Task 38582884

Name HIF2A_A32_A06_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0510_0
Workunit 31547118
Created 13 Dec 2025, 13:57:19 UTC
Sent 13 Dec 2025, 13:57:24 UTC
Report deadline 18 Dec 2025, 13:57:24 UTC
Received 14 Dec 2025, 7:32:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602112
Run time 5 hours 52 min 43 sec
CPU time 5 hours 28 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,357.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.92 MB
Peak swap size 6.58 GB
Peak disk usage 4.37 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:05:33 (10268): wrapper (7.9.26016): starting
15:05:33 (10268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
15:05:37 (10268): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:05:37 (10268): 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\DATA\slots\1\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\DATA\slots\1\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.
07:34:07 (2608): wrapper (7.9.26016): starting
07:34:07 (2608): 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 "D:\BOINC\DATA\slots\1\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
08:13:57 (2608): C:/Windows/system32/cmd.exe exited; CPU time 2274.781250
08:13:57 (2608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 32243364 bytes.
Dumping objects ->
{3849967} normal block at 0x00000169597363B0, 48 bytes long.
 Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3849956} normal block at 0x000001695B2E4030, 32 bytes long.
 Data: <HOME=D:\BOINC\DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3849945} normal block at 0x000001695B2E3F10, 32 bytes long.
 Data: <TMP=D:\BOINC\DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3849934} normal block at 0x000001695B2E3FD0, 32 bytes long.
 Data: <TEMP=D:\BOINC\DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3849923} normal block at 0x000001695B2E4390, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3849892} normal block at 0x0000016959735BD0, 48 bytes long.
 Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 
{3849881} normal block at 0x000001695B1D0430, 85 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) : {3849878} normal block at 0x0000016959706770, 8 bytes long.
 Data: <   [i   > 00 00 18 5B 69 01 00 00 
{3849237} normal block at 0x000001695B1D0BB0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848628} normal block at 0x00000169597065E0, 8 bytes long.
 Data: <0b.[i   > 30 62 2E 5B 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000016959710F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000169596F5BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000016959712B80, 16 bytes long.
 Data: <X4qYi           > 58 34 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016959712AE0, 16 bytes long.
 Data: <04qYi           > 30 34 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001695970CAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000016959712B30, 16 bytes long.
 Data: < 4qYi           > 08 34 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000169597124F0, 16 bytes long.
 Data: <&#224;3qYi           > E0 33 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000169597129A0, 16 bytes long.
 Data: <&#184;3qYi           > B8 33 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000169597124A0, 16 bytes long.
 Data: < 3qYi           > 90 33 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001695970B400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000016959712900, 16 bytes long.
 Data: <8[oYi           > 38 5B 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001695970CA60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000016959711F00, 16 bytes long.
 Data: < [oYi           > 10 5B 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016959712C20, 16 bytes long.
 Data: <&#232;ZoYi           > E8 5A 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016959712C70, 16 bytes long.
 Data: <&#192;ZoYi           > C0 5A 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016959712A90, 16 bytes long.
 Data: < ZoYi           > 98 5A 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000169597126D0, 16 bytes long.
 Data: <pZoYi           > 70 5A 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016959712BD0, 16 bytes long.
 Data: <HZoYi           > 48 5A 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001695970C940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000016959711FA0, 16 bytes long.
 Data: < ZoYi           > 20 5A 6F 59 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000169596F5A20, 320 bytes long.
 Data: <&#160; qYi   @&#201;pYi   > A0 1F 71 59 69 01 00 00 40 C9 70 59 69 01 00 00 
{268} normal block at 0x0000016959712180, 16 bytes long.
 Data: <p3qYi           > 70 33 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016959712680, 16 bytes long.
 Data: <H3qYi           > 48 33 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001695970CE20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000016959712770, 16 bytes long.
 Data: < 3qYi           > 20 33 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001695970CD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000169597128B0, 16 bytes long.
 Data: <h2qYi           > 68 32 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016959712720, 16 bytes long.
 Data: <@2qYi           > 40 32 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016959712400, 16 bytes long.
 Data: < 2qYi           > 18 32 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016959712A40, 16 bytes long.
 Data: <&#240;1qYi           > F0 31 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016959712540, 16 bytes long.
 Data: <&#200;1qYi           > C8 31 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016959712310, 16 bytes long.
 Data: <&#160;1qYi           > A0 31 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000016959711E10, 16 bytes long.
 Data: <&#208;&#177;pYi           > D0 B1 70 59 69 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001695970B1D0, 40 bytes long.
 Data: <  qYi   &#208;[sYi   > 10 1E 71 59 69 01 00 00 D0 5B 73 59 69 01 00 00 
{254} normal block at 0x00000169597123B0, 16 bytes long.
 Data: < 1qYi           > 80 31 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000016959712860, 16 bytes long.
 Data: <X1qYi           > 58 31 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001695970C6A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000016959712590, 16 bytes long.
 Data: <01qYi           > 30 31 71 59 69 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000016959713130, 992 bytes long.
 Data: < %qYi   &#160;&#198;pYi   > 90 25 71 59 69 01 00 00 A0 C6 70 59 69 01 00 00 
{86} normal block at 0x000001695970C760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000169597067C0, 16 bytes long.
 Data: <&#160;&#182;pYi           > A0 B6 70 59 69 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001695970B6A0, 40 bytes long.
 Data: <&#192;gpYi   `&#199;pYi   > C0 67 70 59 69 01 00 00 60 C7 70 59 69 01 00 00 
{63} normal block at 0x00000169597069A0, 16 bytes long.
 Data: < &#234;&#147;&#185;&#247;           > 80 EA 93 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016959706E50, 16 bytes long.
 Data: <@&#233;&#147;&#185;&#247;           > 40 E9 93 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016959706720, 16 bytes long.
 Data: <&#248;W &#185;&#247;           > F8 57 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016959706B80, 16 bytes long.
 Data: <&#216;W &#185;&#247;           > D8 57 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016959706B30, 16 bytes long.
 Data: <P  &#185;&#247;           > 50 04 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016959707170, 16 bytes long.
 Data: <0  &#185;&#247;           > 30 04 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016959706F90, 16 bytes long.
 Data: <&#224;  &#185;&#247;           > E0 02 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016959706810, 16 bytes long.
 Data: <   &#185;&#247;           > 10 04 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016959707260, 16 bytes long.
 Data: <p  &#185;&#247;           > 70 04 90 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000016959706900, 16 bytes long.
 Data: < &#192;&#142;&#185;&#247;           > 18 C0 8E B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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