Task 38583276

Name HIF2A_A08_A39_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND7657_0
Workunit 31547436
Created 14 Dec 2025, 0:13:54 UTC
Sent 14 Dec 2025, 0:14:02 UTC
Report deadline 19 Dec 2025, 0:14:02 UTC
Received 14 Dec 2025, 8:28:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 441672
Run time 7 hours 36 min 15 sec
CPU time 7 hours 20 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,241.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 418.61 MB
Peak swap size 1.85 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:19:25 (5428): wrapper (7.9.26016): starting
17:19:25 (5428): 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
17:19:29 (5428): Library/usr/bin/tar.exe exited; CPU time 0.046875
17:19:29 (5428): 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\9\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\9\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
01:26:50 (5428): C:/Windows/system32/cmd.exe exited; CPU time 26447.546875
01:26:50 (5428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 458691695 bytes.
Dumping objects ->
{3835270} normal block at 0x000001F2E97F5E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001F2E97F5CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001F2E97F5BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001F2E97F5C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001F2E97F5B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001F2EB58AD10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001F2E985A8E0, 145 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) : {3835181} normal block at 0x000001F2E97EE020, 8 bytes long.
 Data: <  &#197;&#233;&#242;   > 00 00 C5 E9 F2 01 00 00 
{3834567} normal block at 0x000001F2E985A260, 145 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 0x000001F2E97EDEE0, 8 bytes long.
 Data: <&#224;&#220;}&#233;&#242;   > E0 DC 7D E9 F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F2E97E11D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F2E97E1EE0, 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 0x000001F2E97F6120, 16 bytes long.
 Data: <hs &#233;&#242;           > 68 73 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F2E97F6620, 16 bytes long.
 Data: <@s &#233;&#242;           > 40 73 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F2E97EFFD0, 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 0x000001F2E97F6800, 16 bytes long.
 Data: < s &#233;&#242;           > 18 73 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F2E97F6530, 16 bytes long.
 Data: <&#240;r &#233;&#242;           > F0 72 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F2E97F6440, 16 bytes long.
 Data: <&#200;r &#233;&#242;           > C8 72 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F2E97F6A30, 16 bytes long.
 Data: <&#160;r &#233;&#242;           > A0 72 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F2E97F5F00, 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 0x000001F2E97F63F0, 16 bytes long.
 Data: < &#186;}&#233;&#242;           > 98 BA 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F2E97EFEB0, 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 0x000001F2E97F6F30, 16 bytes long.
 Data: <p&#186;}&#233;&#242;           > 70 BA 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F2E97F68A0, 16 bytes long.
 Data: <H&#186;}&#233;&#242;           > 48 BA 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F2E97F65D0, 16 bytes long.
 Data: < &#186;}&#233;&#242;           > 20 BA 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F2E97F69E0, 16 bytes long.
 Data: <&#248;&#185;}&#233;&#242;           > F8 B9 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F2E97F6760, 16 bytes long.
 Data: <&#208;&#185;}&#233;&#242;           > D0 B9 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F2E97F64E0, 16 bytes long.
 Data: <&#168;&#185;}&#233;&#242;           > A8 B9 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F2E97EF910, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001F2E97F6D00, 16 bytes long.
 Data: < &#185;}&#233;&#242;           > 80 B9 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F2E97DB980, 320 bytes long.
 Data: < m &#233;&#242;    &#249;~&#233;&#242;   > 00 6D 7F E9 F2 01 00 00 10 F9 7E E9 F2 01 00 00 
{276} normal block at 0x000001F2E97F6E90, 16 bytes long.
 Data: < r &#233;&#242;           > 80 72 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F2E97F61C0, 16 bytes long.
 Data: <Xr &#233;&#242;           > 58 72 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F2E97F04B0, 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 0x000001F2E97F6FD0, 16 bytes long.
 Data: <0r &#233;&#242;           > 30 72 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F2E97EFA90, 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 0x000001F2E97F6300, 16 bytes long.
 Data: <xq &#233;&#242;           > 78 71 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F2E97F6850, 16 bytes long.
 Data: <Pq &#233;&#242;           > 50 71 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F2E97F6170, 16 bytes long.
 Data: <(q &#233;&#242;           > 28 71 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F2E97F6EE0, 16 bytes long.
 Data: < q &#233;&#242;           > 00 71 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F2E97F63A0, 16 bytes long.
 Data: <&#216;p &#233;&#242;           > D8 70 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F2E97F6DA0, 16 bytes long.
 Data: <&#176;p &#233;&#242;           > B0 70 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F2E97F62B0, 16 bytes long.
 Data: <@] &#233;&#242;           > 40 5D 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F2E97F5D40, 40 bytes long.
 Data: <&#176;b &#233;&#242;    &#173;X&#235;&#242;   > B0 62 7F E9 F2 01 00 00 10 AD 58 EB F2 01 00 00 
{262} normal block at 0x000001F2E97F6E40, 16 bytes long.
 Data: < p &#233;&#242;           > 90 70 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F2E97F6DF0, 16 bytes long.
 Data: <hp &#233;&#242;           > 68 70 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F2E97F0810, 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 0x000001F2E97F6B70, 16 bytes long.
 Data: <@p &#233;&#242;           > 40 70 7F E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F2E97F7040, 992 bytes long.
 Data: <pk &#233;&#242;      &#233;&#242;   > 70 6B 7F E9 F2 01 00 00 10 08 7F E9 F2 01 00 00 
{94} normal block at 0x000001F2E97F00F0, 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 0x000001F2E97EDC60, 16 bytes long.
 Data: <&#224;&#203;}&#233;&#242;           > E0 CB 7D E9 F2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F2E97DCBE0, 40 bytes long.
 Data: <`&#220;~&#233;&#242;   &#240;  &#233;&#242;   > 60 DC 7E E9 F2 01 00 00 F0 00 7F E9 F2 01 00 00 
{71} normal block at 0x000001F2E97EE2A0, 16 bytes long.
 Data: < &#234; V&#247;           > 80 EA 99 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F2E97EDE90, 16 bytes long.
 Data: <@&#233; V&#247;           > 40 E9 99 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F2E97EDB70, 16 bytes long.
 Data: <&#248;W&#150;V&#247;           > F8 57 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F2E97EDF30, 16 bytes long.
 Data: <&#216;W&#150;V&#247;           > D8 57 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F2E97ED670, 16 bytes long.
 Data: <P &#150;V&#247;           > 50 04 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F2E97ED850, 16 bytes long.
 Data: <0 &#150;V&#247;           > 30 04 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F2E97EDDF0, 16 bytes long.
 Data: <&#224; &#150;V&#247;           > E0 02 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F2E97EE200, 16 bytes long.
 Data: <  &#150;V&#247;           > 10 04 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F2E97ED800, 16 bytes long.
 Data: <p &#150;V&#247;           > 70 04 96 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F2E97EDA80, 16 bytes long.
 Data: < &#192;&#148;V&#247;           > 18 C0 94 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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