Task 38582771

Name HIF2A_A41_A08_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4722_0
Workunit 31547032
Created 13 Dec 2025, 11:34:44 UTC
Sent 13 Dec 2025, 11:34:56 UTC
Report deadline 18 Dec 2025, 11:34:56 UTC
Received 13 Dec 2025, 21:08:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611579
Run time 8 hours 48 min 4 sec
CPU time 8 hours 40 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,606.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.67 MB
Peak swap size 7.98 GB
Peak disk usage 3.10 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:22:31 (5220): wrapper (7.9.26016): starting
13:22:31 (5220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A08_0.pdb
QB_A41_A08_0.xml
QB_A41_A08_equil.pdb
QB_A41_A08.inpcrd
QB_A41_A08_input.yaml
QB_A41_A08_mdlambda.pdb
QB_A41_A08_min.pdb
QB_A41_A08_npt.pdb
QB_A41_A08.pdb
QB_A41_A08.prmtop
QB_A41_A08_sys.xml
QB_A41_A08_therm.pdb
run.bat
run.sh
13:22:35 (5220): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:22:35 (5220): 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\10\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\10\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.
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
22:07:45 (5220): C:/Windows/system32/cmd.exe exited; CPU time 31217.296875
22:07:45 (5220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 730571051 bytes.
Dumping objects ->
{3835498} normal block at 0x000002946636F2D0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x00000294664015E0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835476} normal block at 0x0000029466401640, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835465} normal block at 0x0000029466401E20, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835454} normal block at 0x0000029466401C40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835423} normal block at 0x0000029464656140, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835410} normal block at 0x000002946464EC70, 8 bytes long.
 Data: <  _d&#148;   > 00 00 5F 64 94 02 00 00 
{3833971} normal block at 0x000002946464E7C0, 8 bytes long.
 Data: <&#240;[Af&#148;   > F0 5B 41 66 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000029464641D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000029464642ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000029464657C50, 16 bytes long.
 Data: <h&#130;ed&#148;           > 68 82 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000029464657340, 16 bytes long.
 Data: <@&#130;ed&#148;           > 40 82 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000029464651550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000294646573E0, 16 bytes long.
 Data: < &#130;ed&#148;           > 18 82 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000294646575C0, 16 bytes long.
 Data: <&#240; ed&#148;           > F0 81 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029464657B60, 16 bytes long.
 Data: <&#200; ed&#148;           > C8 81 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029464657980, 16 bytes long.
 Data: <&#160; ed&#148;           > A0 81 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029464656290, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000029464657B10, 16 bytes long.
 Data: <&#168;&#255;cd&#148;           > A8 FF 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029464650650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000029464657700, 16 bytes long.
 Data: < &#255;cd&#148;           > 80 FF 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029464657E30, 16 bytes long.
 Data: <X&#255;cd&#148;           > 58 FF 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029464657E80, 16 bytes long.
 Data: <0&#255;cd&#148;           > 30 FF 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000294646576B0, 16 bytes long.
 Data: < &#255;cd&#148;           > 08 FF 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029464657570, 16 bytes long.
 Data: <&#224;&#254;cd&#148;           > E0 FE 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029464657250, 16 bytes long.
 Data: <&#184;&#254;cd&#148;           > B8 FE 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029464650CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000029464657520, 16 bytes long.
 Data: < &#254;cd&#148;           > 90 FE 63 64 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002946463FE90, 320 bytes long.
 Data: < ued&#148;   &#176; ed&#148;   > 20 75 65 64 94 02 00 00 B0 0C 65 64 94 02 00 00 
{281} normal block at 0x0000029464657480, 16 bytes long.
 Data: <  ed&#148;           > 80 81 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029464657DE0, 16 bytes long.
 Data: <X ed&#148;           > 58 81 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000294646513D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000294646574D0, 16 bytes long.
 Data: <0 ed&#148;           > 30 81 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000294646509B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000029464657A70, 16 bytes long.
 Data: <x ed&#148;           > 78 80 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000294646572F0, 16 bytes long.
 Data: <P ed&#148;           > 50 80 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029464657C00, 16 bytes long.
 Data: <( ed&#148;           > 28 80 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029464657890, 16 bytes long.
 Data: <  ed&#148;           > 00 80 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029464657070, 16 bytes long.
 Data: <&#216; ed&#148;           > D8 7F 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000294646570C0, 16 bytes long.
 Data: <&#176; ed&#148;           > B0 7F 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029464657430, 16 bytes long.
 Data: <0eed&#148;           > 30 65 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029464656530, 40 bytes long.
 Data: <0ted&#148;   @aed&#148;   > 30 74 65 64 94 02 00 00 40 61 65 64 94 02 00 00 
{267} normal block at 0x0000029464657020, 16 bytes long.
 Data: <  ed&#148;           > 90 7F 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029464657BB0, 16 bytes long.
 Data: <h ed&#148;           > 68 7F 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000294646506B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000029464657930, 16 bytes long.
 Data: <@ ed&#148;           > 40 7F 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029464657F40, 992 bytes long.
 Data: <0yed&#148;   &#176; ed&#148;   > 30 79 65 64 94 02 00 00 B0 06 65 64 94 02 00 00 
{99} normal block at 0x0000029464650AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002946464E590, 16 bytes long.
 Data: <&#160;eed&#148;           > A0 65 65 64 94 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000294646565A0, 40 bytes long.
 Data: < &#229;dd&#148;   &#208; ed&#148;   > 90 E5 64 64 94 02 00 00 D0 0A 65 64 94 02 00 00 
{76} normal block at 0x000002946464EFE0, 16 bytes long.
 Data: < &#234;_&#171;&#247;           > 80 EA 5F AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002946464E720, 16 bytes long.
 Data: <@&#233;_&#171;&#247;           > 40 E9 5F AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002946464F0D0, 16 bytes long.
 Data: <&#248;W\&#171;&#247;           > F8 57 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002946464E9A0, 16 bytes long.
 Data: <&#216;W\&#171;&#247;           > D8 57 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002946464E9F0, 16 bytes long.
 Data: <P \&#171;&#247;           > 50 04 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002946464F260, 16 bytes long.
 Data: <0 \&#171;&#247;           > 30 04 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002946464E900, 16 bytes long.
 Data: <&#224; \&#171;&#247;           > E0 02 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002946464EE00, 16 bytes long.
 Data: <  \&#171;&#247;           > 10 04 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002946464EB30, 16 bytes long.
 Data: <p \&#171;&#247;           > 70 04 5C AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002946464E770, 16 bytes long.
 Data: < &#192;Z&#171;&#247;           > 18 C0 5A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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