Task 38583428

Name HIF2A_A36_A09_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0265_0
Workunit 31547563
Created 14 Dec 2025, 4:48:48 UTC
Sent 14 Dec 2025, 4:48:53 UTC
Report deadline 19 Dec 2025, 4:48:53 UTC
Received 15 Dec 2025, 0:39:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648095
Run time 2 hours 47 min 38 sec
CPU time 2 hours 47 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.53 MB
Peak swap size 6.53 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:42:53 (3652): wrapper (7.9.26016): starting
15:42:53 (3652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
15:42:54 (3652): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:42:54 (3652): 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 'C:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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
18:28:47 (3652): C:/Windows/system32/cmd.exe exited; CPU time 10058.343750
18:28:47 (3652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 130544271 bytes.
Dumping objects ->
{3835566} normal block at 0x000001A8D09262C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001A8D0926170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001A8D0926250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001A8D0925CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001A8D0925FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001A8D26B8090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001A8D090FF50, 235 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) : {3835477} normal block at 0x000001A8D091CCF0, 8 bytes long.
 Data: <  &#220;&#208;&#168;   > 00 00 DC D0 A8 01 00 00 
{3834701} normal block at 0x000001A8D090B5E0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001A8D091D330, 8 bytes long.
 Data: <`>t&#210;&#168;   > 60 3E 74 D2 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A8D0910720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A8D09121A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001A8D0924B00, 16 bytes long.
 Data: <X[&#146;&#208;&#168;           > 58 5B 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A8D0924C40, 16 bytes long.
 Data: <0[&#146;&#208;&#168;           > 30 5B 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8D0920D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001A8D0924AB0, 16 bytes long.
 Data: < [&#146;&#208;&#168;           > 08 5B 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8D09249C0, 16 bytes long.
 Data: <&#224;Z&#146;&#208;&#168;           > E0 5A 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8D0924F60, 16 bytes long.
 Data: <&#184;Z&#146;&#208;&#168;           > B8 5A 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A8D09253C0, 16 bytes long.
 Data: < Z&#146;&#208;&#168;           > 90 5A 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8D09261E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001A8D0924A60, 16 bytes long.
 Data: <h &#145;&#208;&#168;           > 68 03 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A8D0920660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001A8D09246A0, 16 bytes long.
 Data: <@ &#145;&#208;&#168;           > 40 03 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8D0924BF0, 16 bytes long.
 Data: <  &#145;&#208;&#168;           > 18 03 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8D0924B50, 16 bytes long.
 Data: <&#240; &#145;&#208;&#168;           > F0 02 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8D09252D0, 16 bytes long.
 Data: <&#200; &#145;&#208;&#168;           > C8 02 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8D0925370, 16 bytes long.
 Data: <&#160; &#145;&#208;&#168;           > A0 02 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A8D0924650, 16 bytes long.
 Data: <x &#145;&#208;&#168;           > 78 02 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8D09201E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001A8D0924970, 16 bytes long.
 Data: <P &#145;&#208;&#168;           > 50 02 91 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8D0910250, 320 bytes long.
 Data: <pI&#146;&#208;&#168;   &#224; &#146;&#208;&#168;   > 70 49 92 D0 A8 01 00 00 E0 01 92 D0 A8 01 00 00 
{272} normal block at 0x000001A8D0925280, 16 bytes long.
 Data: <pZ&#146;&#208;&#168;           > 70 5A 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A8D0924BA0, 16 bytes long.
 Data: <HZ&#146;&#208;&#168;           > 48 5A 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8D0920840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001A8D0924790, 16 bytes long.
 Data: < Z&#146;&#208;&#168;           > 20 5A 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8D0920A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001A8D0925230, 16 bytes long.
 Data: <hY&#146;&#208;&#168;           > 68 59 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8D0924EC0, 16 bytes long.
 Data: <@Y&#146;&#208;&#168;           > 40 59 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8D09251E0, 16 bytes long.
 Data: < Y&#146;&#208;&#168;           > 18 59 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8D0924510, 16 bytes long.
 Data: <&#240;X&#146;&#208;&#168;           > F0 58 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A8D0924FB0, 16 bytes long.
 Data: <&#200;X&#146;&#208;&#168;           > C8 58 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A8D0924920, 16 bytes long.
 Data: <&#160;X&#146;&#208;&#168;           > A0 58 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A8D09250F0, 16 bytes long.
 Data: <p&#234; &#208;&#168;           > 70 EA 90 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8D090EA70, 40 bytes long.
 Data: <&#240;P&#146;&#208;&#168;     k&#210;&#168;   > F0 50 92 D0 A8 01 00 00 90 80 6B D2 A8 01 00 00 
{258} normal block at 0x000001A8D0925190, 16 bytes long.
 Data: < X&#146;&#208;&#168;           > 80 58 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A8D0924E20, 16 bytes long.
 Data: <XX&#146;&#208;&#168;           > 58 58 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A8D0920300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001A8D09250A0, 16 bytes long.
 Data: <0X&#146;&#208;&#168;           > 30 58 92 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A8D0925830, 992 bytes long.
 Data: <&#160;P&#146;&#208;&#168;     &#146;&#208;&#168;   > A0 50 92 D0 A8 01 00 00 00 03 92 D0 A8 01 00 00 
{90} normal block at 0x000001A8D0920780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001A8D091D470, 16 bytes long.
 Data: <0&#194; &#208;&#168;           > 30 C2 90 D0 A8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A8D090C230, 40 bytes long.
 Data: <p&#212;&#145;&#208;&#168;     &#146;&#208;&#168;   > 70 D4 91 D0 A8 01 00 00 80 07 92 D0 A8 01 00 00 
{67} normal block at 0x000001A8D091D560, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8D091D0B0, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8D091CE80, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8D091D290, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8D091D6F0, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A8D091CC50, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A8D091CE30, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A8D091D650, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A8D091CDE0, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A8D091D420, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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