Task 38581494

Name HIF2A_A32_A06_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0510_0
Workunit 31546015
Created 12 Dec 2025, 10:50:05 UTC
Sent 12 Dec 2025, 10:50:14 UTC
Report deadline 17 Dec 2025, 10:50:14 UTC
Received 13 Dec 2025, 13:57:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596249
Run time 5 hours 5 min 2 sec
CPU time 4 hours 2 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,528.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.98 MB
Peak swap size 3.44 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:53:21 (6908): wrapper (7.9.26016): starting
03:53:21 (6908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
03:53:23 (6908): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:23 (6908): 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\8\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\8\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
08:56:32 (6908): C:/Windows/system32/cmd.exe exited; CPU time 14567.343750
08:56:32 (6908): 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: 229390599 bytes.
Dumping objects ->
{3835222} normal block at 0x000002C9F58F64C0, 48 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 0x000002C9F58F5F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002C9F58F5FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x000002C9F58F6290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002C9F58F6680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x000002C9F73ABDC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000002C9F740D1F0, 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) : {3835133} normal block at 0x000002C9F58C59F0, 8 bytes long.
 Data: <  &#138;&#245;&#201;   > 00 00 8A F5 C9 02 00 00 
{3834532} normal block at 0x000002C9F740D610, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002C9F58C6210, 8 bytes long.
 Data: <`G0&#247;&#201;   > 60 47 30 F7 C9 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002C9F58D0140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C9F58B6080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002C9F58D16D0, 16 bytes long.
 Data: <H6 &#245;&#201;           > 48 36 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C9F58D15E0, 16 bytes long.
 Data: < 6 &#245;&#201;           > 20 36 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C9F58CB100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002C9F58D1E00, 16 bytes long.
 Data: <&#248;5 &#245;&#201;           > F8 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C9F58D13B0, 16 bytes long.
 Data: <&#208;5 &#245;&#201;           > D0 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C9F58D17C0, 16 bytes long.
 Data: <&#168;5 &#245;&#201;           > A8 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C9F58D1BD0, 16 bytes long.
 Data: < 5 &#245;&#201;           > 80 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C9F58CCA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002C9F58D1DB0, 16 bytes long.
 Data: < `&#139;&#245;&#201;           > 18 60 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C9F58CB0A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002C9F58D1810, 16 bytes long.
 Data: <&#240;_&#139;&#245;&#201;           > F0 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C9F58D1590, 16 bytes long.
 Data: <&#200;_&#139;&#245;&#201;           > C8 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C9F58D19F0, 16 bytes long.
 Data: <&#160;_&#139;&#245;&#201;           > A0 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C9F58D0FA0, 16 bytes long.
 Data: <x_&#139;&#245;&#201;           > 78 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C9F58D1360, 16 bytes long.
 Data: <P_&#139;&#245;&#201;           > 50 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C9F58D1CC0, 16 bytes long.
 Data: <(_&#139;&#245;&#201;           > 28 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C9F58CAE00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002C9F58D1B80, 16 bytes long.
 Data: < _&#139;&#245;&#201;           > 00 5F 8B F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C9F58B5F00, 320 bytes long.
 Data: <   &#245;&#201;    &#174;&#140;&#245;&#201;   > 80 1B 8D F5 C9 02 00 00 00 AE 8C F5 C9 02 00 00 
{269} normal block at 0x000002C9F58D19A0, 16 bytes long.
 Data: <`5 &#245;&#201;           > 60 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C9F58D1040, 16 bytes long.
 Data: <85 &#245;&#201;           > 38 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C9F58CA6E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002C9F58D1950, 16 bytes long.
 Data: < 5 &#245;&#201;           > 10 35 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C9F58CA920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002C9F58D1900, 16 bytes long.
 Data: <X4 &#245;&#201;           > 58 34 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C9F58D1D60, 16 bytes long.
 Data: <04 &#245;&#201;           > 30 34 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C9F58D1AE0, 16 bytes long.
 Data: < 4 &#245;&#201;           > 08 34 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C9F58D1540, 16 bytes long.
 Data: <&#224;3 &#245;&#201;           > E0 33 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C9F58D1680, 16 bytes long.
 Data: <&#184;3 &#245;&#201;           > B8 33 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C9F58D14F0, 16 bytes long.
 Data: < 3 &#245;&#201;           > 90 33 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C9F58D14A0, 16 bytes long.
 Data: <0&#197;&#140;&#245;&#201;           > 30 C5 8C F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C9F58CC530, 40 bytes long.
 Data: <&#160;  &#245;&#201;   &#192;&#189;:&#247;&#201;   > A0 14 8D F5 C9 02 00 00 C0 BD 3A F7 C9 02 00 00 
{255} normal block at 0x000002C9F58D1C70, 16 bytes long.
 Data: <p3 &#245;&#201;           > 70 33 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002C9F58D1D10, 16 bytes long.
 Data: <H3 &#245;&#201;           > 48 33 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C9F58CB400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002C9F58D1770, 16 bytes long.
 Data: < 3 &#245;&#201;           > 20 33 8D F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002C9F58D3320, 992 bytes long.
 Data: <p  &#245;&#201;    &#180;&#140;&#245;&#201;   > 70 17 8D F5 C9 02 00 00 00 B4 8C F5 C9 02 00 00 
{87} normal block at 0x000002C9F58CB5E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002C9F58C6800, 16 bytes long.
 Data: <&#160;&#197;&#140;&#245;&#201;           > A0 C5 8C F5 C9 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002C9F58CC5A0, 40 bytes long.
 Data: < h&#140;&#245;&#201;   &#224;&#181;&#140;&#245;&#201;   > 00 68 8C F5 C9 02 00 00 E0 B5 8C F5 C9 02 00 00 
{64} normal block at 0x000002C9F58C67B0, 16 bytes long.
 Data: < &#234;&#252;3&#247;           > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C9F58C6440, 16 bytes long.
 Data: <@&#233;&#252;3&#247;           > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C9F58C6760, 16 bytes long.
 Data: <&#248;W&#249;3&#247;           > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C9F58C5FE0, 16 bytes long.
 Data: <&#216;W&#249;3&#247;           > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C9F58C6260, 16 bytes long.
 Data: <P &#249;3&#247;           > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C9F58C6620, 16 bytes long.
 Data: <0 &#249;3&#247;           > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C9F58C5CC0, 16 bytes long.
 Data: <&#224; &#249;3&#247;           > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C9F58C5EF0, 16 bytes long.
 Data: <  &#249;3&#247;           > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002C9F58C6350, 16 bytes long.
 Data: <p &#249;3&#247;           > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002C9F58C5F90, 16 bytes long.
 Data: < &#192;&#247;3&#247;           > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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