Task 38615316

Name HIF2A_2_A39_A31_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND5151_0
Workunit 31567617
Created 17 Apr 2026, 16:48:33 UTC
Sent 17 Apr 2026, 17:01:47 UTC
Report deadline 22 Apr 2026, 17:01:47 UTC
Received 17 Apr 2026, 21:40:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 14 min 14 sec
CPU time 2 hours 14 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.46 MB
Peak swap size 9.58 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:28:23 (3700): wrapper (7.9.26016): starting
12:28:23 (3700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
12:28:24 (3700): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:28:24 (3700): 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
14:40:34 (3700): C:/Windows/system32/cmd.exe exited; CPU time 8054.531250
14:40:34 (3700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 188988677 bytes.
Dumping objects ->
{3835428} normal block at 0x000001EEAD866120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001EEAD866200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000001EEAD866580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000001EEAD866270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001EEAD8660B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x000001EEAF686630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x000001EEAD85DC90, 8 bytes long.
 Data: <  ~&#173;&#238;   > 00 00 7E AD EE 01 00 00 
{3833957} normal block at 0x000001EEAD85D060, 8 bytes long.
 Data: <&#192;En&#175;&#238;   > C0 45 6E AF EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EEAD851250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EEAD852700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EEAD865190, 16 bytes long.
 Data: <8]&#134;&#173;&#238;           > 38 5D 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEAD864D80, 16 bytes long.
 Data: < ]&#134;&#173;&#238;           > 10 5D 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEAD8611B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EEAD864D30, 16 bytes long.
 Data: <&#232;\&#134;&#173;&#238;           > E8 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEAD864BA0, 16 bytes long.
 Data: <&#192;\&#134;&#173;&#238;           > C0 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEAD865000, 16 bytes long.
 Data: < \&#134;&#173;&#238;           > 98 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEAD864B50, 16 bytes long.
 Data: <p\&#134;&#173;&#238;           > 70 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EEAD865FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EEAD864E20, 16 bytes long.
 Data: <  &#133;&#173;&#238;           > 18 07 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEAD860A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EEAD865460, 16 bytes long.
 Data: <&#240; &#133;&#173;&#238;           > F0 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEAD864E70, 16 bytes long.
 Data: <&#200; &#133;&#173;&#238;           > C8 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEAD864CE0, 16 bytes long.
 Data: <&#160; &#133;&#173;&#238;           > A0 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEAD8648D0, 16 bytes long.
 Data: <x &#133;&#173;&#238;           > 78 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEAD864C90, 16 bytes long.
 Data: <P &#133;&#173;&#238;           > 50 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEAD864F10, 16 bytes long.
 Data: <( &#133;&#173;&#238;           > 28 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEAD860DF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EEAD864740, 16 bytes long.
 Data: <  &#133;&#173;&#238;           > 00 06 85 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEAD850600, 320 bytes long.
 Data: <@G&#134;&#173;&#238;   &#240; &#134;&#173;&#238;   > 40 47 86 AD EE 01 00 00 F0 0D 86 AD EE 01 00 00 
{274} normal block at 0x000001EEAD864880, 16 bytes long.
 Data: <P\&#134;&#173;&#238;           > 50 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEAD8655A0, 16 bytes long.
 Data: <(\&#134;&#173;&#238;           > 28 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EEAD861150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EEAD864AB0, 16 bytes long.
 Data: < \&#134;&#173;&#238;           > 00 5C 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEAD860A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EEAD865550, 16 bytes long.
 Data: <H[&#134;&#173;&#238;           > 48 5B 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEAD865280, 16 bytes long.
 Data: < [&#134;&#173;&#238;           > 20 5B 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEAD865320, 16 bytes long.
 Data: <&#248;Z&#134;&#173;&#238;           > F8 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEAD864C40, 16 bytes long.
 Data: <&#208;Z&#134;&#173;&#238;           > D0 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEAD865500, 16 bytes long.
 Data: <&#168;Z&#134;&#173;&#238;           > A8 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEAD864F60, 16 bytes long.
 Data: < Z&#134;&#173;&#238;           > 80 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEAD864A60, 16 bytes long.
 Data: <0&#210;&#132;&#173;&#238;           > 30 D2 84 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEAD84D230, 40 bytes long.
 Data: <`J&#134;&#173;&#238;   0fh&#175;&#238;   > 60 4A 86 AD EE 01 00 00 30 66 68 AF EE 01 00 00 
{260} normal block at 0x000001EEAD864BF0, 16 bytes long.
 Data: <`Z&#134;&#173;&#238;           > 60 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEAD8654B0, 16 bytes long.
 Data: <8Z&#134;&#173;&#238;           > 38 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EEAD860E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EEAD864FB0, 16 bytes long.
 Data: < Z&#134;&#173;&#238;           > 10 5A 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EEAD865A10, 992 bytes long.
 Data: <&#176;O&#134;&#173;&#238;   P &#134;&#173;&#238;   > B0 4F 86 AD EE 01 00 00 50 0E 86 AD EE 01 00 00 
{92} normal block at 0x000001EEAD8608B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EEAD85D150, 16 bytes long.
 Data: <0 &#134;&#173;&#238;           > 30 06 86 AD EE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EEAD860630, 40 bytes long.
 Data: <P&#209;&#133;&#173;&#238;   &#176; &#134;&#173;&#238;   > 50 D1 85 AD EE 01 00 00 B0 08 86 AD EE 01 00 00 
{69} normal block at 0x000001EEAD85CFC0, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEAD85CF70, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEAD85D100, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEAD85D9C0, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEAD85D290, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEAD85DBF0, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEAD85D010, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEAD85D5B0, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEAD85D560, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EEAD85DAB0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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