Task 38584522
| Name | JNK1_A20_A30_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND9267_0 |
| Workunit | 31548076 |
| Created | 17 Dec 2025, 17:40:52 UTC |
| Sent | 17 Dec 2025, 17:40:55 UTC |
| Report deadline | 22 Dec 2025, 17:40:55 UTC |
| Received | 18 Dec 2025, 20:42:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629300 |
| Run time | 4 hours 8 min 50 sec |
| CPU time | 4 hours 7 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,152.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 701.32 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.67 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:43:56 (33868): wrapper (7.9.26016): starting
07:43:56 (33868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A30_0.pdb
QB_A20_A30_0.xml
QB_A20_A30_equil.pdb
QB_A20_A30.inpcrd
QB_A20_A30_input.yaml
QB_A20_A30_mdlambda.pdb
QB_A20_A30_min.pdb
QB_A20_A30_npt.pdb
QB_A20_A30_out_merged_nowater.pdb
QB_A20_A30.pdb
QB_A20_A30.prmtop
QB_A20_A30_sys.xml
QB_A20_A30_therm.pdb
run.bat
run.sh
07:43:58 (33868): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:58 (33868): 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\6\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\6\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) : {3835420} normal block at 0x000001BF257BD480, 8 bytes long.
Data: < % > 00 00 D2 25 BF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001BF257ADA80, 1080 bytes long.
Data: < 6 > 04 36 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001BF257B0730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:34:03 (14384): wrapper (7.9.26016): starting
13:34:03 (14384): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850099} normal block at 0x000001AAD949E7D0, 8 bytes long.
Data: < > 00 00 8A D9 AA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001AAD948D9E0, 1080 bytes long.
Data: < % > A0 25 00 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AAD94911F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:56:42 (37696): wrapper (7.9.26016): starting
06:56:42 (37696): 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\6\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
10:34:36 (37696): C:/Windows/system32/cmd.exe exited; CPU time 10731.421875
10:34:36 (37696): 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: 193935790 bytes.
Dumping objects ->
{3850191} normal block at 0x000001C60861CA40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850180} normal block at 0x000001C606944AB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850169} normal block at 0x000001C606944C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850158} normal block at 0x000001C606944CE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850147} normal block at 0x000001C606944C00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850116} normal block at 0x000001C608666000, 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) : {3850103} normal block at 0x000001C60693E0B0, 8 bytes long.
Data: < Ž Æ > 00 00 8E 06 C6 01 00 00
{3848648} normal block at 0x000001C60693DA70, 8 bytes long.
Data: < Ú’ Æ > 80 DA 92 06 C6 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C606931270, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C606931D30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001C606945880, 16 bytes long.
Data: <8i” Æ > 38 69 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C606945E70, 16 bytes long.
Data: < i” Æ > 10 69 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C606940390, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001C606945970, 16 bytes long.
Data: <èh” Æ > E8 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C606945740, 16 bytes long.
Data: <Àh” Æ > C0 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C606946410, 16 bytes long.
Data: < h” Æ > 98 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C606945920, 16 bytes long.
Data: <ph” Æ > 70 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C606944D50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001C606946190, 16 bytes long.
Data: < ù’ Æ > 18 F9 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C606940090, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001C606945E20, 16 bytes long.
Data: <ðø’ Æ > F0 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C606945650, 16 bytes long.
Data: <Èø’ Æ > C8 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C606946140, 16 bytes long.
Data: < ø’ Æ > A0 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C606946320, 16 bytes long.
Data: <xø’ Æ > 78 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C6069460A0, 16 bytes long.
Data: <Pø’ Æ > 50 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C606945DD0, 16 bytes long.
Data: <(ø’ Æ > 28 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C60693FE50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001C6069460F0, 16 bytes long.
Data: < ø’ Æ > 00 F8 92 06 C6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C60692F800, 320 bytes long.
Data: <ð`” Æ Pþ“ Æ > F0 60 94 06 C6 01 00 00 50 FE 93 06 C6 01 00 00
{278} normal block at 0x000001C6069462D0, 16 bytes long.
Data: <Ph” Æ > 50 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C6069463C0, 16 bytes long.
Data: <(h” Æ > 28 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C60693F730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001C606945BF0, 16 bytes long.
Data: < h” Æ > 00 68 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C606940030, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001C606946280, 16 bytes long.
Data: <Hg” Æ > 48 67 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C606945FB0, 16 bytes long.
Data: < g” Æ > 20 67 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C606945D80, 16 bytes long.
Data: <øf” Æ > F8 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C6069456A0, 16 bytes long.
Data: <Ðf” Æ > D0 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C606945CE0, 16 bytes long.
Data: <¨f” Æ > A8 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C606946550, 16 bytes long.
Data: < f” Æ > 80 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C606945A10, 16 bytes long.
Data: <0N” Æ > 30 4E 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C606944E30, 40 bytes long.
Data: < Z” Æ `f Æ > 10 5A 94 06 C6 01 00 00 00 60 66 08 C6 01 00 00
{264} normal block at 0x000001C606945BA0, 16 bytes long.
Data: <`f” Æ > 60 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C606946050, 16 bytes long.
Data: <8f” Æ > 38 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C60693FFD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001C606945C90, 16 bytes long.
Data: < f” Æ > 10 66 94 06 C6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C606946610, 992 bytes long.
Data: < \” Æ Ðÿ“ Æ > 90 5C 94 06 C6 01 00 00 D0 FF 93 06 C6 01 00 00
{96} normal block at 0x000001C60693F850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001C60693DED0, 16 bytes long.
Data: <° “ Æ > B0 05 93 06 C6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001C6069305B0, 40 bytes long.
Data: <ÐÞ“ Æ Pø“ Æ > D0 DE 93 06 C6 01 00 00 50 F8 93 06 C6 01 00 00
{73} normal block at 0x000001C60693DA20, 16 bytes long.
Data: < ê>á÷ > 80 EA 3E E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C60693E150, 16 bytes long.
Data: <@é>á÷ > 40 E9 3E E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C60693DD40, 16 bytes long.
Data: <øW;á÷ > F8 57 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C60693D9D0, 16 bytes long.
Data: <ØW;á÷ > D8 57 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C60693DCF0, 16 bytes long.
Data: <P ;á÷ > 50 04 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C60693D3E0, 16 bytes long.
Data: <0 ;á÷ > 30 04 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C60693DCA0, 16 bytes long.
Data: <à ;á÷ > E0 02 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C60693D390, 16 bytes long.
Data: < ;á÷ > 10 04 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C60693DB60, 16 bytes long.
Data: <p ;á÷ > 70 04 3B E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C60693DB10, 16 bytes long.
Data: < À9á÷ > 18 C0 39 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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