Task 38637912
| Name | MCL1_RE_A42_A22_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND1932_1 |
| Workunit | 31578407 |
| Created | 29 Apr 2026, 22:16:57 UTC |
| Sent | 29 Apr 2026, 22:17:00 UTC |
| Report deadline | 4 May 2026, 22:17:00 UTC |
| Received | 30 Apr 2026, 16:51:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648619 |
| Run time | 2 hours 19 min 43 sec |
| CPU time | 2 hours 19 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,555.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 450.57 MB |
| Peak swap size | 9.64 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:19:18 (26860): wrapper (7.9.26016): starting
15:19:18 (26860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
15:19:19 (26860): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:19:19 (26860): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835561} normal block at 0x000001C567C6B940, 8 bytes long.
Data: < g > 00 00 C2 67 C5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001C567C5DC10, 1080 bytes long.
Data: < e > E4 65 00 00 CD CD CD CD F0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C567C61000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:23:17 (29508): wrapper (7.9.26016): starting
17:23:17 (29508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850244} normal block at 0x000002850127B7B0, 8 bytes long.
Data: < > 00 00 92 01 85 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000002850126DC10, 1080 bytes long.
Data: < p > A8 70 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028501271A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:41:11 (6944): wrapper (7.9.26016): starting
17:41:11 (6944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:50:07 (6944): C:/Windows/system32/cmd.exe exited; CPU time 4209.859375
18:50:07 (6944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 70002695 bytes.
Dumping objects ->
{3850333} normal block at 0x000001DEAEB8FEB0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850322} normal block at 0x000001DEAEB8FDD0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850311} normal block at 0x000001DEACF14EB0, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3850300} normal block at 0x000001DEACF14DD0, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850289} normal block at 0x000001DEACF154D0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3850258} normal block at 0x000001DEAEBD8D10, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850247} normal block at 0x000001DEAEB86A50, 195 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) : {3850244} normal block at 0x000001DEACF0ABD0, 8 bytes long.
Data: < —®Þ > 00 00 97 AE DE 01 00 00
{3849418} normal block at 0x000001DEAEB86D50, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848640} normal block at 0x000001DEACF0AAE0, 8 bytes long.
Data: < Üï¬Þ > 10 DC EF AC DE 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DEACF17B90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DEACF02040, 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 0x000001DEACF15900, 16 bytes long.
Data: <Èhñ¬Þ > C8 68 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DEACF16350, 16 bytes long.
Data: < hñ¬Þ > A0 68 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DEACF0FAF0, 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 0x000001DEACF15B80, 16 bytes long.
Data: <xhñ¬Þ > 78 68 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DEACF157C0, 16 bytes long.
Data: <Phñ¬Þ > 50 68 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DEACF15F90, 16 bytes long.
Data: <(hñ¬Þ > 28 68 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DEACF163F0, 16 bytes long.
Data: < hñ¬Þ > 00 68 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DEACF15150, 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 0x000001DEACF15EF0, 16 bytes long.
Data: <h÷ï¬Þ > 68 F7 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DEACF0F670, 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 0x000001DEACF16080, 16 bytes long.
Data: <@÷ï¬Þ > 40 F7 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DEACF16490, 16 bytes long.
Data: < ÷ï¬Þ > 18 F7 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DEACF15720, 16 bytes long.
Data: <ðöï¬Þ > F0 F6 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DEACF16300, 16 bytes long.
Data: <Èöï¬Þ > C8 F6 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DEACF16120, 16 bytes long.
Data: < öï¬Þ > A0 F6 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DEACF163A0, 16 bytes long.
Data: <xöï¬Þ > 78 F6 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DEACF0F5B0, 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 0x000001DEACF15BD0, 16 bytes long.
Data: <Pöï¬Þ > 50 F6 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DEACEFF650, 320 bytes long.
Data: <Ð[ñ¬Þ °õð¬Þ > D0 5B F1 AC DE 01 00 00 B0 F5 F0 AC DE 01 00 00
{274} normal block at 0x000001DEACF16440, 16 bytes long.
Data: <àgñ¬Þ > E0 67 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DEACF164E0, 16 bytes long.
Data: <¸gñ¬Þ > B8 67 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DEACF0FD90, 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 0x000001DEACF156D0, 16 bytes long.
Data: < gñ¬Þ > 90 67 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DEACF0F970, 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 0x000001DEACF15810, 16 bytes long.
Data: <Øfñ¬Þ > D8 66 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DEACF160D0, 16 bytes long.
Data: <°fñ¬Þ > B0 66 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DEACF158B0, 16 bytes long.
Data: < fñ¬Þ > 88 66 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DEACF15770, 16 bytes long.
Data: <`fñ¬Þ > 60 66 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DEACF15D10, 16 bytes long.
Data: <8fñ¬Þ > 38 66 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DEACF15680, 16 bytes long.
Data: < fñ¬Þ > 10 66 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DEACF16260, 16 bytes long.
Data: < Sñ¬Þ > 80 53 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DEACF15380, 40 bytes long.
Data: <`bñ¬Þ ½®Þ > 60 62 F1 AC DE 01 00 00 10 8D BD AE DE 01 00 00
{260} normal block at 0x000001DEACF15630, 16 bytes long.
Data: <ðeñ¬Þ > F0 65 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DEACF15B30, 16 bytes long.
Data: <Èeñ¬Þ > C8 65 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DEACF0F550, 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 0x000001DEACF15E00, 16 bytes long.
Data: < eñ¬Þ > A0 65 F1 AC DE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DEACF165A0, 992 bytes long.
Data: < ^ñ¬Þ Põð¬Þ > 00 5E F1 AC DE 01 00 00 50 F5 F0 AC DE 01 00 00
{92} normal block at 0x000001DEACF0FF10, 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 0x000001DEACF0A5E0, 16 bytes long.
Data: <à×ï¬Þ > E0 D7 EF AC DE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001DEACEFD7E0, 40 bytes long.
Data: <à¥ð¬Þ ÿð¬Þ > E0 A5 F0 AC DE 01 00 00 10 FF F0 AC DE 01 00 00
{69} normal block at 0x000001DEACF0A810, 16 bytes long.
Data: < 껥ö > 80 EA BB A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DEACF0A310, 16 bytes long.
Data: <@黥ö > 40 E9 BB A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DEACF0AA90, 16 bytes long.
Data: <øW¸¥ö > F8 57 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DEACF0A950, 16 bytes long.
Data: <ØW¸¥ö > D8 57 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DEACF0A4A0, 16 bytes long.
Data: <P ¸¥ö > 50 04 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DEACF0A540, 16 bytes long.
Data: <0 ¸¥ö > 30 04 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DEACF0B030, 16 bytes long.
Data: <à ¸¥ö > E0 02 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DEACF0B120, 16 bytes long.
Data: < ¸¥ö > 10 04 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DEACF0AA40, 16 bytes long.
Data: <p ¸¥ö > 70 04 B8 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DEACF0B0D0, 16 bytes long.
Data: < À¶¥ö > 18 C0 B6 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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