Task 38584520
| Name | JNK1_A16_A10_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND5216_0 |
| Workunit | 31548074 |
| Created | 17 Dec 2025, 17:38:21 UTC |
| Sent | 17 Dec 2025, 17:38:25 UTC |
| Report deadline | 22 Dec 2025, 17:38:25 UTC |
| Received | 18 Dec 2025, 4:09:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624261 |
| Run time | 6 hours 9 min 2 sec |
| CPU time | 5 hours 8 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,842.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 654.52 MB |
| Peak swap size | 3.92 GB |
| Peak disk usage | 4.81 GB |
Stderr output
<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
00:41:22 (26556): wrapper (7.9.26016): starting
00:41:22 (26556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10_equil.pdb
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10_mdlambda.pdb
QB_A16_A10_min.pdb
QB_A16_A10_npt.pdb
QB_A16_A10_out_merged_nowater.pdb
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
QB_A16_A10_therm.pdb
run.bat
run.sh
00:41:33 (26556): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:41:33 (26556): 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) : {3835172} normal block at 0x0000029773D4AEC0, 8 bytes long.
Data: < u > 00 00 93 75 97 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000297758A0570, 1080 bytes long.
Data: < t d > E0 74 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000029773D3ECD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:43:45 (4604): wrapper (7.9.26016): starting
04:43:45 (4604): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849855} normal block at 0x0000024C7612BA80, 8 bytes long.
Data: < wL > 00 00 C6 77 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x0000024C77DF5990, 1080 bytes long.
Data: <|b < > 7C 62 00 00 CD CD CD CD 3C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024C761200C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:08:52 (4464): wrapper (7.9.26016): starting
05:08:52 (4464): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849855} normal block at 0x000002B19526A690, 8 bytes long.
Data: < > 00 00 CC 96 B1 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848635} normal block at 0x000002B19534E4F0, 1080 bytes long.
Data: < h > D0 68 00 00 CD CD CD CD 14 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002B19525EB90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:33:01 (11984): wrapper (7.9.26016): starting
07:33:01 (11984): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
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
10:44:00 (11984): C:/Windows/system32/cmd.exe exited; CPU time 9257.562500
10:44:00 (11984): 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: 151835652 bytes.
Dumping objects ->
{3849943} normal block at 0x00000126F0AB0AE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849932} normal block at 0x00000126F0AB1250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849921} normal block at 0x00000126F0AB0FB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849910} normal block at 0x00000126F0AB1480, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849899} normal block at 0x00000126F0AB0840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849868} normal block at 0x00000126F0BA3220, 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) : {3849855} normal block at 0x00000126EEFFAD80, 8 bytes long.
Data: < ûî& > 00 00 FB EE 26 01 00 00
{3848636} normal block at 0x00000126EEFFA880, 8 bytes long.
Data: < ¿þî& > 00 BF FE EE 26 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000126EEFEF310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000126EEFEBB00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000126EF002DC0, 16 bytes long.
Data: < : ï& > 18 3A 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000126EF002B90, 16 bytes long.
Data: <ð9 ï& > F0 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000126EEFFE110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000126EF002820, 16 bytes long.
Data: <È9 ï& > C8 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000126EF003090, 16 bytes long.
Data: < 9 ï& > A0 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000126EF0033B0, 16 bytes long.
Data: <x9 ï& > 78 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000126EF0027D0, 16 bytes long.
Data: <P9 ï& > 50 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000126EEFFCCA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000126EF0034F0, 16 bytes long.
Data: <¸Úþî& > B8 DA FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000126EEFFE410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000126EF002CD0, 16 bytes long.
Data: <Úþî& > 90 DA FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000126EF002F50, 16 bytes long.
Data: <hÚþî& > 68 DA FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000126EF002870, 16 bytes long.
Data: <@Úþî& > 40 DA FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000126EF002B40, 16 bytes long.
Data: < Úþî& > 18 DA FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000126EF003360, 16 bytes long.
Data: <ðÙþî& > F0 D9 FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000126EF003270, 16 bytes long.
Data: <ÈÙþî& > C8 D9 FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000126EEFFEE30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000126EF003220, 16 bytes long.
Data: < Ùþî& > A0 D9 FE EE 26 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000126EEFED9A0, 320 bytes long.
Data: < 2 ï& 0îÿî& > 20 32 00 EF 26 01 00 00 30 EE FF EE 26 01 00 00
{272} normal block at 0x00000126EF002780, 16 bytes long.
Data: <09 ï& > 30 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000126EF002FA0, 16 bytes long.
Data: < 9 ï& > 08 39 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000126EEFFECB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000126EF003310, 16 bytes long.
Data: <à8 ï& > E0 38 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000126EEFFEE90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000126EF002FF0, 16 bytes long.
Data: <(8 ï& > 28 38 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000126EF003590, 16 bytes long.
Data: < 8 ï& > 00 38 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000126EF0031D0, 16 bytes long.
Data: <Ø7 ï& > D8 37 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000126EF002A50, 16 bytes long.
Data: <°7 ï& > B0 37 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000126EF003450, 16 bytes long.
Data: < 7 ï& > 88 37 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000126EF002C30, 16 bytes long.
Data: <`7 ï& > 60 37 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000126EF003040, 16 bytes long.
Data: <pÊÿî& > 70 CA FF EE 26 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000126EEFFCA70, 40 bytes long.
Data: <@0 ï& 2ºð& > 40 30 00 EF 26 01 00 00 20 32 BA F0 26 01 00 00
{258} normal block at 0x00000126EF003540, 16 bytes long.
Data: <@7 ï& > 40 37 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000126EF002730, 16 bytes long.
Data: < 7 ï& > 18 37 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000126EEFFEF50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000126EF0032C0, 16 bytes long.
Data: <ð6 ï& > F0 36 00 EF 26 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000126EF0036F0, 992 bytes long.
Data: <À2 ï& Pïÿî& > C0 32 00 EF 26 01 00 00 50 EF FF EE 26 01 00 00
{90} normal block at 0x00000126EEFFE170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000126EEFFAA10, 16 bytes long.
Data: <ÀËÿî& > C0 CB FF EE 26 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000126EEFFCBC0, 40 bytes long.
Data: < ªÿî& páÿî& > 10 AA FF EE 26 01 00 00 70 E1 FF EE 26 01 00 00
{67} normal block at 0x00000126EEFFA650, 16 bytes long.
Data: <€ê ×ö > 80 EA 99 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000126EEFFAF10, 16 bytes long.
Data: <@é ×ö > 40 E9 99 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000126EEFFAC40, 16 bytes long.
Data: <øW–×ö > F8 57 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000126EEFFACE0, 16 bytes long.
Data: <ØW–×ö > D8 57 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000126EEFFAC90, 16 bytes long.
Data: <P –×ö > 50 04 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000126EEFFA830, 16 bytes long.
Data: <0 –×ö > 30 04 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000126EEFFA740, 16 bytes long.
Data: <à –×ö > E0 02 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000126EEFFA600, 16 bytes long.
Data: < –×ö > 10 04 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000126EEFFAE20, 16 bytes long.
Data: <p –×ö > 70 04 96 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000126EEFFA560, 16 bytes long.
Data: < À”×ö > 18 C0 94 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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