Task 38583179
| Name | JNK1_A14_A09_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-2-5-RND9672_0 |
| Workunit | 31547356 |
| Created | 13 Dec 2025, 21:38:30 UTC |
| Sent | 13 Dec 2025, 21:38:38 UTC |
| Report deadline | 18 Dec 2025, 21:38:38 UTC |
| Received | 14 Dec 2025, 11:04:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 591140 |
| Run time | 10 hours 42 min 9 sec |
| CPU time | 10 hours 40 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,734.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 633.07 MB |
| Peak swap size | 3.68 GB |
| Peak disk usage | 4.24 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:40:45 (1792): wrapper (7.9.26016): starting
16:40:45 (1792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09_out_merged_nowater.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
16:41:01 (1792): Library/usr/bin/tar.exe exited; CPU time 0.156250
16:41:01 (1792): 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) : {3835184} normal block at 0x000001D4F65272B0, 8 bytes long.
Data: < P > 00 00 50 F6 D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001D4F80D28A0, 1080 bytes long.
Data: <0@ @ > 30 40 00 00 CD CD CD CD 40 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D4F65309C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:36:42 (9660): wrapper (7.9.26016): starting
18:36:42 (9660): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849867} normal block at 0x0000013D9235D150, 8 bytes long.
Data: < 1 = > 00 00 31 92 3D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x0000013D93E26EC0, 1080 bytes long.
Data: < > 08 07 00 00 CD CD CD CD C4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000013D92363140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:21:11 (324): wrapper (7.9.26016): starting
19:21:11 (324): 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\0\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
06:03:16 (324): C:/Windows/system32/cmd.exe exited; CPU time 38437.515625
06:03:16 (324): 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: 574160274 bytes.
Dumping objects ->
{3849955} normal block at 0x0000026C24F212C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849944} normal block at 0x0000026C24F20BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849933} normal block at 0x0000026C24F213A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849922} normal block at 0x0000026C24F20920, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849911} normal block at 0x0000026C24F20840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849880} normal block at 0x0000026C24FCB880, 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) : {3849867} normal block at 0x0000026C234E72F0, 8 bytes long.
Data: < ß$l > 00 00 DF 24 6C 02 00 00
{3848638} normal block at 0x0000026C234E6AD0, 8 bytes long.
Data: <`)ú$l > 60 29 FA 24 6C 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000026C234F0500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026C234DB0F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000026C234F1FE0, 16 bytes long.
Data: < <O#l > 88 3C 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026C234F1EA0, 16 bytes long.
Data: <`<O#l > 60 3C 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026C234EB810, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000026C234F1F90, 16 bytes long.
Data: <8<O#l > 38 3C 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026C234F1E50, 16 bytes long.
Data: < <O#l > 10 3C 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026C234F19A0, 16 bytes long.
Data: <è;O#l > E8 3B 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026C234F1DB0, 16 bytes long.
Data: <À;O#l > C0 3B 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026C234ED590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000026C234F1B80, 16 bytes long.
Data: <(½M#l > 28 BD 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026C234EBB70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000026C234F18B0, 16 bytes long.
Data: < ½M#l > 00 BD 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026C234F20D0, 16 bytes long.
Data: <ؼM#l > D8 BC 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026C234F1860, 16 bytes long.
Data: <°¼M#l > B0 BC 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026C234F17C0, 16 bytes long.
Data: < ¼M#l > 88 BC 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026C234F1BD0, 16 bytes long.
Data: <`¼M#l > 60 BC 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026C234F2300, 16 bytes long.
Data: <8¼M#l > 38 BC 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026C234EC350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000026C234F1EF0, 16 bytes long.
Data: < ¼M#l > 10 BC 4D 23 6C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026C234DBC10, 320 bytes long.
Data: <ð O#l PÃN#l > F0 1E 4F 23 6C 02 00 00 50 C3 4E 23 6C 02 00 00
{273} normal block at 0x0000026C234F1950, 16 bytes long.
Data: < ;O#l > A0 3B 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026C234F2120, 16 bytes long.
Data: <x;O#l > 78 3B 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026C234EC0B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000026C234F1810, 16 bytes long.
Data: <P;O#l > 50 3B 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026C234EBC90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000026C234F1770, 16 bytes long.
Data: < :O#l > 98 3A 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026C234F1B30, 16 bytes long.
Data: <p:O#l > 70 3A 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026C234F1720, 16 bytes long.
Data: <H:O#l > 48 3A 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026C234F1D60, 16 bytes long.
Data: < :O#l > 20 3A 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026C234F1D10, 16 bytes long.
Data: <ø9O#l > F8 39 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026C234F1A40, 16 bytes long.
Data: <Ð9O#l > D0 39 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026C234F1AE0, 16 bytes long.
Data: <`ÓN#l > 60 D3 4E 23 6C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026C234ED360, 40 bytes long.
Data: <à O#l ¸ü$l > E0 1A 4F 23 6C 02 00 00 80 B8 FC 24 6C 02 00 00
{259} normal block at 0x0000026C234F16D0, 16 bytes long.
Data: <°9O#l > B0 39 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026C234F1680, 16 bytes long.
Data: < 9O#l > 88 39 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026C234EBC30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000026C234F1590, 16 bytes long.
Data: <`9O#l > 60 39 4F 23 6C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026C234F3960, 992 bytes long.
Data: < O#l 0¼N#l > 90 15 4F 23 6C 02 00 00 30 BC 4E 23 6C 02 00 00
{91} normal block at 0x0000026C234EB8D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000026C234E6FD0, 16 bytes long.
Data: <@ÔN#l > 40 D4 4E 23 6C 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000026C234ED440, 40 bytes long.
Data: <ÐoN#l иN#l > D0 6F 4E 23 6C 02 00 00 D0 B8 4E 23 6C 02 00 00
{68} normal block at 0x0000026C234E6D50, 16 bytes long.
Data: < ê´žö > 80 EA B4 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026C234E6C60, 16 bytes long.
Data: <@é´žö > 40 E9 B4 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026C234E7610, 16 bytes long.
Data: <øW±žö > F8 57 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026C234E6BC0, 16 bytes long.
Data: <ØW±žö > D8 57 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026C234E6C10, 16 bytes long.
Data: <P ±žö > 50 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026C234E71B0, 16 bytes long.
Data: <0 ±žö > 30 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026C234E7430, 16 bytes long.
Data: <à ±žö > E0 02 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026C234E7200, 16 bytes long.
Data: < ±žö > 10 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026C234E6F80, 16 bytes long.
Data: <p ±žö > 70 04 B1 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026C234E7520, 16 bytes long.
Data: < À¯žö > 18 C0 AF 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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