Task 38581826

Name HIF2A_A26_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1170_0
Workunit 31546239
Created 12 Dec 2025, 15:55:05 UTC
Sent 12 Dec 2025, 15:55:09 UTC
Report deadline 17 Dec 2025, 15:55:09 UTC
Received 12 Dec 2025, 21:55:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 2 hours 51 min 57 sec
CPU time 2 hours 51 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.97 MB
Peak swap size 9.68 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
19:53:32 (36656): wrapper (7.9.26016): starting
19:53:32 (36656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A07_0.pdb
QB_A26_A07_0.xml
QB_A26_A07_equil.pdb
QB_A26_A07.inpcrd
QB_A26_A07_input.yaml
QB_A26_A07_mdlambda.pdb
QB_A26_A07_min.pdb
QB_A26_A07_npt.pdb
QB_A26_A07.pdb
QB_A26_A07.prmtop
QB_A26_A07_sys.xml
QB_A26_A07_therm.pdb
run.bat
run.sh
19:53:33 (36656): Library/usr/bin/tar.exe exited; CPU time 0.375000
19:53:33 (36656): 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) : {3835560} normal block at 0x0000019DEC61D110, 8 bytes long.
 Data: <  ]     > 00 00 5D EC 9D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000019DEE2CEB70, 1080 bytes long.
 Data: < v              > DC 76 00 00 CD CD CD CD B4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019DEC612210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:37:58 (20716): wrapper (7.9.26016): starting
20:37:58 (20716): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:54:19 (20716): C:/Windows/system32/cmd.exe exited; CPU time 8374.359375
22:54:19 (20716): 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: 145359193 bytes.
Dumping objects ->
{3850332} normal block at 0x00000280C203D3E0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850321} normal block at 0x00000280C203D7D0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850310} normal block at 0x00000280C0454E40, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3850299} normal block at 0x00000280C0454C80, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850288} normal block at 0x00000280C0455310, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3850257} normal block at 0x00000280C208AE30, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3850246} normal block at 0x00000280C2034870, 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) : {3850243} normal block at 0x00000280C044D8F0, 8 bytes long.
 Data: <  ?&#192;    > 00 00 3F C0 80 02 00 00 
{3849416} normal block at 0x00000280C2034770, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848638} normal block at 0x00000280C044D850, 8 bytes long.
 Data: <&#192;; &#194;    > C0 3B 0E C2 80 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000280C0441610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000280C0442210, 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 0x00000280C04566A0, 16 bytes long.
 Data: <xkE&#192;            > 78 6B 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000280C0455A70, 16 bytes long.
 Data: <PkE&#192;            > 50 6B 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000280C0451600, 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 0x00000280C0455ED0, 16 bytes long.
 Data: <(kE&#192;            > 28 6B 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000280C04567E0, 16 bytes long.
 Data: < kE&#192;            > 00 6B 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000280C0455CF0, 16 bytes long.
 Data: <&#216;jE&#192;            > D8 6A 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000280C0455F20, 16 bytes long.
 Data: <&#176;jE&#192;            > B0 6A 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000280C0454F90, 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 0x00000280C0456380, 16 bytes long.
 Data: <X D&#192;            > 58 08 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000280C0451780, 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 0x00000280C04562E0, 16 bytes long.
 Data: <0 D&#192;            > 30 08 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000280C0456010, 16 bytes long.
 Data: <  D&#192;            > 08 08 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000280C0455D40, 16 bytes long.
 Data: <&#224; D&#192;            > E0 07 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000280C0455D90, 16 bytes long.
 Data: <&#184; D&#192;            > B8 07 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000280C0455F70, 16 bytes long.
 Data: <  D&#192;            > 90 07 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000280C0455B10, 16 bytes long.
 Data: <h D&#192;            > 68 07 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000280C0451480, 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 0x00000280C0456290, 16 bytes long.
 Data: <@ D&#192;            > 40 07 44 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000280C0440740, 320 bytes long.
 Data: < bE&#192;      E&#192;    > 90 62 45 C0 80 02 00 00 80 14 45 C0 80 02 00 00 
{273} normal block at 0x00000280C0455930, 16 bytes long.
 Data: < jE&#192;            > 90 6A 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000280C04558E0, 16 bytes long.
 Data: <hjE&#192;            > 68 6A 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000280C04515A0, 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 0x00000280C0456330, 16 bytes long.
 Data: <@jE&#192;            > 40 6A 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000280C0451180, 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 0x00000280C0455E30, 16 bytes long.
 Data: < iE&#192;            > 88 69 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000280C0455C00, 16 bytes long.
 Data: <`iE&#192;            > 60 69 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000280C04559D0, 16 bytes long.
 Data: <8iE&#192;            > 38 69 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000280C0455B60, 16 bytes long.
 Data: < iE&#192;            > 10 69 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000280C0456560, 16 bytes long.
 Data: <&#232;hE&#192;            > E8 68 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000280C0455DE0, 16 bytes long.
 Data: <&#192;hE&#192;            > C0 68 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000280C0456470, 16 bytes long.
 Data: < OE&#192;            > 20 4F 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000280C0454F20, 40 bytes long.
 Data: <pdE&#192;    0&#174; &#194;    > 70 64 45 C0 80 02 00 00 30 AE 08 C2 80 02 00 00 
{259} normal block at 0x00000280C0455CA0, 16 bytes long.
 Data: <&#160;hE&#192;            > A0 68 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000280C04565B0, 16 bytes long.
 Data: <xhE&#192;            > 78 68 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000280C0451C60, 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 0x00000280C04560B0, 16 bytes long.
 Data: <PhE&#192;            > 50 68 45 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000280C0456850, 992 bytes long.
 Data: <&#176;`E&#192;    ` E&#192;    > B0 60 45 C0 80 02 00 00 60 1C 45 C0 80 02 00 00 
{91} normal block at 0x00000280C0451420, 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 0x00000280C044D8A0, 16 bytes long.
 Data: <p&#239;C&#192;            > 70 EF 43 C0 80 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000280C043EF70, 40 bytes long.
 Data: <&#160;&#216;D&#192;      E&#192;    > A0 D8 44 C0 80 02 00 00 20 14 45 C0 80 02 00 00 
{68} normal block at 0x00000280C044D3F0, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000280C044D670, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000280C044D7B0, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000280C044DCB0, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000280C044DC60, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000280C044DAD0, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000280C044DDA0, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000280C044D710, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000280C044D490, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000280C044D4E0, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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