Task 38584539
| Name | JNK1_A38_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND4108_0 |
| Workunit | 31548093 |
| Created | 17 Dec 2025, 17:55:51 UTC |
| Sent | 17 Dec 2025, 17:55:58 UTC |
| Report deadline | 22 Dec 2025, 17:55:58 UTC |
| Received | 19 Dec 2025, 17:49:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640448 |
| Run time | 4 hours 19 min 6 sec |
| CPU time | 4 hours 19 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,595.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 717.79 MB |
| Peak swap size | 12.91 GB |
| Peak disk usage | 3.85 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:59:19 (17132): wrapper (7.9.26016): starting
18:59:19 (17132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
18:59:20 (17132): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:59:20 (17132): 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) : {3835332} normal block at 0x000001ECAC0BD4D0, 8 bytes long.
Data: < Z > 00 00 5A AC EC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001ECADEFD970, 1080 bytes long.
Data: < \ > 1C 5C 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ECAC0B1360, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:09:37 (7916): wrapper (7.9.26016): starting
19:09:37 (7916): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x0000015F1D025E50, 8 bytes long.
Data: < _ > 00 00 F9 1C 5F 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000015F1D026D80, 1080 bytes long.
Data: < P > 84 50 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
10:46:43 (19476): wrapper (7.9.26016): starting
10:46:43 (19476): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x000001B9FF3B4A20, 8 bytes long.
Data: < > 00 00 84 FF B9 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001B9FF3B5DF0, 1080 bytes long.
Data: <0S > 30 53 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
11:20:49 (6776): wrapper (7.9.26016): starting
11:20:49 (6776): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x000001776FEE5400, 8 bytes long.
Data: < qw > 00 00 91 71 77 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001776FEE6680, 1080 bytes long.
Data: < > F8 05 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:33:11 (3348): wrapper (7.9.26016): starting
13:33:11 (3348): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x0000019F27CC5330, 8 bytes long.
Data: < ' > 00 00 C6 27 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019F27CC5DF0, 1080 bytes long.
Data: < R > A8 52 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:41:48 (20688): wrapper (7.9.26016): starting
15:41:48 (20688): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x0000023CFF6A6D30, 8 bytes long.
Data: < f < > 00 00 66 FF 3C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023CFF6A77B0, 1080 bytes long.
Data: <$A > 24 41 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:53:05 (22768): wrapper (7.9.26016): starting
15:53:05 (22768): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x000001674D554EB0, 8 bytes long.
Data: < NMg > 00 00 4E 4D 67 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001674D556680, 1080 bytes long.
Data: <@B > 40 42 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:32:49 (17272): wrapper (7.9.26016): starting
16:32:49 (17272): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x0000021DEC1851D0, 8 bytes long.
Data: < o > 00 00 6F EC 1D 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000021DEC186680, 1080 bytes long.
Data: < Y > 90 59 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:15:35 (13300): wrapper (7.9.26016): starting
17:15:35 (13300): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1678} normal block at 0x000001FFE9FD4F00, 8 bytes long.
Data: < > 00 00 F7 E9 FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FFE9FD6680, 1080 bytes long.
Data: <D0 > 44 30 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:23:19 (14736): wrapper (7.9.26016): starting
17:23:19 (14736): 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
18:37:10 (14736): C:/Windows/system32/cmd.exe exited; CPU time 4180.562500
18:37:10 (14736): 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: 55692866 bytes.
Dumping objects ->
{1766} normal block at 0x00000207FA495DB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1755} normal block at 0x00000207FA495B10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1744} normal block at 0x00000207FA495B80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1733} normal block at 0x00000207FA495BF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1722} normal block at 0x00000207FA495E90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1691} normal block at 0x00000207FA4859B0, 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) : {1678} normal block at 0x00000207FA494FF0, 8 bytes long.
Data: < A > 00 00 41 FA 07 02 00 00
{305} normal block at 0x00000207FA4954A0, 8 bytes long.
Data: < fI > 80 66 49 FA 07 02 00 00
{296} normal block at 0x00000207FA481930, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000207FA494780, 16 bytes long.
Data: < eI > 88 65 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000207FA495310, 16 bytes long.
Data: <`eI > 60 65 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000207FA491430, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000207FA494FA0, 16 bytes long.
Data: <8eI > 38 65 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000207FA4950E0, 16 bytes long.
Data: < eI > 10 65 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000207FA494E10, 16 bytes long.
Data: < dI > E8 64 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000207FA494C80, 16 bytes long.
Data: < dI > C0 64 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000207FA496130, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000207FA4952C0, 16 bytes long.
Data: <( G > 28 B3 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000207FA491310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000207FA495540, 16 bytes long.
Data: < G > 00 B3 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000207FA4949B0, 16 bytes long.
Data: < G > D8 B2 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000207FA4951D0, 16 bytes long.
Data: < G > B0 B2 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000207FA494F50, 16 bytes long.
Data: < G > 88 B2 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000207FA4954F0, 16 bytes long.
Data: <` G > 60 B2 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000207FA494D70, 16 bytes long.
Data: <8 G > 38 B2 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000207FA490770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000207FA494820, 16 bytes long.
Data: < G > 10 B2 47 FA 07 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000207FA47B210, 320 bytes long.
Data: < HI p I > 20 48 49 FA 07 02 00 00 70 07 49 FA 07 02 00 00
{275} normal block at 0x00000207FA495270, 16 bytes long.
Data: < dI > A0 64 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000207FA4947D0, 16 bytes long.
Data: <xdI > 78 64 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000207FA490D70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000207FA4953B0, 16 bytes long.
Data: <PdI > 50 64 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000207FA490A70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000207FA495220, 16 bytes long.
Data: < cI > 98 63 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000207FA494CD0, 16 bytes long.
Data: <pcI > 70 63 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000207FA494870, 16 bytes long.
Data: <HcI > 48 63 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000207FA494C30, 16 bytes long.
Data: < cI > 20 63 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000207FA494F00, 16 bytes long.
Data: < bI > F8 62 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000207FA494BE0, 16 bytes long.
Data: < bI > D0 62 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000207FA495360, 16 bytes long.
Data: <@]I > 40 5D 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000207FA495D40, 40 bytes long.
Data: <`SI YH > 60 53 49 FA 07 02 00 00 B0 59 48 FA 07 02 00 00
{261} normal block at 0x00000207FA495450, 16 bytes long.
Data: < bI > B0 62 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000207FA494B40, 16 bytes long.
Data: < bI > 88 62 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000207FA491610, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000207FA495400, 16 bytes long.
Data: <`bI > 60 62 49 FA 07 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000207FA496260, 992 bytes long.
Data: < TI I > 00 54 49 FA 07 02 00 00 10 16 49 FA 07 02 00 00
{93} normal block at 0x00000207FA491670, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000207FA48D550, 16 bytes long.
Data: <@YH > 40 59 48 FA 07 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000207FA485940, 40 bytes long.
Data: <P H p I > 50 D5 48 FA 07 02 00 00 70 16 49 FA 07 02 00 00
{70} normal block at 0x00000207FA48DC30, 16 bytes long.
Data: < Q{ > 80 EA 51 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000207FA48D460, 16 bytes long.
Data: <@ Q{ > 40 E9 51 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000207FA48D230, 16 bytes long.
Data: < WN{ > F8 57 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000207FA48D0A0, 16 bytes long.
Data: < WN{ > D8 57 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000207FA48CF10, 16 bytes long.
Data: <P N{ > 50 04 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000207FA48DAA0, 16 bytes long.
Data: <0 N{ > 30 04 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000207FA48D9B0, 16 bytes long.
Data: < N{ > E0 02 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000207FA48D780, 16 bytes long.
Data: < N{ > 10 04 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000207FA48D820, 16 bytes long.
Data: <p N{ > 70 04 4E 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000207FA48D5A0, 16 bytes long.
Data: < L{ > 18 C0 4C 7B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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