Task 38582713

Name HIF2A_A01_A39_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6705_0
Workunit 31546981
Created 13 Dec 2025, 10:18:43 UTC
Sent 13 Dec 2025, 10:18:58 UTC
Report deadline 18 Dec 2025, 10:18:58 UTC
Received 14 Dec 2025, 4:20:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 4 hours 31 min 57 sec
CPU time 4 hours 31 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.91 MB
Peak swap size 14.01 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
01:58:37 (11824): wrapper (7.9.26016): starting
01:58:37 (11824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
01:58:39 (11824): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:58:39 (11824): 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\74\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\74\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
06:19:21 (11824): C:/Windows/system32/cmd.exe exited; CPU time 16317.031250
06:19:21 (11824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 193315251 bytes.
Dumping objects ->
{3835297} normal block at 0x000002A2463E18A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000002A2463E1520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002A2463E1E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000002A2463E11A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002A2463E17C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000002A248104240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002A248161800, 180 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) : {3835208} normal block at 0x000002A2464114F0, 8 bytes long.
 Data: <  &#251;G&#162;   > 00 00 FB 47 A2 02 00 00 
{3834567} normal block at 0x000002A248161620, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000002A246411450, 8 bytes long.
 Data: <&#240;)AF&#162;   > F0 29 41 46 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002A246411ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2463FAC40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002A2464075C0, 16 bytes long.
 Data: <82AF&#162;           > 38 32 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A246407520, 16 bytes long.
 Data: < 2AF&#162;           > 10 32 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A24640E5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002A2464074D0, 16 bytes long.
 Data: <&#232;1AF&#162;           > E8 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A246407480, 16 bytes long.
 Data: <&#192;1AF&#162;           > C0 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A246407610, 16 bytes long.
 Data: < 1AF&#162;           > 98 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A246407430, 16 bytes long.
 Data: <p1AF&#162;           > 70 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A24640B770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002A2464073E0, 16 bytes long.
 Data: < &#202;?F&#162;           > 18 CA 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A24640D9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002A246407340, 16 bytes long.
 Data: <&#240;&#201;?F&#162;           > F0 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2464072F0, 16 bytes long.
 Data: <&#200;&#201;?F&#162;           > C8 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A246407840, 16 bytes long.
 Data: <&#160;&#201;?F&#162;           > A0 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A246407570, 16 bytes long.
 Data: <x&#201;?F&#162;           > 78 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A246411400, 16 bytes long.
 Data: <P&#201;?F&#162;           > 50 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A246411310, 16 bytes long.
 Data: <(&#201;?F&#162;           > 28 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A24640DCF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002A246411A40, 16 bytes long.
 Data: < &#201;?F&#162;           > 00 C9 3F 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2463FC900, 320 bytes long.
 Data: <@ AF&#162;   &#240;&#220;@F&#162;   > 40 1A 41 46 A2 02 00 00 F0 DC 40 46 A2 02 00 00 
{267} normal block at 0x000002A2464118B0, 16 bytes long.
 Data: <P1AF&#162;           > 50 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A246411360, 16 bytes long.
 Data: <(1AF&#162;           > 28 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A24640DC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002A246411900, 16 bytes long.
 Data: < 1AF&#162;           > 00 31 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A24640DED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002A2464119F0, 16 bytes long.
 Data: <H0AF&#162;           > 48 30 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A246411950, 16 bytes long.
 Data: < 0AF&#162;           > 20 30 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A246411860, 16 bytes long.
 Data: <&#248;/AF&#162;           > F8 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A246411810, 16 bytes long.
 Data: <&#208;/AF&#162;           > D0 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A2464114A0, 16 bytes long.
 Data: <&#168;/AF&#162;           > A8 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A246411720, 16 bytes long.
 Data: <&#128;/AF&#162;           > 80 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A246411680, 16 bytes long.
 Data: < &#189;@F&#162;           > 20 BD 40 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A24640BD20, 40 bytes long.
 Data: <&#128; AF&#162;   @B H&#162;   > 80 16 41 46 A2 02 00 00 40 42 10 48 A2 02 00 00 
{253} normal block at 0x000002A2464113B0, 16 bytes long.
 Data: <`/AF&#162;           > 60 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A246411590, 16 bytes long.
 Data: <8/AF&#162;           > 38 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002A24640E7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002A246411540, 16 bytes long.
 Data: < /AF&#162;           > 10 2F 41 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002A246412F10, 992 bytes long.
 Data: <@ AF&#162;   &#208;&#231;@F&#162;   > 40 15 41 46 A2 02 00 00 D0 E7 40 46 A2 02 00 00 
{85} normal block at 0x000002A24640D930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002A246407200, 16 bytes long.
 Data: <&#240;&#186;@F&#162;           > F0 BA 40 46 A2 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002A24640BAF0, 40 bytes long.
 Data: < r@F&#162;   0&#217;@F&#162;   > 00 72 40 46 A2 02 00 00 30 D9 40 46 A2 02 00 00 
{62} normal block at 0x000002A2464070C0, 16 bytes long.
 Data: <&#128;&#234;&#206; &#247;           > 80 EA CE 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A246406B70, 16 bytes long.
 Data: <@&#233;&#206; &#247;           > 40 E9 CE 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A246407070, 16 bytes long.
 Data: <&#248;W&#203; &#247;           > F8 57 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A246406FD0, 16 bytes long.
 Data: <&#216;W&#203; &#247;           > D8 57 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A246406B20, 16 bytes long.
 Data: <P &#203; &#247;           > 50 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A2464077A0, 16 bytes long.
 Data: <0 &#203; &#247;           > 30 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A246406C10, 16 bytes long.
 Data: <&#224; &#203; &#247;           > E0 02 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A246406990, 16 bytes long.
 Data: <  &#203; &#247;           > 10 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002A246406E90, 16 bytes long.
 Data: <p &#203; &#247;           > 70 04 CB 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002A246406E40, 16 bytes long.
 Data: < &#192;&#201; &#247;           > 18 C0 C9 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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