Task 38619031

Name HIF2A_2_A18_A22_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND6695_0
Workunit 31570439
Created 18 Apr 2026, 18:02:09 UTC
Sent 18 Apr 2026, 18:02:18 UTC
Report deadline 23 Apr 2026, 18:02:18 UTC
Received 19 Apr 2026, 7:37:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 2 hours 52 min 41 sec
CPU time 2 hours 36 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.87 MB
Peak swap size 9.54 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:43:46 (13008): wrapper (7.9.26016): starting
13:43:46 (13008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
13:43:47 (13008): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:43:47 (13008): 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\1\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\1\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
16:35:29 (13008): C:/Windows/system32/cmd.exe exited; CPU time 9395.125000
16:35:29 (13008): 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: 199598273 bytes.
Dumping objects ->
{3835367} normal block at 0x0000022846F5F6E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x0000022846F5ED40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x0000022846F5F670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x0000022846F5F600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x0000022846F5EA30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x000002284AA4AD00, 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) : {3835279} normal block at 0x0000022846F56770, 8 bytes long.
 Data: <  LG(   > 00 00 4C 47 28 02 00 00 
{3834065} normal block at 0x0000022846F57030, 8 bytes long.
 Data: <P  G(   > 50 EB 02 47 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022846F41270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022846F42750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000022846F5C670, 16 bytes long.
 Data: <&#184;&#183; F(           > B8 B7 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022846F5C620, 16 bytes long.
 Data: < &#183; F(           > 90 B7 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022846F53E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000022846F5BBD0, 16 bytes long.
 Data: <h&#183; F(           > 68 B7 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022846F5C5D0, 16 bytes long.
 Data: <@&#183; F(           > 40 B7 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022846F5C490, 16 bytes long.
 Data: < &#183; F(           > 18 B7 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022846F5C850, 16 bytes long.
 Data: < &#182; F(           > F0 B6 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022846F55EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000022846F5BCC0, 16 bytes long.
 Data: <&#200;&#177; F(           > C8 B1 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022846F541B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000022846F5C800, 16 bytes long.
 Data: < &#177; F(           > A0 B1 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022846F5C580, 16 bytes long.
 Data: <x&#177; F(           > 78 B1 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022846F5C7B0, 16 bytes long.
 Data: <P&#177; F(           > 50 B1 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022846F5BEA0, 16 bytes long.
 Data: <(&#177; F(           > 28 B1 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022846F5BE50, 16 bytes long.
 Data: < &#177; F(           > 00 B1 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022846F5C530, 16 bytes long.
 Data: <&#216;&#176; F(           > D8 B0 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022846F54BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000022846F5C440, 16 bytes long.
 Data: <&#176;&#176; F(           > B0 B0 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022846F5B0B0, 320 bytes long.
 Data: <@&#196; F(   &#208;K F(   > 40 C4 F5 46 28 02 00 00 D0 4B F5 46 28 02 00 00 
{278} normal block at 0x0000022846F5B9F0, 16 bytes long.
 Data: <&#208;&#182; F(           > D0 B6 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022846F5BC70, 16 bytes long.
 Data: <&#168;&#182; F(           > A8 B6 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022846F53EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000022846F5C350, 16 bytes long.
 Data: < &#182; F(           > 80 B6 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022846F54690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000022846F5C3A0, 16 bytes long.
 Data: <&#200;&#181; F(           > C8 B5 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022846F5C3F0, 16 bytes long.
 Data: < &#181; F(           > A0 B5 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022846F5C4E0, 16 bytes long.
 Data: <x&#181; F(           > 78 B5 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022846F56860, 16 bytes long.
 Data: <P&#181; F(           > 50 B5 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022846F56590, 16 bytes long.
 Data: <(&#181; F(           > 28 B5 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022846F571C0, 16 bytes long.
 Data: < &#181; F(           > 00 B5 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022846F56AE0, 16 bytes long.
 Data: <`_ F(           > 60 5F F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022846F55F60, 40 bytes long.
 Data: < j F(    &#173;&#164;J(   > E0 6A F5 46 28 02 00 00 00 AD A4 4A 28 02 00 00 
{264} normal block at 0x0000022846F570D0, 16 bytes long.
 Data: < &#180; F(           > E0 B4 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022846F56950, 16 bytes long.
 Data: <&#184;&#180; F(           > B8 B4 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022846F53DF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000022846F56FE0, 16 bytes long.
 Data: < &#180; F(           > 90 B4 F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022846F5B490, 992 bytes long.
 Data: < o F(    = F(   > E0 6F F5 46 28 02 00 00 F0 3D F5 46 28 02 00 00 
{96} normal block at 0x0000022846F548D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000022846F56C70, 16 bytes long.
 Data: < ^ F(           > 10 5E F5 46 28 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022846F55E10, 40 bytes long.
 Data: <pl F(   &#208;H F(   > 70 6C F5 46 28 02 00 00 D0 48 F5 46 28 02 00 00 
{71} normal block at 0x0000022846F56B80, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022846F56B30, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022846F56BD0, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022846F56E00, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022846F56540, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022846F57490, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022846F56DB0, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022846F573A0, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022846F57300, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022846F56CC0, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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