Task 38583515

Name HIF2A_A39_A28_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND3556_0
Workunit 31547628
Created 14 Dec 2025, 7:36:29 UTC
Sent 14 Dec 2025, 7:36:36 UTC
Report deadline 19 Dec 2025, 7:36:36 UTC
Received 14 Dec 2025, 10:56:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 3 hours 18 min 51 sec
CPU time 3 hours 4 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.52 MB
Peak swap size 3.41 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:38:09 (5088): wrapper (7.9.26016): starting
08:38:09 (5088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
08:38:12 (5088): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:38:12 (5088): 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\6\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\6\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
11:55:44 (5088): C:/Windows/system32/cmd.exe exited; CPU time 11050.843750
11:55:44 (5088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 154566473 bytes.
Dumping objects ->
{3835309} normal block at 0x000001D9ABC1D010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001D9ABC1CB40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001D9ABC1CD70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001D9ABC1CAD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001D9A9FE3D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001D9ABC688A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001D9AA03CCF0, 141 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) : {3835220} normal block at 0x000001D9A9FDD710, 8 bytes long.
 Data: <  X&#170;&#217;   > 00 00 58 AA D9 01 00 00 
{3834573} normal block at 0x000001D9AA03C9B0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001D9A9FDD8F0, 8 bytes long.
 Data: < &#212;&#252;&#169;&#217;   > 00 D4 FC A9 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D9A9FD0570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9A9FD1730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001D9A9FE6080, 16 bytes long.
 Data: <&#232;f&#254;&#169;&#217;           > E8 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D9A9FE5AE0, 16 bytes long.
 Data: <&#192;f&#254;&#169;&#217;           > C0 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9A9FE0A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001D9A9FE6260, 16 bytes long.
 Data: < f&#254;&#169;&#217;           > 98 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9A9FE59A0, 16 bytes long.
 Data: <pf&#254;&#169;&#217;           > 70 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9A9FE55E0, 16 bytes long.
 Data: <Hf&#254;&#169;&#217;           > 48 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9A9FE5950, 16 bytes long.
 Data: < f&#254;&#169;&#217;           > 20 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9A9FE3900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001D9A9FE5EA0, 16 bytes long.
 Data: <8 &#253;&#169;&#217;           > 38 04 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9A9FE0730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001D9A9FE5900, 16 bytes long.
 Data: <  &#253;&#169;&#217;           > 10 04 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9A9FE5E50, 16 bytes long.
 Data: <&#232; &#253;&#169;&#217;           > E8 03 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9A9FE58B0, 16 bytes long.
 Data: <&#192; &#253;&#169;&#217;           > C0 03 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9A9FE5F90, 16 bytes long.
 Data: <  &#253;&#169;&#217;           > 98 03 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9A9FE5680, 16 bytes long.
 Data: <p &#253;&#169;&#217;           > 70 03 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9A9FE54F0, 16 bytes long.
 Data: <H &#253;&#169;&#217;           > 48 03 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9A9FE1210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001D9A9FE5400, 16 bytes long.
 Data: <  &#253;&#169;&#217;           > 20 03 FD A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9A9FD0320, 320 bytes long.
 Data: < T&#254;&#169;&#217;     &#254;&#169;&#217;   > 00 54 FE A9 D9 01 00 00 10 12 FE A9 D9 01 00 00 
{273} normal block at 0x000001D9A9FE5E00, 16 bytes long.
 Data: < f&#254;&#169;&#217;           > 00 66 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9A9FE5860, 16 bytes long.
 Data: <&#216;e&#254;&#169;&#217;           > D8 65 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9A9FE04F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001D9A9FE5B30, 16 bytes long.
 Data: <&#176;e&#254;&#169;&#217;           > B0 65 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9A9FE08B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001D9A9FE5810, 16 bytes long.
 Data: <&#248;d&#254;&#169;&#217;           > F8 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9A9FE5720, 16 bytes long.
 Data: <&#208;d&#254;&#169;&#217;           > D0 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9A9FE5540, 16 bytes long.
 Data: <&#168;d&#254;&#169;&#217;           > A8 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9A9FE57C0, 16 bytes long.
 Data: < d&#254;&#169;&#217;           > 80 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9A9FE5630, 16 bytes long.
 Data: <Xd&#254;&#169;&#217;           > 58 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9A9FE5770, 16 bytes long.
 Data: <0d&#254;&#169;&#217;           > 30 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D9A9FE5590, 16 bytes long.
 Data: <&#176;>&#254;&#169;&#217;           > B0 3E FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9A9FE3EB0, 40 bytes long.
 Data: < U&#254;&#169;&#217;   &#160; &#198;&#171;&#217;   > 90 55 FE A9 D9 01 00 00 A0 88 C6 AB D9 01 00 00 
{259} normal block at 0x000001D9A9FE56D0, 16 bytes long.
 Data: < d&#254;&#169;&#217;           > 10 64 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9A9FE54A0, 16 bytes long.
 Data: <&#232;c&#254;&#169;&#217;           > E8 63 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9A9FE0430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001D9A9FE6350, 16 bytes long.
 Data: <&#192;c&#254;&#169;&#217;           > C0 63 FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D9A9FE63C0, 992 bytes long.
 Data: <Pc&#254;&#169;&#217;   0 &#254;&#169;&#217;   > 50 63 FE A9 D9 01 00 00 30 04 FE A9 D9 01 00 00 
{91} normal block at 0x000001D9A9FE0AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001D9A9FDD670, 16 bytes long.
 Data: <&#192;:&#254;&#169;&#217;           > C0 3A FE A9 D9 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D9A9FE3AC0, 40 bytes long.
 Data: <p&#214;&#253;&#169;&#217;   &#240; &#254;&#169;&#217;   > 70 D6 FD A9 D9 01 00 00 F0 0A FE A9 D9 01 00 00 
{68} normal block at 0x000001D9A9FDD530, 16 bytes long.
 Data: < &#234;G&#217;&#247;           > 80 EA 47 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9A9FDD170, 16 bytes long.
 Data: <@&#233;G&#217;&#247;           > 40 E9 47 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9A9FDCDB0, 16 bytes long.
 Data: <&#248;WD&#217;&#247;           > F8 57 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D9A9FDD2B0, 16 bytes long.
 Data: <&#216;WD&#217;&#247;           > D8 57 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D9A9FDDD00, 16 bytes long.
 Data: <P D&#217;&#247;           > 50 04 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D9A9FDDCB0, 16 bytes long.
 Data: <0 D&#217;&#247;           > 30 04 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D9A9FDD800, 16 bytes long.
 Data: <&#224; D&#217;&#247;           > E0 02 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D9A9FDD0D0, 16 bytes long.
 Data: <  D&#217;&#247;           > 10 04 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9A9FDCE50, 16 bytes long.
 Data: <p D&#217;&#247;           > 70 04 44 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9A9FDD940, 16 bytes long.
 Data: < &#192;B&#217;&#247;           > 18 C0 42 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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