Task 38583462

Name HIF2A_A08_A39_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5590_0
Workunit 31547594
Created 14 Dec 2025, 5:55:03 UTC
Sent 14 Dec 2025, 5:55:07 UTC
Report deadline 19 Dec 2025, 5:55:07 UTC
Received 14 Dec 2025, 11:53:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 2 min 18 sec
CPU time 3 hours 0 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.87 MB
Peak swap size 6.56 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:51:51 (128812): wrapper (7.9.26016): starting
09:51:51 (128812): 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
09:51:52 (128812): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:51:52 (128812): 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\17\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\17\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
12:53:01 (128812): C:/Windows/system32/cmd.exe exited; CPU time 10849.328125
12:53:01 (128812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 219765381 bytes.
Dumping objects ->
{3835260} normal block at 0x000001A891EE73A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001A891EE7330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001A891EE75D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001A891EE7090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001A891EE79C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001A8939D2CD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001A891F1CCF0, 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) : {3835171} normal block at 0x000001A891EB9080, 8 bytes long.
 Data: <  &#230;&#145;&#168;   > 00 00 E6 91 A8 01 00 00 
{3834557} normal block at 0x000001A891F1C400, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001A891EB8310, 8 bytes long.
 Data: <&#192;%&#166;&#147;&#168;   > C0 25 A6 93 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A891EC2670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A891EABCF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A891EC3ED0, 16 bytes long.
 Data: < I&#236;&#145;&#168;           > 18 49 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A891EC3700, 16 bytes long.
 Data: <&#240;H&#236;&#145;&#168;           > F0 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A891EBCF20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A891EC4060, 16 bytes long.
 Data: <&#200;H&#236;&#145;&#168;           > C8 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A891EC3E80, 16 bytes long.
 Data: <&#160;H&#236;&#145;&#168;           > A0 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A891EC3A20, 16 bytes long.
 Data: <xH&#236;&#145;&#168;           > 78 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A891EC3980, 16 bytes long.
 Data: <PH&#236;&#145;&#168;           > 50 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A891EBF500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A891EC3660, 16 bytes long.
 Data: < &#232;&#235;&#145;&#168;           > 98 E8 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A891EBD460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A891EC41F0, 16 bytes long.
 Data: <p&#232;&#235;&#145;&#168;           > 70 E8 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A891EC3610, 16 bytes long.
 Data: <H&#232;&#235;&#145;&#168;           > 48 E8 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A891EC35C0, 16 bytes long.
 Data: < &#232;&#235;&#145;&#168;           > 20 E8 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A891EC38E0, 16 bytes long.
 Data: <&#248;&#231;&#235;&#145;&#168;           > F8 E7 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A891EC3D40, 16 bytes long.
 Data: <&#208;&#231;&#235;&#145;&#168;           > D0 E7 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A891EC3930, 16 bytes long.
 Data: <&#168;&#231;&#235;&#145;&#168;           > A8 E7 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A891EBDCA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001A891EC4100, 16 bytes long.
 Data: < &#231;&#235;&#145;&#168;           > 80 E7 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A891EBE780, 320 bytes long.
 Data: < A&#236;&#145;&#168;   &#160;&#220;&#235;&#145;&#168;   > 00 41 EC 91 A8 01 00 00 A0 DC EB 91 A8 01 00 00 
{274} normal block at 0x000001A891EC3CF0, 16 bytes long.
 Data: <0H&#236;&#145;&#168;           > 30 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A891EC3BB0, 16 bytes long.
 Data: < H&#236;&#145;&#168;           > 08 48 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A891EBD160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A891EC3570, 16 bytes long.
 Data: <&#224;G&#236;&#145;&#168;           > E0 47 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A891EBDD60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A891EC3840, 16 bytes long.
 Data: <(G&#236;&#145;&#168;           > 28 47 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A891EC3D90, 16 bytes long.
 Data: < G&#236;&#145;&#168;           > 00 47 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A891EC40B0, 16 bytes long.
 Data: <&#216;F&#236;&#145;&#168;           > D8 46 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A891EC3B60, 16 bytes long.
 Data: <&#176;F&#236;&#145;&#168;           > B0 46 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A891EC37F0, 16 bytes long.
 Data: < F&#236;&#145;&#168;           > 88 46 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A891EC36B0, 16 bytes long.
 Data: <`F&#236;&#145;&#168;           > 60 46 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A891EC3B10, 16 bytes long.
 Data: <P&#239;&#235;&#145;&#168;           > 50 EF EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A891EBEF50, 40 bytes long.
 Data: < ;&#236;&#145;&#168;   &#208;, &#147;&#168;   > 10 3B EC 91 A8 01 00 00 D0 2C 9D 93 A8 01 00 00 
{260} normal block at 0x000001A891EC3E30, 16 bytes long.
 Data: <@F&#236;&#145;&#168;           > 40 46 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A891EC3AC0, 16 bytes long.
 Data: < F&#236;&#145;&#168;           > 18 46 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A891EBD9A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A891EC3480, 16 bytes long.
 Data: <&#240;E&#236;&#145;&#168;           > F0 45 EC 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A891EC45F0, 992 bytes long.
 Data: < 4&#236;&#145;&#168;   &#160;&#217;&#235;&#145;&#168;   > 80 34 EC 91 A8 01 00 00 A0 D9 EB 91 A8 01 00 00 
{92} normal block at 0x000001A891EBD3A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A891EB8860, 16 bytes long.
 Data: <@&#243;&#235;&#145;&#168;           > 40 F3 EB 91 A8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A891EBF340, 40 bytes long.
 Data: <` &#235;&#145;&#168;   &#160;&#211;&#235;&#145;&#168;   > 60 88 EB 91 A8 01 00 00 A0 D3 EB 91 A8 01 00 00 
{69} normal block at 0x000001A891EB8EF0, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A891EB87C0, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A891EB8540, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A891EB88B0, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A891EB8E50, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A891EB8F90, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A891EB82C0, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A891EB8F40, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A891EB8950, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A891EB8D60, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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