Task 38610408
| Name | JNK1_A18_A21_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND7437_0 |
| Workunit | 31563316 |
| Created | 15 Apr 2026, 9:40:36 UTC |
| Sent | 15 Apr 2026, 9:40:47 UTC |
| Report deadline | 20 Apr 2026, 9:40:47 UTC |
| Received | 18 Apr 2026, 13:08:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594224 |
| Run time | 12 hours 43 min 22 sec |
| CPU time | 12 hours 11 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,879.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 613.24 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:15:23 (6892): wrapper (7.9.26016): starting
07:15:23 (6892): 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
07:15:26 (6892): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:26 (6892): 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) : {3835102} normal block at 0x00000265EFA554F0, 8 bytes long.
Data: < 1 e > 00 00 31 F1 65 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x00000265F150FD00, 1080 bytes long.
Data: <x > 78 0F 00 00 CD CD CD CD E0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000265EFA608B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:55:52 (2640): wrapper (7.9.26016): starting
11:55:52 (2640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
15:06:58 (2640): C:/Windows/system32/cmd.exe exited; CPU time 10986.203125
15:06:58 (2640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 114478942 bytes.
Dumping objects ->
{1541} normal block at 0x0000015C45B1A300, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x0000015C45B1A0D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x0000015C45B1A370, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x0000015C45B1A060, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x0000015C45B1A220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x0000015C45B06160, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000015C45B23260, 8 bytes long.
Data: < E\ > 00 00 AE 45 5C 01 00 00
{300} normal block at 0x0000015C45B22BD0, 8 bytes long.
Data: <0= E\ > 30 3D B2 45 5C 01 00 00
{291} normal block at 0x0000015C45B05A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000015C45B22C20, 16 bytes long.
Data: <8< E\ > 38 3C B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000015C45B23210, 16 bytes long.
Data: < < E\ > 10 3C B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000015C45B1C790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000015C45B237B0, 16 bytes long.
Data: < ; E\ > E8 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000015C45B23300, 16 bytes long.
Data: < ; E\ > C0 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015C45B229A0, 16 bytes long.
Data: < ; E\ > 98 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000015C45B236C0, 16 bytes long.
Data: <p; E\ > 70 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015C45B19EA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000015C45B22D10, 16 bytes long.
Data: < Y E\ > E8 59 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000015C45B1C430, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000015C45B23580, 16 bytes long.
Data: < Y E\ > C0 59 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015C45B23760, 16 bytes long.
Data: < Y E\ > 98 59 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000015C45B22B30, 16 bytes long.
Data: <pY E\ > 70 59 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015C45B22F40, 16 bytes long.
Data: <HY E\ > 48 59 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015C45B23350, 16 bytes long.
Data: < Y E\ > 20 59 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000015C45B22AE0, 16 bytes long.
Data: < X E\ > F8 58 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000015C45B1C910, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000015C45B22950, 16 bytes long.
Data: < X E\ > D0 58 B0 45 5C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000015C45B058D0, 320 bytes long.
Data: <P) E\ E\ > 50 29 B2 45 5C 01 00 00 10 C9 B1 45 5C 01 00 00
{270} normal block at 0x0000015C45B23710, 16 bytes long.
Data: <P; E\ > 50 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000015C45B22EA0, 16 bytes long.
Data: <(; E\ > 28 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015C45B1C670, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000015C45B22A90, 16 bytes long.
Data: < ; E\ > 00 3B B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015C45B1C5B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000015C45B234E0, 16 bytes long.
Data: <H: E\ > 48 3A B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015C45B23490, 16 bytes long.
Data: < : E\ > 20 3A B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000015C45B22FE0, 16 bytes long.
Data: < 9 E\ > F8 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015C45B232B0, 16 bytes long.
Data: < 9 E\ > D0 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000015C45B235D0, 16 bytes long.
Data: < 9 E\ > A8 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000015C45B230D0, 16 bytes long.
Data: < 9 E\ > 80 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000015C45B233F0, 16 bytes long.
Data: < E\ > B0 A1 B1 45 5C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000015C45B1A1B0, 40 bytes long.
Data: < 3 E\ `a E\ > F0 33 B2 45 5C 01 00 00 60 61 B0 45 5C 01 00 00
{256} normal block at 0x0000015C45B22CC0, 16 bytes long.
Data: <`9 E\ > 60 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000015C45B22B80, 16 bytes long.
Data: <89 E\ > 38 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000015C45B1CF10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000015C45B23170, 16 bytes long.
Data: < 9 E\ > 10 39 B2 45 5C 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000015C45B23910, 992 bytes long.
Data: <p1 E\ E\ > 70 31 B2 45 5C 01 00 00 10 CF B1 45 5C 01 00 00
{88} normal block at 0x0000015C45B1C610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000015C45B15F90, 16 bytes long.
Data: <@ E\ > 40 A1 B1 45 5C 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000015C45B1A140, 40 bytes long.
Data: < _ E\ E\ > 90 5F B1 45 5C 01 00 00 10 C6 B1 45 5C 01 00 00
{65} normal block at 0x0000015C45B154F0, 16 bytes long.
Data: < > 80 EA 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000015C45B15EA0, 16 bytes long.
Data: <@ > 40 E9 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000015C45B160D0, 16 bytes long.
Data: < W~ > F8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000015C45B15E50, 16 bytes long.
Data: < W~ > D8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000015C45B15E00, 16 bytes long.
Data: <P ~ > 50 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000015C45B15DB0, 16 bytes long.
Data: <0 ~ > 30 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000015C45B15A90, 16 bytes long.
Data: < ~ > E0 02 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000015C45B15770, 16 bytes long.
Data: < ~ > 10 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000015C45B157C0, 16 bytes long.
Data: <p ~ > 70 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000015C45B15D60, 16 bytes long.
Data: < | > 18 C0 7C CA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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