Task 38608308

Name	JNK1_A18_A21_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-5-6-RND2793_2
Workunit	31556128
Created	14 Apr 2026, 15:31:12 UTC
Sent	14 Apr 2026, 15:45:44 UTC
Report deadline	19 Apr 2026, 15:45:44 UTC
Received	15 Apr 2026, 15:06:03 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	641264
Run time	5 hours 17 min 5 sec
CPU time	4 hours 29 min 32 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	23,987.44 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	644.76 MB
Peak swap size	1.60 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:53:38 (1448): wrapper (7.9.26016): starting
21:53:38 (1448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
21:53:40 (1448): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:40 (1448): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835137} normal block at 0x000002CD672DC660, 8 bytes long.
 Data: <  *g    > 00 00 2A 67 CD 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000002CD672E2A20, 1080 bytes long.
 Data: <                > C8 05 00 00 CD CD CD CD F4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002CD672CF960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:47:53 (6572): wrapper (7.9.26016): starting
11:47:53 (6572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
17:04:57 (6572): C:/Windows/system32/cmd.exe exited; CPU time 16172.765625
17:04:57 (6572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 203696980 bytes.
Dumping objects ->
{1574} normal block at 0x000001B1363642F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001B136364910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x000001B136364520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1541} normal block at 0x000001B136364280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001B1363646E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1499} normal block at 0x000001B13634E7B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x000001B13634D150, 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) : {1485} normal block at 0x000001B136365160, 8 bytes long.
 Data: <  s6    > 00 00 73 36 B1 01 00 00 
{884} normal block at 0x000001B13634BF90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000001B136365D90, 8 bytes long.
 Data: <pb66    > 70 62 36 36 B1 01 00 00 
{294} normal block at 0x000001B136352390, 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 0x000001B136365200, 16 bytes long.
 Data: <xa66            > 78 61 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B136364FD0, 16 bytes long.
 Data: <Pa66            > 50 61 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B136360E20, 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 0x000001B136365110, 16 bytes long.
 Data: <(a66            > 28 61 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B136365390, 16 bytes long.
 Data: < a66            > 00 61 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B136365B60, 16 bytes long.
 Data: < `66            > D8 60 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B136365BB0, 16 bytes long.
 Data: < `66            > B0 60 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B1363644B0, 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 0x000001B1363650C0, 16 bytes long.
 Data: <( 46            > 28 F3 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B136361060, 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 0x000001B136364F30, 16 bytes long.
 Data: <  46            > 00 F3 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B136365DE0, 16 bytes long.
 Data: <  46            > D8 F2 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B1363657F0, 16 bytes long.
 Data: <  46            > B0 F2 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B136365660, 16 bytes long.
 Data: <  46            > 88 F2 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B136364EE0, 16 bytes long.
 Data: <` 46            > 60 F2 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B136365CF0, 16 bytes long.
 Data: <8 46            > 38 F2 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B136360AC0, 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 0x000001B1363659D0, 16 bytes long.
 Data: <  46            > 10 F2 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B13634F210, 320 bytes long.
 Data: < Y66      66    > D0 59 36 36 B1 01 00 00 C0 0A 36 36 B1 01 00 00 
{273} normal block at 0x000001B136365070, 16 bytes long.
 Data: < `66            > 90 60 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B136365750, 16 bytes long.
 Data: <h`66            > 68 60 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B136360A00, 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 0x000001B136365700, 16 bytes long.
 Data: <@`66            > 40 60 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B136360DC0, 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 0x000001B136365610, 16 bytes long.
 Data: < _66            > 88 5F 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B1363655C0, 16 bytes long.
 Data: <`_66            > 60 5F 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B1363654D0, 16 bytes long.
 Data: <8_66            > 38 5F 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B1363651B0, 16 bytes long.
 Data: < _66            > 10 5F 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B136365340, 16 bytes long.
 Data: < ^66            > E8 5E 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B1363656B0, 16 bytes long.
 Data: < ^66            > C0 5E 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B136364E90, 16 bytes long.
 Data: <0H66            > 30 48 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B136364830, 40 bytes long.
 Data: < N66      46    > 90 4E 36 36 B1 01 00 00 B0 E7 34 36 B1 01 00 00 
{259} normal block at 0x000001B136365840, 16 bytes long.
 Data: < ^66            > A0 5E 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B136365D40, 16 bytes long.
 Data: <x^66            > 78 5E 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B1363609A0, 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 0x000001B136365020, 16 bytes long.
 Data: <P^66            > 50 5E 36 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B136365E50, 992 bytes long.
 Data: < P66      66    > 20 50 36 36 B1 01 00 00 A0 09 36 36 B1 01 00 00 
{91} normal block at 0x000001B136360EE0, 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 0x000001B13635D100, 16 bytes long.
 Data: <p 46            > 70 E3 34 36 B1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B13634E370, 40 bytes long.
 Data: <  56      66    > 00 D1 35 36 B1 01 00 00 E0 0E 36 36 B1 01 00 00 
{68} normal block at 0x000001B13635D2E0, 16 bytes long.
 Data: <                > 80 EA 06 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B13635DA60, 16 bytes long.
 Data: <@               > 40 E9 06 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B13635CD90, 16 bytes long.
 Data: < W              > F8 57 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B13635D420, 16 bytes long.
 Data: < W              > D8 57 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B13635CCA0, 16 bytes long.
 Data: <P               > 50 04 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B13635CE80, 16 bytes long.
 Data: <0               > 30 04 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B13635CE30, 16 bytes long.
 Data: <                > E0 02 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B13635CED0, 16 bytes long.
 Data: <                > 10 04 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B13635CFC0, 16 bytes long.
 Data: <p               > 70 04 03 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B13635CC50, 16 bytes long.
 Data: <                > 18 C0 01 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>