Task 38606400
| Name | JNK1_A18_A21_r0_4-QUICO_ATM_OpenFF_JNK1-0-6-RND6640_0 |
| Workunit | 31560191 |
| Created | 14 Apr 2026, 8:01:56 UTC |
| Sent | 14 Apr 2026, 8:02:13 UTC |
| Report deadline | 19 Apr 2026, 8:02:13 UTC |
| Received | 15 Apr 2026, 9:08:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651946 |
| Run time | 4 hours 22 min 54 sec |
| CPU time | 4 hours 6 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,676.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 740.42 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:12:51 (49484): wrapper (7.9.26016): starting
21:12:51 (49484): 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
21:12:52 (49484): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:12:52 (49484): 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:\Boinc\005\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:\Boinc\005\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) : {3835453} normal block at 0x00000248C91AD210, 8 bytes long.
Data: < e H > 00 00 65 C9 48 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x00000248C919D650, 1080 bytes long.
Data: < 4 > DC CE 00 00 CD CD CD CD 34 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000248C91A0B80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:40:44 (16952): wrapper (7.9.26016): starting
08:40:44 (16952): 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:\Boinc\005\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:56:30 (16952): C:/Windows/system32/cmd.exe exited; CPU time 7517.953125
10:56:30 (16952): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 30852 bytes.
Total allocations: 256041890 bytes.
Dumping objects ->
{1899} normal block at 0x00000178FBFE4D20, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1888} normal block at 0x00000178FBFE16C0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1877} normal block at 0x00000178FBFE1000, 32 bytes long.
Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35
{1866} normal block at 0x00000178FBFE0B80, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1855} normal block at 0x00000178FBFE11E0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{1824} normal block at 0x00000178FBFE4BD0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{1813} normal block at 0x00000178FBFCE9B0, 140 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) : {1810} normal block at 0x00000178FBFE5520, 8 bytes long.
Data: < x > 00 00 F6 FB 78 01 00 00
{1034} normal block at 0x00000178FBFCE8E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x00000178FBFE5DE0, 8 bytes long.
Data: < h x > B0 68 FE FB 78 01 00 00
{297} normal block at 0x00000178FBFD1ED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000178FBFE6060, 16 bytes long.
Data: < g x > B8 67 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000178FBFE60B0, 16 bytes long.
Data: < g x > 90 67 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000178FBFE0B20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000178FBFE56B0, 16 bytes long.
Data: <hg x > 68 67 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000178FBFE5D40, 16 bytes long.
Data: <@g x > 40 67 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000178FBFE5F20, 16 bytes long.
Data: < g x > 18 67 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000178FBFE5D90, 16 bytes long.
Data: < f x > F0 66 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000178FBFE4CB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000178FBFE62E0, 16 bytes long.
Data: <x x > 78 F2 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000178FBFE14E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000178FBFE5CF0, 16 bytes long.
Data: <P x > 50 F2 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000178FBFE5660, 16 bytes long.
Data: <( x > 28 F2 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000178FBFE5AC0, 16 bytes long.
Data: < x > 00 F2 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000178FBFE5C00, 16 bytes long.
Data: < x > D8 F1 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000178FBFE57F0, 16 bytes long.
Data: < x > B0 F1 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000178FBFE57A0, 16 bytes long.
Data: < x > 88 F1 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000178FBFE18A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000178FBFE5CA0, 16 bytes long.
Data: <` x > 60 F1 FC FB 78 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000178FBFCF160, 320 bytes long.
Data: < \ x x > A0 5C FE FB 78 01 00 00 A0 18 FE FB 78 01 00 00
{276} normal block at 0x00000178FBFE6290, 16 bytes long.
Data: < f x > D0 66 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000178FBFE5B60, 16 bytes long.
Data: < f x > A8 66 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000178FBFE13C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000178FBFE59D0, 16 bytes long.
Data: < f x > 80 66 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000178FBFE1660, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000178FBFE58E0, 16 bytes long.
Data: < e x > C8 65 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000178FBFE5ED0, 16 bytes long.
Data: < e x > A0 65 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000178FBFE5980, 16 bytes long.
Data: <xe x > 78 65 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000178FBFE5B10, 16 bytes long.
Data: <Pe x > 50 65 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000178FBFE54D0, 16 bytes long.
Data: <(e x > 28 65 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000178FBFE6240, 16 bytes long.
Data: < e x > 00 65 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000178FBFE6330, 16 bytes long.
Data: < N x > E0 4E FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000178FBFE4EE0, 40 bytes long.
Data: <0c x K x > 30 63 FE FB 78 01 00 00 D0 4B FE FB 78 01 00 00
{262} normal block at 0x00000178FBFE5A70, 16 bytes long.
Data: < d x > E0 64 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000178FBFE5C50, 16 bytes long.
Data: < d x > B8 64 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000178FBFE0CA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000178FBFE63D0, 16 bytes long.
Data: < d x > 90 64 FE FB 78 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000178FBFE6490, 992 bytes long.
Data: < c x x > D0 63 FE FB 78 01 00 00 A0 0C FE FB 78 01 00 00
{94} normal block at 0x00000178FBFE1120, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000178FBFDD290, 16 bytes long.
Data: < x > B0 03 FD FB 78 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000178FBFD03B0, 40 bytes long.
Data: < x x > 90 D2 FD FB 78 01 00 00 20 11 FE FB 78 01 00 00
{71} normal block at 0x00000178FBFDD4C0, 16 bytes long.
Data: < > 80 EA AD E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000178FBFDD790, 16 bytes long.
Data: <@ > 40 E9 AD E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000178FBFDD650, 16 bytes long.
Data: < W > F8 57 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000178FBFDDBA0, 16 bytes long.
Data: < W > D8 57 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000178FBFDDD80, 16 bytes long.
Data: <P > 50 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000178FBFDD5B0, 16 bytes long.
Data: <0 > 30 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000178FBFDDA10, 16 bytes long.
Data: < > E0 02 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000178FBFDDAB0, 16 bytes long.
Data: < > 10 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000178FBFDDF60, 16 bytes long.
Data: <p > 70 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000178FBFDDBF0, 16 bytes long.
Data: < > 18 C0 A8 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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