Task 38580878
| Name | JNK1_A20_A05_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND2450_0 |
| Workunit | 31545470 |
| Created | 12 Dec 2025, 3:55:53 UTC |
| Sent | 12 Dec 2025, 3:55:55 UTC |
| Report deadline | 17 Dec 2025, 3:55:55 UTC |
| Received | 13 Dec 2025, 1:00:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629236 |
| Run time | 11 hours 55 min 57 sec |
| CPU time | 11 hours 35 min 28 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 | 654.93 MB |
| Peak swap size | 5.34 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:15:25 (16304): wrapper (7.9.26016): starting
12:15:25 (16304): 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
12:15:28 (16304): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:15:28 (16304): 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) : {3835189} normal block at 0x0000025782516AC0, 8 bytes long.
Data: < N W > 00 00 4E 82 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000025784017160, 1080 bytes long.
Data: < > D > 1C 3E 00 00 CD CD CD CD 44 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000025782521320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:57:27 (8348): wrapper (7.9.26016): starting
13:57:27 (8348): 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
01:53:23 (8348): C:/Windows/system32/cmd.exe exited; CPU time 41728.937500
01:53:23 (8348): 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: 635135679 bytes.
Dumping objects ->
{1628} normal block at 0x000001C99667B6B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1617} normal block at 0x000001C99667B4F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1606} normal block at 0x000001C99667B870, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1595} normal block at 0x000001C99667B3A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000001C99667B5D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1553} normal block at 0x000001C99667C590, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001C996665D90, 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) : {1539} normal block at 0x000001C996684310, 8 bytes long.
Data: < e > 00 00 65 96 C9 01 00 00
{911} normal block at 0x000001C996665C60, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{301} normal block at 0x000001C9966839B0, 8 bytes long.
Data: < Jh > 20 4A 68 96 C9 01 00 00
{292} normal block at 0x000001C99666BC10, 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 0x000001C9966836E0, 16 bytes long.
Data: <(Ih > 28 49 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C996683910, 16 bytes long.
Data: < Ih > 00 49 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C99667D170, 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 0x000001C996683B90, 16 bytes long.
Data: < Hh > D8 48 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C9966844A0, 16 bytes long.
Data: < Hh > B0 48 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C996684450, 16 bytes long.
Data: < Hh > 88 48 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C996684180, 16 bytes long.
Data: <`Hh > 60 48 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C99667B790, 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 0x000001C996684040, 16 bytes long.
Data: <X g > 58 C8 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C99667D590, 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 0x000001C996683FF0, 16 bytes long.
Data: <0 g > 30 C8 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C996683870, 16 bytes long.
Data: < g > 08 C8 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C996683F50, 16 bytes long.
Data: < g > E0 C7 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C9966844F0, 16 bytes long.
Data: < g > B8 C7 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C996684400, 16 bytes long.
Data: < g > 90 C7 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C996683EB0, 16 bytes long.
Data: <h g > 68 C7 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C99667D6B0, 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 0x000001C996683FA0, 16 bytes long.
Data: <@ g > 40 C7 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C99667C740, 320 bytes long.
Data: < ?h g > A0 3F 68 96 C9 01 00 00 B0 D6 67 96 C9 01 00 00
{271} normal block at 0x000001C9966842C0, 16 bytes long.
Data: <@Hh > 40 48 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C9966843B0, 16 bytes long.
Data: < Hh > 18 48 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C99667D350, 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 0x000001C996684270, 16 bytes long.
Data: < Gh > F0 47 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C99667D110, 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 0x000001C996683960, 16 bytes long.
Data: <8Gh > 38 47 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C996683A00, 16 bytes long.
Data: < Gh > 10 47 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C996684130, 16 bytes long.
Data: < Fh > E8 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C996684540, 16 bytes long.
Data: < Fh > C0 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C996683E10, 16 bytes long.
Data: < Fh > 98 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C996684220, 16 bytes long.
Data: <pFh > 70 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C996684090, 16 bytes long.
Data: <0 g > 30 B3 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C99667B330, 40 bytes long.
Data: < @h g > 90 40 68 96 C9 01 00 00 90 C5 67 96 C9 01 00 00
{257} normal block at 0x000001C9966841D0, 16 bytes long.
Data: <PFh > 50 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C996683AF0, 16 bytes long.
Data: <(Fh > 28 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C99667D0B0, 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 0x000001C9966840E0, 16 bytes long.
Data: < Fh > 00 46 68 96 C9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C996684600, 992 bytes long.
Data: < @h g > E0 40 68 96 C9 01 00 00 B0 D0 67 96 C9 01 00 00
{89} normal block at 0x000001C99667CF90, 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 0x000001C996677160, 16 bytes long.
Data: < g > C0 B2 67 96 C9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C99667B2C0, 40 bytes long.
Data: <`qg g > 60 71 67 96 C9 01 00 00 90 CF 67 96 C9 01 00 00
{66} normal block at 0x000001C9966772F0, 16 bytes long.
Data: < > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C996677070, 16 bytes long.
Data: <@ > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C996676670, 16 bytes long.
Data: < W > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C9966769E0, 16 bytes long.
Data: < W > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C996676C10, 16 bytes long.
Data: <P > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C9966772A0, 16 bytes long.
Data: <0 > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C996676E90, 16 bytes long.
Data: < > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C996676A80, 16 bytes long.
Data: < > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C996676DA0, 16 bytes long.
Data: <p > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C9966768F0, 16 bytes long.
Data: < > 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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