Task 38618876

Name HIF2A_2_A28_A08_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1562_0
Workunit 31570305
Created 18 Apr 2026, 16:34:39 UTC
Sent 18 Apr 2026, 16:34:45 UTC
Report deadline 23 Apr 2026, 16:34:45 UTC
Received 19 Apr 2026, 6:16:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 2 hours 8 min 37 sec
CPU time 2 hours 8 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.93 MB
Peak swap size 12.56 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:21:45 (20820): wrapper (7.9.26016): starting
06:21:45 (20820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
06:21:46 (20820): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:46 (20820): 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\2\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\2\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
08:22:37 (20820): C:/Windows/system32/cmd.exe exited; CPU time 7717.593750
08:22:37 (20820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 96550517 bytes.
Dumping objects ->
{3835332} normal block at 0x000002B8DD8108B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000002B8DD811480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000002B8DD811330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000002B8DD8112C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002B8DD811090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000002B8DD8BE0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002B8DBD02A70, 160 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) : {3835243} normal block at 0x000002B8DBCF7650, 8 bytes long.
 Data: <  &#197;&#219;&#184;   > 00 00 C5 DB B8 02 00 00 
{3834597} normal block at 0x000002B8DBD03090, 160 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 0x000002B8DBCF77E0, 8 bytes long.
 Data: <&#160;&#192; &#221;&#184;   > A0 C0 9D DD B8 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B8DBD035B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B8DBD044F0, 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 0x000002B8DBD04730, 16 bytes long.
 Data: < Z&#208;&#219;&#184;           > 88 5A D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B8DBD04640, 16 bytes long.
 Data: <`Z&#208;&#219;&#184;           > 60 5A D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B8DBCFE710, 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 0x000002B8DBD05540, 16 bytes long.
 Data: <8Z&#208;&#219;&#184;           > 38 5A D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B8DBD04B90, 16 bytes long.
 Data: < Z&#208;&#219;&#184;           > 10 5A D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B8DBD054A0, 16 bytes long.
 Data: <&#232;Y&#208;&#219;&#184;           > E8 59 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B8DBD05220, 16 bytes long.
 Data: <&#192;Y&#208;&#219;&#184;           > C0 59 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B8DBCFC310, 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 0x000002B8DBD04D70, 16 bytes long.
 Data: < D&#208;&#219;&#184;           > 88 44 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B8DBCFE650, 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 0x000002B8DBD051D0, 16 bytes long.
 Data: <`D&#208;&#219;&#184;           > 60 44 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B8DBD04960, 16 bytes long.
 Data: <8D&#208;&#219;&#184;           > 38 44 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B8DBD05180, 16 bytes long.
 Data: < D&#208;&#219;&#184;           > 10 44 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B8DBD048C0, 16 bytes long.
 Data: <&#232;C&#208;&#219;&#184;           > E8 43 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B8DBD04820, 16 bytes long.
 Data: <&#192;C&#208;&#219;&#184;           > C0 43 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B8DBD05450, 16 bytes long.
 Data: < C&#208;&#219;&#184;           > 98 43 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B8DBCFDB70, 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 0x000002B8DBD04FF0, 16 bytes long.
 Data: <pC&#208;&#219;&#184;           > 70 43 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B8DBD04370, 320 bytes long.
 Data: <&#240;O&#208;&#219;&#184;   p&#219;&#207;&#219;&#184;   > F0 4F D0 DB B8 02 00 00 70 DB CF DB B8 02 00 00 
{279} normal block at 0x000002B8DBD04C30, 16 bytes long.
 Data: <&#160;Y&#208;&#219;&#184;           > A0 59 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B8DBD05090, 16 bytes long.
 Data: <xY&#208;&#219;&#184;           > 78 59 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B8DBCFDE10, 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 0x000002B8DBD05400, 16 bytes long.
 Data: <PY&#208;&#219;&#184;           > 50 59 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B8DBCFE5F0, 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 0x000002B8DBD045F0, 16 bytes long.
 Data: < X&#208;&#219;&#184;           > 98 58 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B8DBD04FA0, 16 bytes long.
 Data: <pX&#208;&#219;&#184;           > 70 58 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B8DBD04AF0, 16 bytes long.
 Data: <HX&#208;&#219;&#184;           > 48 58 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B8DBD05310, 16 bytes long.
 Data: < X&#208;&#219;&#184;           > 20 58 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B8DBD050E0, 16 bytes long.
 Data: <&#248;W&#208;&#219;&#184;           > F8 57 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B8DBD05040, 16 bytes long.
 Data: <&#208;W&#208;&#219;&#184;           > D0 57 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B8DBD046E0, 16 bytes long.
 Data: <&#176;&#197;&#207;&#219;&#184;           > B0 C5 CF DB B8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B8DBCFC5B0, 40 bytes long.
 Data: <&#224;F&#208;&#219;&#184;   &#192;&#224;&#139;&#221;&#184;   > E0 46 D0 DB B8 02 00 00 C0 E0 8B DD B8 02 00 00 
{265} normal block at 0x000002B8DBD04D20, 16 bytes long.
 Data: <&#176;W&#208;&#219;&#184;           > B0 57 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B8DBD047D0, 16 bytes long.
 Data: < W&#208;&#219;&#184;           > 88 57 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B8DBCFDBD0, 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 0x000002B8DBD05130, 16 bytes long.
 Data: <`W&#208;&#219;&#184;           > 60 57 D0 DB B8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B8DBD05760, 992 bytes long.
 Data: <0Q&#208;&#219;&#184;   &#208;&#219;&#207;&#219;&#184;   > 30 51 D0 DB B8 02 00 00 D0 DB CF DB B8 02 00 00 
{97} normal block at 0x000002B8DBCFE8F0, 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 0x000002B8DBCF8140, 16 bytes long.
 Data: < &#199;&#207;&#219;&#184;           > 00 C7 CF DB B8 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B8DBCFC700, 40 bytes long.
 Data: <@ &#207;&#219;&#184;   &#240;&#232;&#207;&#219;&#184;   > 40 81 CF DB B8 02 00 00 F0 E8 CF DB B8 02 00 00 
{74} normal block at 0x000002B8DBCF8000, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B8DBCF7F60, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B8DBCF7BA0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B8DBCF8320, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B8DBCF8370, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B8DBCF7E20, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B8DBCF8230, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B8DBCF7830, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B8DBCF75B0, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B8DBCF7A10, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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