Task 38583396

Name HIF2A_A08_A39_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5590_0
Workunit 31547532
Created 14 Dec 2025, 3:45:25 UTC
Sent 14 Dec 2025, 3:45:30 UTC
Report deadline 19 Dec 2025, 3:45:30 UTC
Received 14 Dec 2025, 5:54:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 2 hours 5 min
CPU time 2 hours 5 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.39 MB
Peak swap size 8.05 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:50:19 (16700): wrapper (7.9.26016): starting
04:50:19 (16700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A39_0.pdb
QB_A08_A39_0.xml
QB_A08_A39_equil.pdb
QB_A08_A39.inpcrd
QB_A08_A39_input.yaml
QB_A08_A39_mdlambda.pdb
QB_A08_A39_min.pdb
QB_A08_A39_npt.pdb
QB_A08_A39.pdb
QB_A08_A39.prmtop
QB_A08_A39_sys.xml
QB_A08_A39_therm.pdb
run.bat
run.sh
04:50:20 (16700): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:50:20 (16700): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
06:54:24 (16700): C:/Windows/system32/cmd.exe exited; CPU time 7500.796875
06:54:24 (16700): 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: 143611977 bytes.
Dumping objects ->
{3835220} normal block at 0x000001EE3C14D160, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835209} normal block at 0x000001EE3C14C670, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835198} normal block at 0x000001EE3C14CA60, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835187} normal block at 0x000001EE3C14C830, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835176} normal block at 0x000001EE3C14CEC0, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835145} normal block at 0x000001EE3DE694D0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835134} normal block at 0x000001EE3DE82370, 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) : {3835131} normal block at 0x000001EE3C11DD70, 8 bytes long.
 Data: <   <&#238;   > 00 00 0C 3C EE 01 00 00 
{3834536} normal block at 0x000001EE3DE82A50, 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 0x000001EE3C11E900, 8 bytes long.
 Data: <p&#234; <&#238;   > 70 EA 1F 3C EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EE3C1162C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EE3C114F50, 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 0x000001EE3C129ED0, 16 bytes long.
 Data: <X&#163; <&#238;           > 58 A3 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EE3C1291B0, 16 bytes long.
 Data: <0&#163; <&#238;           > 30 A3 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EE3C1233A0, 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 0x000001EE3C1296B0, 16 bytes long.
 Data: < &#163; <&#238;           > 08 A3 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EE3C129610, 16 bytes long.
 Data: <&#224;&#162; <&#238;           > E0 A2 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EE3C1297F0, 16 bytes long.
 Data: <&#184;&#162; <&#238;           > B8 A2 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE3C129520, 16 bytes long.
 Data: < &#162; <&#238;           > 90 A2 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE3C1249E0, 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 0x000001EE3C129E30, 16 bytes long.
 Data: <&#248;2 <&#238;           > F8 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE3C123A00, 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 0x000001EE3C129480, 16 bytes long.
 Data: <&#208;2 <&#238;           > D0 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EE3C1299D0, 16 bytes long.
 Data: <&#168;2 <&#238;           > A8 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE3C129F70, 16 bytes long.
 Data: < 2 <&#238;           > 80 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EE3C129430, 16 bytes long.
 Data: <X2 <&#238;           > 58 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE3C129340, 16 bytes long.
 Data: <02 <&#238;           > 30 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE3C129D40, 16 bytes long.
 Data: < 2 <&#238;           > 08 32 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EE3C123DC0, 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 0x000001EE3C129BB0, 16 bytes long.
 Data: <&#224;1 <&#238;           > E0 31 11 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EE3C1131E0, 320 bytes long.
 Data: <&#176;&#155; <&#238;   &#192;= <&#238;   > B0 9B 12 3C EE 01 00 00 C0 3D 12 3C EE 01 00 00 
{276} normal block at 0x000001EE3C1295C0, 16 bytes long.
 Data: <p&#162; <&#238;           > 70 A2 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE3C1294D0, 16 bytes long.
 Data: <H&#162; <&#238;           > 48 A2 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE3C123580, 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 0x000001EE3C129B60, 16 bytes long.
 Data: < &#162; <&#238;           > 20 A2 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EE3C123400, 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 0x000001EE3C1292F0, 16 bytes long.
 Data: <h&#161; <&#238;           > 68 A1 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE3C129750, 16 bytes long.
 Data: <@&#161; <&#238;           > 40 A1 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE3C1293E0, 16 bytes long.
 Data: < &#161; <&#238;           > 18 A1 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EE3C129DE0, 16 bytes long.
 Data: <&#240;&#160; <&#238;           > F0 A0 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE3C129C50, 16 bytes long.
 Data: <&#200;&#160; <&#238;           > C8 A0 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE3C1298E0, 16 bytes long.
 Data: <&#160;&#160; <&#238;           > A0 A0 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE3C129160, 16 bytes long.
 Data: < O <&#238;           > 20 4F 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EE3C124F20, 40 bytes long.
 Data: <`&#145; <&#238;   &#208;&#148;&#230;=&#238;   > 60 91 12 3C EE 01 00 00 D0 94 E6 3D EE 01 00 00 
{262} normal block at 0x000001EE3C129390, 16 bytes long.
 Data: < &#160; <&#238;           > 80 A0 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EE3C129B10, 16 bytes long.
 Data: <X&#160; <&#238;           > 58 A0 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EE3C123B80, 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 0x000001EE3C129CF0, 16 bytes long.
 Data: <0&#160; <&#238;           > 30 A0 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EE3C12A030, 992 bytes long.
 Data: <&#240;&#156; <&#238;    ; <&#238;   > F0 9C 12 3C EE 01 00 00 80 3B 12 3C EE 01 00 00 
{94} normal block at 0x000001EE3C123C40, 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 0x000001EE3C11DDC0, 16 bytes long.
 Data: <&#208;M <&#238;           > D0 4D 12 3C EE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EE3C124DD0, 40 bytes long.
 Data: <&#192;&#221; <&#238;   @< <&#238;   > C0 DD 11 3C EE 01 00 00 40 3C 12 3C EE 01 00 00 
{71} normal block at 0x000001EE3C11E270, 16 bytes long.
 Data: < &#234;&#168; &#247;           > 80 EA A8 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EE3C11E4F0, 16 bytes long.
 Data: <@&#233;&#168; &#247;           > 40 E9 A8 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EE3C11E5E0, 16 bytes long.
 Data: <&#248;W&#165; &#247;           > F8 57 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE3C11DD20, 16 bytes long.
 Data: <&#216;W&#165; &#247;           > D8 57 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EE3C11E1D0, 16 bytes long.
 Data: <P &#165; &#247;           > 50 04 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EE3C11EA40, 16 bytes long.
 Data: <0 &#165; &#247;           > 30 04 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EE3C11E8B0, 16 bytes long.
 Data: <&#224; &#165; &#247;           > E0 02 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EE3C11E630, 16 bytes long.
 Data: <  &#165; &#247;           > 10 04 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EE3C11E6D0, 16 bytes long.
 Data: <p &#165; &#247;           > 70 04 A5 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EE3C11DCD0, 16 bytes long.
 Data: < &#192;&#163; &#247;           > 18 C0 A3 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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