Task 38580560
| Name | JNK1_A19_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND4817_0 |
| Workunit | 31545295 |
| Created | 11 Dec 2025, 16:06:23 UTC |
| Sent | 11 Dec 2025, 16:06:30 UTC |
| Report deadline | 16 Dec 2025, 16:06:30 UTC |
| Received | 13 Dec 2025, 6:25:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642268 |
| Run time | 2 hours 44 min 38 sec |
| CPU time | 2 hours 44 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 28,394.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.63 MB |
| Peak swap size | 13.06 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:38:54 (40616): wrapper (7.9.26016): starting
20:38:54 (40616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A12_0.pdb
QB_A19_A12_0.xml
QB_A19_A12_equil.pdb
QB_A19_A12.inpcrd
QB_A19_A12_input.yaml
QB_A19_A12_mdlambda.pdb
QB_A19_A12_min.pdb
QB_A19_A12_npt.pdb
QB_A19_A12_out_merged_nowater.pdb
QB_A19_A12.pdb
QB_A19_A12.prmtop
QB_A19_A12_sys.xml
QB_A19_A12_therm.pdb
run.bat
run.sh
20:38:56 (40616): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:38:56 (40616): 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\1\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\1\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) : {3835107} normal block at 0x0000022308C5E1C0, 8 bytes long.
Data: < # > 00 00 14 09 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002230AA85F00, 1080 bytes long.
Data: < 0 > D0 13 00 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022308C50DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:11:56 (8744): wrapper (7.9.26016): starting
22:11:56 (8744): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x00000149EFCE5990, 8 bytes long.
Data: < I > 00 00 C8 EF 49 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000149EFCE6BE0, 1080 bytes long.
Data: <$ > 24 9D 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
22:53:24 (42016): wrapper (7.9.26016): starting
22:53:24 (42016): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002A5C0515C20, 8 bytes long.
Data: < J > 00 00 4A C0 A5 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002A5C0516D30, 1080 bytes long.
Data: < > B8 93 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
23:09:22 (37256): wrapper (7.9.26016): starting
23:09:22 (37256): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001FE0D5D5EA0, 8 bytes long.
Data: < S > 00 00 53 0D FE 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001FE0D5D6D30, 1080 bytes long.
Data: < > 9C 1F 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
23:21:17 (24708): wrapper (7.9.26016): starting
23:21:17 (24708): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001BDB6507080, 8 bytes long.
Data: < I > 00 00 49 B6 BD 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001BDB6507C40, 1080 bytes long.
Data: < > 84 19 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:37:15 (35228): wrapper (7.9.26016): starting
23:37:15 (35228): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000023903BD8110, 8 bytes long.
Data: < 9 > 00 00 B8 03 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000023903BD8960, 1080 bytes long.
Data: < > 04 A0 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
23:46:46 (27332): wrapper (7.9.26016): starting
23:46:46 (27332): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002EF29526890, 8 bytes long.
Data: < * > 00 00 FA 2A EF 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000002EF29526D20, 1080 bytes long.
Data: <h > 68 17 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
00:36:54 (39324): wrapper (7.9.26016): starting
00:36:54 (39324): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x00000212D7EE5AE0, 8 bytes long.
Data: < > > 00 00 3E D8 12 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000212D7EE6CE0, 1080 bytes long.
Data: <t > 74 1F 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
00:40:08 (41064): wrapper (7.9.26016): starting
00:40:08 (41064): 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\1\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
01:23:50 (41064): C:/Windows/system32/cmd.exe exited; CPU time 2563.328125
01:23:50 (41064): 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: 53919832 bytes.
Dumping objects ->
{1540} normal block at 0x0000024B9C594FE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000024B9C594DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x0000024B9C594F70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1507} normal block at 0x0000024B9C594F00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x0000024B9C5950C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1465} normal block at 0x0000024B9C57F440, 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) : {1452} normal block at 0x0000024B9C5966C0, 8 bytes long.
Data: < K > 00 00 A3 9C 4B 02 00 00
{306} normal block at 0x0000024B9C595A40, 8 bytes long.
Data: <0mY K > 30 6D 59 9C 4B 02 00 00
{297} normal block at 0x0000024B9C5825F0, 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 0x0000024B9C595DB0, 16 bytes long.
Data: <8lY K > 38 6C 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024B9C596120, 16 bytes long.
Data: < lY K > 10 6C 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024B9C58F730, 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 0x0000024B9C5959F0, 16 bytes long.
Data: < kY K > E8 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024B9C5964E0, 16 bytes long.
Data: < kY K > C0 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024B9C5959A0, 16 bytes long.
Data: < kY K > 98 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024B9C595D60, 16 bytes long.
Data: <pkY K > 70 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024B9C594E90, 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 0x0000024B9C595EF0, 16 bytes long.
Data: < X K > D8 08 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024B9C58FD30, 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 0x0000024B9C5960D0, 16 bytes long.
Data: < X K > B0 08 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024B9C595D10, 16 bytes long.
Data: < X K > 88 08 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024B9C596210, 16 bytes long.
Data: <` X K > 60 08 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024B9C5967B0, 16 bytes long.
Data: <8 X K > 38 08 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024B9C596030, 16 bytes long.
Data: < X K > 10 08 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024B9C596760, 16 bytes long.
Data: < X K > E8 07 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024B9C58FF10, 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 0x0000024B9C595F40, 16 bytes long.
Data: < X K > C0 07 58 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024B9C5807C0, 320 bytes long.
Data: <@_Y K X K > 40 5F 59 9C 4B 02 00 00 10 FF 58 9C 4B 02 00 00
{276} normal block at 0x0000024B9C596490, 16 bytes long.
Data: <PkY K > 50 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024B9C595950, 16 bytes long.
Data: <(kY K > 28 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024B9C58FB50, 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 0x0000024B9C595EA0, 16 bytes long.
Data: < kY K > 00 6B 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024B9C5902D0, 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 0x0000024B9C5963F0, 16 bytes long.
Data: <HjY K > 48 6A 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024B9C596440, 16 bytes long.
Data: < jY K > 20 6A 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024B9C595FE0, 16 bytes long.
Data: < iY K > F8 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024B9C5968A0, 16 bytes long.
Data: < iY K > D0 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024B9C5963A0, 16 bytes long.
Data: < iY K > A8 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024B9C596710, 16 bytes long.
Data: < iY K > 80 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024B9C596800, 16 bytes long.
Data: <@MY K > 40 4D 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024B9C594D40, 40 bytes long.
Data: < hY K @ W K > 00 68 59 9C 4B 02 00 00 40 F4 57 9C 4B 02 00 00
{262} normal block at 0x0000024B9C595C70, 16 bytes long.
Data: <`iY K > 60 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024B9C596170, 16 bytes long.
Data: <8iY K > 38 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024B9C5901B0, 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 0x0000024B9C595A90, 16 bytes long.
Data: < iY K > 10 69 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024B9C596910, 992 bytes long.
Data: < ZY K Y K > 90 5A 59 9C 4B 02 00 00 B0 01 59 9C 4B 02 00 00
{94} normal block at 0x0000024B9C590270, 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 0x0000024B9C58E210, 16 bytes long.
Data: < NY K > 20 4E 59 9C 4B 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000024B9C594E20, 40 bytes long.
Data: < X K p Y K > 10 E2 58 9C 4B 02 00 00 70 02 59 9C 4B 02 00 00
{71} normal block at 0x0000024B9C58D400, 16 bytes long.
Data: < k > 80 EA 6B 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024B9C58D6D0, 16 bytes long.
Data: <@ k > 40 E9 6B 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024B9C58D680, 16 bytes long.
Data: < Wh > F8 57 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024B9C58DEF0, 16 bytes long.
Data: < Wh > D8 57 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024B9C58D310, 16 bytes long.
Data: <P h > 50 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024B9C58D450, 16 bytes long.
Data: <0 h > 30 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024B9C58D4A0, 16 bytes long.
Data: < h > E0 02 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024B9C58DE00, 16 bytes long.
Data: < h > 10 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024B9C58DA90, 16 bytes long.
Data: <p h > 70 04 68 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024B9C58D860, 16 bytes long.
Data: < f > 18 C0 66 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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