0x0000028E4B423AF0, 16 bytes long.
 Data: <&#224;&#239;@K&#142;           > E0 EF 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028E4B423CD0, 16 bytes long.
 Data: <&#184;&#239;@K&#142;           > B8 EF 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028E4B423C30, 16 bytes long.
 Data: < &#239;@K&#142;           > 90 EF 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028E4B424590, 16 bytes long.
 Data: <h&#239;@K&#142;           > 68 EF 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028E4B4244A0, 16 bytes long.
 Data: <@&#239;@K&#142;           > 40 EF 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028E4B424130, 16 bytes long.
 Data: < &#239;@K&#142;           > 18 EF 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028E4B420400, 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 0x0000028E4B424310, 16 bytes long.
 Data: <&#240;&#238;@K&#142;           > F0 EE 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028E4B40EEF0, 320 bytes long.
 Data: < CBK&#142;     BK&#142;   > 10 43 42 4B 8E 02 00 00 00 04 42 4B 8E 02 00 00 
{273} normal block at 0x0000028E4B423A00, 16 bytes long.
 Data: <0MBK&#142;           > 30 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028E4B423910, 16 bytes long.
 Data: < MBK&#142;           > 08 4D 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028E4B4208E0, 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 0x0000028E4B423C80, 16 bytes long.
 Data: <&#224;LBK&#142;           > E0 4C 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028E4B420580, 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 0x0000028E4B424630, 16 bytes long.
 Data: <(LBK&#142;           > 28 4C 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028E4B423960, 16 bytes long.
 Data: < LBK&#142;           > 00 4C 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028E4B423F50, 16 bytes long.
 Data: <&#216;KBK&#142;           > D8 4B 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028E4B423B40, 16 bytes long.
 Data: <&#176;KBK&#142;           > B0 4B 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028E4B423F00, 16 bytes long.
 Data: < KBK&#142;           > 88 4B 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028E4B4243B0, 16 bytes long.
 Data: <`KBK&#142;           > 60 4B 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028E4B423BE0, 16 bytes long.
 Data: <&#208; AK&#142;           > D0 00 41 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028E4B4100D0, 40 bytes long.
 Data: <&#224;;BK&#142;   &#192;&#162; M&#142;   > E0 3B 42 4B 8E 02 00 00 C0 A2 1D 4D 8E 02 00 00 
{259} normal block at 0x0000028E4B424360, 16 bytes long.
 Data: <@KBK&#142;           > 40 4B 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028E4B424180, 16 bytes long.
 Data: < KBK&#142;           > 18 4B 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028E4B4206A0, 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 0x0000028E4B423E10, 16 bytes long.
 Data: <&#240;JBK&#142;           > F0 4A 42 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028E4B424AF0, 992 bytes long.
 Data: < >BK&#142;   &#160; BK&#142;   > 10 3E 42 4B 8E 02 00 00 A0 06 42 4B 8E 02 00 00 
{91} normal block at 0x0000028E4B420520, 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 0x0000028E4B41CE90, 16 bytes long.
 Data: <&#208;&#208;@K&#142;           > D0 D0 40 4B 8E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028E4B40D0D0, 40 bytes long.
 Data: < &#206;AK&#142;     BK&#142;   > 90 CE 41 4B 8E 02 00 00 20 05 42 4B 8E 02 00 00 
{68} normal block at 0x0000028E4B41D200, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028E4B41D070, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028E4B41D2A0, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028E4B41D250, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028E4B41D1B0, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028E4B41CE40, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028E4B41DB10, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028E4B41D7F0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028E4B41D660, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028E4B41CF80, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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