Task 38624528

Name HIF2A_2_A11_A37_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND0286_2
Workunit 31568903
Created 23 Apr 2026, 3:36:56 UTC
Sent 23 Apr 2026, 3:36:59 UTC
Report deadline 28 Apr 2026, 3:36:59 UTC
Received 23 Apr 2026, 5:14:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 37 min 30 sec
CPU time 1 hours 38 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.19 MB
Peak swap size 12.67 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:37:45 (193964): wrapper (7.9.26016): starting
22:37:45 (193964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
22:37:46 (193964): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:37:46 (193964): 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
00:13:58 (193964): C:/Windows/system32/cmd.exe exited; CPU time 5895.062500
00:13:58 (193964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 129481021 bytes.
Dumping objects ->
{3835311} normal block at 0x000001C52C69C230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001C52C69C0E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001C52C69C070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001C52C69C540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001C52C69C380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001C52E2D2C30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001C52E33FD70, 102 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) : {3835222} normal block at 0x000001C52C5C71E0, 8 bytes long.
 Data: <  &#156;,&#197;   > 00 00 9C 2C C5 01 00 00 
{3834575} normal block at 0x000001C52E33FED0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001C52C5C7230, 8 bytes long.
 Data: <@&#224;i,&#197;   > 40 E0 69 2C C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C52C5B12B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C52C5B1BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C52C5C69D0, 16 bytes long.
 Data: < y\,&#197;           > 08 79 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C52C5C66B0, 16 bytes long.
 Data: <&#224;x\,&#197;           > E0 78 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C52C5C0180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C52C5C68E0, 16 bytes long.
 Data: <&#184;x\,&#197;           > B8 78 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C52C5C6890, 16 bytes long.
 Data: < x\,&#197;           > 90 78 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C52C5C6D40, 16 bytes long.
 Data: <hx\,&#197;           > 68 78 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C52C5C6C50, 16 bytes long.
 Data: <@x\,&#197;           > 40 78 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C52C5C47E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C52C5C6AC0, 16 bytes long.
 Data: <h&#246;Z,&#197;           > 68 F6 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C52C5C0120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C52C5C67A0, 16 bytes long.
 Data: <@&#246;Z,&#197;           > 40 F6 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C52C5C6CF0, 16 bytes long.
 Data: < &#246;Z,&#197;           > 18 F6 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C52C5C6BB0, 16 bytes long.
 Data: <&#240;&#245;Z,&#197;           > F0 F5 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C52C5C6A20, 16 bytes long.
 Data: <&#200;&#245;Z,&#197;           > C8 F5 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C52C5C7280, 16 bytes long.
 Data: <&#160;&#245;Z,&#197;           > A0 F5 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C52C5C72D0, 16 bytes long.
 Data: <x&#245;Z,&#197;           > 78 F5 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C52C5C0600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C52C5C7190, 16 bytes long.
 Data: <P&#245;Z,&#197;           > 50 F5 5A 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C52C5AF550, 320 bytes long.
 Data: < q\,&#197;     \,&#197;   > 90 71 5C 2C C5 01 00 00 00 06 5C 2C C5 01 00 00 
{276} normal block at 0x000001C52C5C70F0, 16 bytes long.
 Data: < x\,&#197;           > 20 78 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C52C5C7050, 16 bytes long.
 Data: <&#248;w\,&#197;           > F8 77 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C52C5C0480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C52C5C6E70, 16 bytes long.
 Data: <&#208;w\,&#197;           > D0 77 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C52C5C0420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C52C5C6F10, 16 bytes long.
 Data: < w\,&#197;           > 18 77 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C52C5C70A0, 16 bytes long.
 Data: <&#240;v\,&#197;           > F0 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C52C5C7140, 16 bytes long.
 Data: <&#200;v\,&#197;           > C8 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C52C5C6FB0, 16 bytes long.
 Data: <&#160;v\,&#197;           > A0 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C52C5C6E20, 16 bytes long.
 Data: <xv\,&#197;           > 78 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C52C5C7500, 16 bytes long.
 Data: <Pv\,&#197;           > 50 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C52C5C74B0, 16 bytes long.
 Data: <pG\,&#197;           > 70 47 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C52C5C4770, 40 bytes long.
 Data: <&#176;t\,&#197;   0,-.&#197;   > B0 74 5C 2C C5 01 00 00 30 2C 2D 2E C5 01 00 00 
{262} normal block at 0x000001C52C5C7370, 16 bytes long.
 Data: <0v\,&#197;           > 30 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C52C5C6F60, 16 bytes long.
 Data: < v\,&#197;           > 08 76 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C52C5C0900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C52C5C7000, 16 bytes long.
 Data: <&#224;u\,&#197;           > E0 75 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C52C5C75E0, 992 bytes long.
 Data: < p\,&#197;    	\,&#197;   > 00 70 5C 2C C5 01 00 00 00 09 5C 2C C5 01 00 00 
{94} normal block at 0x000001C52C5C00C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C52C5C67F0, 16 bytes long.
 Data: < J\,&#197;           > 10 4A 5C 2C C5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C52C5C4A10, 40 bytes long.
 Data: <&#240;g\,&#197;   &#192; \,&#197;   > F0 67 5C 2C C5 01 00 00 C0 00 5C 2C C5 01 00 00 
{71} normal block at 0x000001C52C5BE950, 16 bytes long.
 Data: < &#234; &#164;&#247;           > 80 EA 01 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C52C5BE680, 16 bytes long.
 Data: <@&#233; &#164;&#247;           > 40 E9 01 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C52C5BE8B0, 16 bytes long.
 Data: <&#248;W&#254;&#163;&#247;           > F8 57 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C52C5BE630, 16 bytes long.
 Data: <&#216;W&#254;&#163;&#247;           > D8 57 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C52C5BE5E0, 16 bytes long.
 Data: <P &#254;&#163;&#247;           > 50 04 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C52C5BE860, 16 bytes long.
 Data: <0 &#254;&#163;&#247;           > 30 04 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C52C5BE590, 16 bytes long.
 Data: <&#224; &#254;&#163;&#247;           > E0 02 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C52C5BE810, 16 bytes long.
 Data: <  &#254;&#163;&#247;           > 10 04 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C52C5BE9A0, 16 bytes long.
 Data: <p &#254;&#163;&#247;           > 70 04 FE A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C52C5BE540, 16 bytes long.
 Data: < &#192;&#252;&#163;&#247;           > 18 C0 FC A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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