Task 38584353

Name HIF2A_A41_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND3433_1
Workunit 31546076
Created 17 Dec 2025, 10:53:09 UTC
Sent 17 Dec 2025, 10:53:15 UTC
Report deadline 22 Dec 2025, 10:53:15 UTC
Received 17 Dec 2025, 17:52:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 5 hours 3 min 27 sec
CPU time 5 hours 3 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.45 MB
Peak swap size 9.48 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:00:58 (11248): wrapper (7.9.26016): starting
11:00:58 (11248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
11:01:00 (11248): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:00 (11248): 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\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 'D:\BOINC_DATA\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.
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
16:00:36 (11248): C:/Windows/system32/cmd.exe exited; CPU time 18207.015625
16:00:36 (11248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 402684609 bytes.
Dumping objects ->
{3835327} normal block at 0x00000214D9381090, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835316} normal block at 0x00000214D94C7790, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835305} normal block at 0x00000214D94C7550, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835294} normal block at 0x00000214D94C7610, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835283} normal block at 0x00000214D94C7370, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835252} normal block at 0x00000214D9380A70, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835241} normal block at 0x00000214D94D51F0, 180 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) : {3835238} normal block at 0x00000214D7807500, 8 bytes long.
 Data: <  ~&#215;    > 00 00 7E D7 14 02 00 00 
{3834596} normal block at 0x00000214D94D4B60, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000214D78074B0, 8 bytes long.
 Data: < &#219;&#134;&#215;    > 20 DB 86 D7 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000214D7813060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000214D7813FA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000214D78141E0, 16 bytes long.
 Data: <8Y &#215;            > 38 59 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000214D7814BE0, 16 bytes long.
 Data: < Y &#215;            > 10 59 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000214D780CBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000214D7814EB0, 16 bytes long.
 Data: <&#232;X &#215;            > E8 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000214D7814A50, 16 bytes long.
 Data: <&#192;X &#215;            > C0 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214D7814230, 16 bytes long.
 Data: < X &#215;            > 98 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000214D78140F0, 16 bytes long.
 Data: <pX &#215;            > 70 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000214D780DC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000214D7814E60, 16 bytes long.
 Data: <8? &#215;            > 38 3F 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214D780BEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000214D78145A0, 16 bytes long.
 Data: < ? &#215;            > 10 3F 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214D7814460, 16 bytes long.
 Data: <&#232;> &#215;            > E8 3E 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214D78147D0, 16 bytes long.
 Data: <&#192;> &#215;            > C0 3E 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000214D7814A00, 16 bytes long.
 Data: < > &#215;            > 98 3E 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000214D7814C80, 16 bytes long.
 Data: <p> &#215;            > 70 3E 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214D7814F00, 16 bytes long.
 Data: <H> &#215;            > 48 3E 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214D780C370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000214D78149B0, 16 bytes long.
 Data: < > &#215;            > 20 3E 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214D7813E20, 320 bytes long.
 Data: <&#176;I &#215;    p&#195; &#215;    > B0 49 81 D7 14 02 00 00 70 C3 80 D7 14 02 00 00 
{279} normal block at 0x00000214D7814190, 16 bytes long.
 Data: <PX &#215;            > 50 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214D7814E10, 16 bytes long.
 Data: <(X &#215;            > 28 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214D780C910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000214D7814FF0, 16 bytes long.
 Data: < X &#215;            > 00 58 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214D780C7F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000214D78146E0, 16 bytes long.
 Data: <HW &#215;            > 48 57 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214D7814DC0, 16 bytes long.
 Data: < W &#215;            > 20 57 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214D7814550, 16 bytes long.
 Data: <&#248;V &#215;            > F8 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214D7814C30, 16 bytes long.
 Data: <&#208;V &#215;            > D0 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214D78142D0, 16 bytes long.
 Data: <&#168;V &#215;            > A8 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214D7814500, 16 bytes long.
 Data: < V &#215;            > 80 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214D7814410, 16 bytes long.
 Data: <&#192;&#218; &#215;            > C0 DA 80 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214D780DAC0, 40 bytes long.
 Data: < D &#215;    p 8&#217;    > 10 44 81 D7 14 02 00 00 70 0A 38 D9 14 02 00 00 
{265} normal block at 0x00000214D7814B90, 16 bytes long.
 Data: <`V &#215;            > 60 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000214D7814B40, 16 bytes long.
 Data: <8V &#215;            > 38 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214D780CC10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000214D7814690, 16 bytes long.
 Data: < V &#215;            > 10 56 81 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214D7815610, 992 bytes long.
 Data: < F &#215;     &#204; &#215;    > 90 46 81 D7 14 02 00 00 10 CC 80 D7 14 02 00 00 
{97} normal block at 0x00000214D780CA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000214D7806D80, 16 bytes long.
 Data: < &#220; &#215;            > 10 DC 80 D7 14 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000214D780DC10, 40 bytes long.
 Data: < m &#215;    0&#202; &#215;    > 80 6D 80 D7 14 02 00 00 30 CA 80 D7 14 02 00 00 
{74} normal block at 0x00000214D7807690, 16 bytes long.
 Data: < &#234;&#132;&#253;&#246;           > 80 EA 84 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000214D7806F60, 16 bytes long.
 Data: <@&#233;&#132;&#253;&#246;           > 40 E9 84 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000214D7807320, 16 bytes long.
 Data: <&#248;W &#253;&#246;           > F8 57 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000214D78070F0, 16 bytes long.
 Data: <&#216;W &#253;&#246;           > D8 57 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000214D7807910, 16 bytes long.
 Data: <P  &#253;&#246;           > 50 04 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000214D78070A0, 16 bytes long.
 Data: <0  &#253;&#246;           > 30 04 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000214D78071E0, 16 bytes long.
 Data: <&#224;  &#253;&#246;           > E0 02 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214D7807730, 16 bytes long.
 Data: <   &#253;&#246;           > 10 04 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214D7807410, 16 bytes long.
 Data: <p  &#253;&#246;           > 70 04 81 FD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214D7807640, 16 bytes long.
 Data: < &#192; &#253;&#246;           > 18 C0 7F FD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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