Task 38582518
| Name | JNK1_A24_A14_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND8173_0 |
| Workunit | 31546825 |
| Created | 13 Dec 2025, 6:33:50 UTC |
| Sent | 13 Dec 2025, 6:33:51 UTC |
| Report deadline | 18 Dec 2025, 6:33:51 UTC |
| Received | 13 Dec 2025, 12:45:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644950 |
| Run time | 5 hours 46 min 7 sec |
| CPU time | 5 hours 46 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,308.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 680.91 MB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 3.64 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:37:39 (33272): wrapper (7.9.26016): starting
00:37:39 (33272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
00:37:40 (33272): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:37:40 (33272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835126} normal block at 0x000001B24533E2B0, 8 bytes long.
Data: < E > 00 00 94 45 B2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001B2470D4870, 1080 bytes long.
Data: < > D4 89 00 00 CD CD CD CD 00 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B245331530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:48:29 (34396): wrapper (7.9.26016): starting
00:48:29 (34396): 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) : {1468} normal block at 0x0000017849EB5B10, 8 bytes long.
Data: < Kx > 00 00 91 4B 78 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000017849EB6E50, 1080 bytes long.
Data: <hX > 68 58 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
00:53:37 (29972): wrapper (7.9.26016): starting
00:53:37 (29972): 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
06:43:25 (29972): C:/Windows/system32/cmd.exe exited; CPU time 20767.046875
06:43:25 (29972): 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: 388051120 bytes.
Dumping objects ->
{1556} normal block at 0x000001F422651F10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x000001F422651B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x000001F422651B20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1523} normal block at 0x000001F422651EA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x000001F422651AB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1481} normal block at 0x000001F42263F5F0, 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) : {1468} normal block at 0x000001F422656840, 8 bytes long.
Data: < b" > 00 00 62 22 F4 01 00 00
{309} normal block at 0x000001F422656D90, 8 bytes long.
Data: <pre" > 70 72 65 22 F4 01 00 00
{300} normal block at 0x000001F422642830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001F4226567F0, 16 bytes long.
Data: <xqe" > 78 71 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F4226569D0, 16 bytes long.
Data: <Pqe" > 50 71 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F42264FD10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001F422656DE0, 16 bytes long.
Data: <(qe" > 28 71 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F422656340, 16 bytes long.
Data: < qe" > 00 71 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F422655FD0, 16 bytes long.
Data: < pe" > D8 70 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F422656D40, 16 bytes long.
Data: < pe" > B0 70 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F422651A40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001F422656520, 16 bytes long.
Data: < d" > 88 0A 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F42264F830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001F422656700, 16 bytes long.
Data: <` d" > 60 0A 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F422656750, 16 bytes long.
Data: <8 d" > 38 0A 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F422656020, 16 bytes long.
Data: < d" > 10 0A 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4226566B0, 16 bytes long.
Data: < d" > E8 09 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F422656A20, 16 bytes long.
Data: < d" > C0 09 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4226567A0, 16 bytes long.
Data: < d" > 98 09 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F422650190, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001F422656B60, 16 bytes long.
Data: <p d" > 70 09 64 22 F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F422640970, 320 bytes long.
Data: <`ke" e" > 60 6B 65 22 F4 01 00 00 90 01 65 22 F4 01 00 00
{279} normal block at 0x000001F4226562F0, 16 bytes long.
Data: < pe" > 90 70 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4226562A0, 16 bytes long.
Data: <hpe" > 68 70 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F42264FCB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001F4226563E0, 16 bytes long.
Data: <@pe" > 40 70 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F4226504F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001F422656430, 16 bytes long.
Data: < oe" > 88 6F 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F422656250, 16 bytes long.
Data: <`oe" > 60 6F 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F422656B10, 16 bytes long.
Data: <8oe" > 38 6F 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F422656CA0, 16 bytes long.
Data: < oe" > 10 6F 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F422656110, 16 bytes long.
Data: < ne" > E8 6E 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F422656A70, 16 bytes long.
Data: < ne" > C0 6E 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F422656CF0, 16 bytes long.
Data: <0 e" > 30 1E 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F422651E30, 40 bytes long.
Data: < le" c" > F0 6C 65 22 F4 01 00 00 F0 F5 63 22 F4 01 00 00
{265} normal block at 0x000001F422656C00, 16 bytes long.
Data: < ne" > A0 6E 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F422656980, 16 bytes long.
Data: <xne" > 78 6E 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F422650130, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001F4226560C0, 16 bytes long.
Data: <Pne" > 50 6E 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F422656E50, 992 bytes long.
Data: < `e" 0 e" > C0 60 65 22 F4 01 00 00 30 01 65 22 F4 01 00 00
{97} normal block at 0x000001F4226500D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001F42264DA80, 16 bytes long.
Data: <p e" > 70 1C 65 22 F4 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001F422651C70, 40 bytes long.
Data: < d" e" > 80 DA 64 22 F4 01 00 00 D0 00 65 22 F4 01 00 00
{74} normal block at 0x000001F42264D850, 16 bytes long.
Data: < k > 80 EA 6B 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F42264D990, 16 bytes long.
Data: <@ k > 40 E9 6B 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F42264DAD0, 16 bytes long.
Data: < Wh > F8 57 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F42264E2F0, 16 bytes long.
Data: < Wh > D8 57 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F42264E020, 16 bytes long.
Data: <P h > 50 04 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F42264D940, 16 bytes long.
Data: <0 h > 30 04 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F42264DA30, 16 bytes long.
Data: < h > E0 02 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F42264E3E0, 16 bytes long.
Data: < h > 10 04 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F42264D7B0, 16 bytes long.
Data: <p h > 70 04 68 08 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F42264E390, 16 bytes long.
Data: < f > 18 C0 66 08 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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