Task 38581606
| Name | HIF2A_A26_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6773_2 |
| Workunit | 31545979 |
| Created | 12 Dec 2025, 11:11:25 UTC |
| Sent | 12 Dec 2025, 11:11:31 UTC |
| Report deadline | 17 Dec 2025, 11:11:31 UTC |
| Received | 13 Dec 2025, 0:23:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627975 |
| Run time | 6 hours 52 min 46 sec |
| CPU time | 3 hours 33 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 34,105.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 458.49 MB |
| Peak swap size | 8.14 GB |
| Peak disk usage | 4.31 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:16:02 (112384): wrapper (7.9.26016): starting
06:16:03 (112384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
06:16:07 (112384): Library/usr/bin/tar.exe exited; CPU time 0.093750
06:16:07 (112384): 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_GRC\slots\5\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_GRC\slots\5\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) : {3835304} normal block at 0x00000234E320CDB0, 8 bytes long.
Data: < 4 > 00 00 17 E3 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833955} normal block at 0x00000234E4FE47B0, 1080 bytes long.
Data: <H > 48 E6 03 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000234E3200D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:48:29 (17840): wrapper (7.9.26016): starting
09:48:30 (17840): 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_GRC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x00000236167CE900, 8 bytes long.
Data: < z 6 > 00 00 7A 16 36 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x000002361845E4D0, 1080 bytes long.
Data: <\ H > 5C E1 04 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000236167BF070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:36:15 (16136): wrapper (7.9.26016): starting
10:36:19 (16136): 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_GRC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x0000022261D9D530, 8 bytes long.
Data: < a" > 00 00 D7 61 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x0000022263B041E0, 1080 bytes long.
Data: < > B0 E5 04 00 CD CD CD CD F8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022261D900C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:47:10 (6076): wrapper (7.9.26016): starting
10:47:10 (6076): 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_GRC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x000001ABBFADD580, 8 bytes long.
Data: < > 00 00 A6 BF AB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x000001ABC18148D0, 1080 bytes long.
Data: < ` > 08 83 00 00 CD CD CD CD 60 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001ABBFAD06E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:37:10 (18648): wrapper (7.9.26016): starting
11:37:10 (18648): 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_GRC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x000001F08377CE70, 8 bytes long.
Data: < o > 00 00 6F 83 F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x000001F0855259C0, 1080 bytes long.
Data: < T > E4 C0 04 00 CD CD CD CD 54 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F083771520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:35:40 (319216): wrapper (7.9.26016): starting
13:35:41 (319216): 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_GRC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x000002B41AD7C790, 8 bytes long.
Data: < > 00 00 D2 1A B4 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x000002B41CA94920, 1080 bytes long.
Data: < \ > C0 CC 04 00 CD CD CD CD 5C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002B41AD6FFF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:47:15 (7368): wrapper (7.9.26016): starting
13:47:16 (7368): 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_GRC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849987} normal block at 0x000002190FEACD90, 8 bytes long.
Data: < C > 00 00 43 10 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848638} normal block at 0x000002190FEA1DB0, 1080 bytes long.
Data: < X > BC EF 04 00 CD CD CD CD 58 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002190FEA0790, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:16:04 (27404): wrapper (7.9.26016): starting
16:16:04 (27404): 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_GRC\slots\5\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
19:17:57 (27404): C:/Windows/system32/cmd.exe exited; CPU time 6935.906250
19:17:57 (27404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
554 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: 193531652 bytes.
Dumping objects ->
{3850077} normal block at 0x00000209B080A960, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850066} normal block at 0x00000209AE9D42E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850055} normal block at 0x00000209AE9D43C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850044} normal block at 0x00000209AE9D4660, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850033} normal block at 0x00000209AE9D4350, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850002} normal block at 0x00000209B080A4E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849991} normal block at 0x00000209AEA1F620, 141 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) : {3849987} normal block at 0x00000209AE9CCBE0, 8 bytes long.
Data: < ö® > 00 00 F6 AE 09 02 00 00
{3849306} normal block at 0x00000209AEA20180, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848639} normal block at 0x00000209AE9CD2C0, 8 bytes long.
Data: <@J†° > 40 4A 86 B0 09 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000209AE9BFED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000209AE9C1DA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000209AE9D5A00, 16 bytes long.
Data: < ` ® > 18 60 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000209AE9D4EC0, 16 bytes long.
Data: <ð_ ® > F0 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000209AE9CF940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000209AE9D55F0, 16 bytes long.
Data: <È_ ® > C8 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000209AE9D5BE0, 16 bytes long.
Data: < _ ® > A0 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000209AE9D5410, 16 bytes long.
Data: <x_ ® > 78 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000209AE9D5870, 16 bytes long.
Data: <P_ ® > 50 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000209AE9D4430, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000209AE9D5640, 16 bytes long.
Data: <xå›® > 78 E5 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000209AE9CFB20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000209AE9D5370, 16 bytes long.
Data: <På›® > 50 E5 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000209AE9D5C30, 16 bytes long.
Data: <(å›® > 28 E5 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000209AE9D57D0, 16 bytes long.
Data: < å›® > 00 E5 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000209AE9D50A0, 16 bytes long.
Data: <Øä›® > D8 E4 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000209AE9D4E20, 16 bytes long.
Data: <°ä›® > B0 E4 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000209AE9D4D30, 16 bytes long.
Data: < ä›® > 88 E4 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000209AE9CF580, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000209AE9D58C0, 16 bytes long.
Data: <`ä›® > 60 E4 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000209AE9BE460, 320 bytes long.
Data: <ÀX ® õœ® > C0 58 9D AE 09 02 00 00 80 F5 9C AE 09 02 00 00
{271} normal block at 0x00000209AE9D5820, 16 bytes long.
Data: <0_ ® > 30 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000209AE9D5230, 16 bytes long.
Data: < _ ® > 08 5F 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000209AE9CF7C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000209AE9D5730, 16 bytes long.
Data: <à^ ® > E0 5E 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000209AE9CFC40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000209AE9D5B90, 16 bytes long.
Data: <(^ ® > 28 5E 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000209AE9D59B0, 16 bytes long.
Data: < ^ ® > 00 5E 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000209AE9D4E70, 16 bytes long.
Data: <Ø] ® > D8 5D 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000209AE9D55A0, 16 bytes long.
Data: <°] ® > B0 5D 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000209AE9D56E0, 16 bytes long.
Data: < ] ® > 88 5D 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000209AE9D5960, 16 bytes long.
Data: <`] ® > 60 5D 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000209AE9D5320, 16 bytes long.
Data: < B ® > 00 42 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000209AE9D4200, 40 bytes long.
Data: < S ® ठ° > 20 53 9D AE 09 02 00 00 E0 A4 80 B0 09 02 00 00
{257} normal block at 0x00000209AE9D52D0, 16 bytes long.
Data: <@] ® > 40 5D 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000209AE9D4DD0, 16 bytes long.
Data: < ] ® > 18 5D 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000209AE9CF880, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000209AE9D4D80, 16 bytes long.
Data: <ð\ ® > F0 5C 9D AE 09 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000209AE9D5CF0, 992 bytes long.
Data: < M ® øœ® > 80 4D 9D AE 09 02 00 00 80 F8 9C AE 09 02 00 00
{89} normal block at 0x00000209AE9CF3A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000209AE9CCC30, 16 bytes long.
Data: <@Ö›® > 40 D6 9B AE 09 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000209AE9BD640, 40 bytes long.
Data: <0Ìœ®  óœ® > 30 CC 9C AE 09 02 00 00 A0 F3 9C AE 09 02 00 00
{66} normal block at 0x00000209AE9CD5E0, 16 bytes long.
Data: < êѯ÷ > 80 EA D1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000209AE9CD590, 16 bytes long.
Data: <@éѯ÷ > 40 E9 D1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000209AE9CCF50, 16 bytes long.
Data: <øWί÷ > F8 57 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000209AE9CD540, 16 bytes long.
Data: <ØWί÷ > D8 57 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000209AE9CD450, 16 bytes long.
Data: <P ί÷ > 50 04 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000209AE9CD900, 16 bytes long.
Data: <0 ί÷ > 30 04 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000209AE9CD8B0, 16 bytes long.
Data: <à ί÷ > E0 02 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000209AE9CD6D0, 16 bytes long.
Data: < ί÷ > 10 04 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000209AE9CCB90, 16 bytes long.
Data: <p ί÷ > 70 04 CE AF F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000209AE9CD270, 16 bytes long.
Data: < À̯÷ > 18 C0 CC AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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