Task 38583240
| Name | HIF2A_A08_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND3707_0 |
| Workunit | 31547404 |
| Created | 13 Dec 2025, 23:18:51 UTC |
| Sent | 13 Dec 2025, 23:18:58 UTC |
| Report deadline | 18 Dec 2025, 23:18:58 UTC |
| Received | 15 Dec 2025, 0:36:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648003 |
| Run time | 4 hours 1 min 45 sec |
| CPU time | 4 hours 1 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,039.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 505.96 MB |
| Peak swap size | 12.59 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:02:29 (13076): wrapper (7.9.26016): starting
21:02:29 (13076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
21:02:31 (13076): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:31 (13076): 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 'D:\Boinc\slots\12\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 'D:\Boinc\slots\12\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) : {3835171} normal block at 0x000001C7667DD250, 8 bytes long.
Data: < f > 00 00 C7 66 C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001C7667CD480, 1080 bytes long.
Data: < > 8C 1A 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C7667D0D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:34:55 (15100): wrapper (7.9.26016): starting
22:34:55 (15100): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\Boinc\slots\12\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1518} normal block at 0x0000017575325BC0, 8 bytes long.
Data: < .uu > 00 00 2E 75 75 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000017575326500, 1080 bytes long.
Data: < ; > BC 3B 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
22:50:27 (14084): wrapper (7.9.26016): starting
22:50:27 (14084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\Boinc\slots\12\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1518} normal block at 0x000001B7A0BA5230, 8 bytes long.
Data: < > 00 00 0D A1 B7 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001B7A0BA6520, 1080 bytes long.
Data: < 4 > 8C 34 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
23:19:22 (15640): wrapper (7.9.26016): starting
23:19:22 (15640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\Boinc\slots\12\tmp existe d‚j….
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
01:18:13 (15640): C:/Windows/system32/cmd.exe exited; CPU time 7328.578125
01:18:13 (15640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 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: 107249721 bytes.
Dumping objects ->
{1607} normal block at 0x0000025C908947F0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1596} normal block at 0x0000025C908912D0, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1585} normal block at 0x0000025C908908B0, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{1574} normal block at 0x0000025C90890AF0, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1563} normal block at 0x0000025C908906D0, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1532} normal block at 0x0000025C90894B70, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1521} normal block at 0x0000025C9087B280, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1518} normal block at 0x0000025C908957A0, 8 bytes long.
Data: < \ > 00 00 D3 90 5C 02 00 00
{906} normal block at 0x0000025C9087BE20, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000025C90895FC0, 8 bytes long.
Data: <@e \ > 40 65 89 90 5C 02 00 00
{295} normal block at 0x0000025C90881730, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000025C90895BB0, 16 bytes long.
Data: <Hd \ > 48 64 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025C90895C50, 16 bytes long.
Data: < d \ > 20 64 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025C90891270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000025C90895750, 16 bytes long.
Data: < c \ > F8 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025C90895700, 16 bytes long.
Data: < c \ > D0 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025C908955C0, 16 bytes long.
Data: < c \ > A8 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025C90895160, 16 bytes long.
Data: < c \ > 80 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025C90894630, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000025C908956B0, 16 bytes long.
Data: < \ > C8 04 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025C908909D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000025C90895DE0, 16 bytes long.
Data: < \ > A0 04 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025C90895520, 16 bytes long.
Data: <x \ > 78 04 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025C90895A70, 16 bytes long.
Data: <P \ > 50 04 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025C90895F20, 16 bytes long.
Data: <( \ > 28 04 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025C90895480, 16 bytes long.
Data: < \ > 00 04 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025C90895430, 16 bytes long.
Data: < \ > D8 03 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025C90890610, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000025C90895610, 16 bytes long.
Data: < \ > B0 03 88 90 5C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025C908803B0, 320 bytes long.
Data: < V \ \ > 10 56 89 90 5C 02 00 00 10 06 89 90 5C 02 00 00
{274} normal block at 0x0000025C90895570, 16 bytes long.
Data: <`c \ > 60 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025C908953E0, 16 bytes long.
Data: <8c \ > 38 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025C90891210, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000025C90895C00, 16 bytes long.
Data: < c \ > 10 63 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025C908911B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000025C90895D40, 16 bytes long.
Data: <Xb \ > 58 62 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025C908952A0, 16 bytes long.
Data: <0b \ > 30 62 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025C90895ED0, 16 bytes long.
Data: < b \ > 08 62 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025C90895250, 16 bytes long.
Data: < a \ > E0 61 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025C90895E80, 16 bytes long.
Data: < a \ > B8 61 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025C90895390, 16 bytes long.
Data: < a \ > 90 61 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025C90896010, 16 bytes long.
Data: < K \ > E0 4B 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025C90894BE0, 40 bytes long.
Data: < ` \ pK \ > 10 60 89 90 5C 02 00 00 70 4B 89 90 5C 02 00 00
{260} normal block at 0x0000025C90895840, 16 bytes long.
Data: <pa \ > 70 61 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025C90895CA0, 16 bytes long.
Data: <Ha \ > 48 61 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025C908907F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000025C90895A20, 16 bytes long.
Data: < a \ > 20 61 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000025C90896120, 992 bytes long.
Data: < Z \ \ > 20 5A 89 90 5C 02 00 00 F0 07 89 90 5C 02 00 00
{92} normal block at 0x0000025C90890550, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000025C9088DBC0, 16 bytes long.
Data: < \ > 80 04 89 90 5C 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000025C90890480, 40 bytes long.
Data: < \ P \ > C0 DB 88 90 5C 02 00 00 50 05 89 90 5C 02 00 00
{69} normal block at 0x0000025C9088D9E0, 16 bytes long.
Data: < b > 80 EA CA 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025C9088D3A0, 16 bytes long.
Data: <@ b > 40 E9 CA 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025C9088DAD0, 16 bytes long.
Data: < W b > F8 57 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025C9088D8A0, 16 bytes long.
Data: < W b > D8 57 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025C9088D4E0, 16 bytes long.
Data: <P b > 50 04 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025C9088D760, 16 bytes long.
Data: <0 b > 30 04 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025C9088D300, 16 bytes long.
Data: < b > E0 02 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025C9088D670, 16 bytes long.
Data: < b > 10 04 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025C9088CFE0, 16 bytes long.
Data: <p b > 70 04 C7 62 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025C9088CEA0, 16 bytes long.
Data: < b > 18 C0 C5 62 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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