Task 38583120

Name HIF2A_A34_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND7994_0
Workunit 31547311
Created 13 Dec 2025, 19:51:58 UTC
Sent 13 Dec 2025, 19:52:02 UTC
Report deadline 18 Dec 2025, 19:52:02 UTC
Received 13 Dec 2025, 22:24:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 2 hours 31 min 57 sec
CPU time 2 hours 31 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.64 MB
Peak swap size 12.70 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:53:22 (18304): wrapper (7.9.26016): starting
20:53:22 (18304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
20:53:23 (18304): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:53:23 (18304): 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\31\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\31\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
23:23:30 (18304): C:/Windows/system32/cmd.exe exited; CPU time 9117.843750
23:23:30 (18304): 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: 152970255 bytes.
Dumping objects ->
{3835558} normal block at 0x0000016BC6D5CF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000016BC6D5CAC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000016BC6D5C660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x0000016BC6D5D460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000016BC5054CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x0000016BC6DA89C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000016BC6DBEC70, 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) : {3835469} normal block at 0x0000016BC504D480, 8 bytes long.
 Data: <  P&#197;k   > 00 00 50 C5 6B 01 00 00 
{3834687} normal block at 0x0000016BC6DBE430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000016BC504DCA0, 8 bytes long.
 Data: <&#192;&#213; &#197;k   > C0 D5 03 C5 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016BC5040730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016BC5041F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000016BC50558B0, 16 bytes long.
 Data: < f &#197;k           > 98 66 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016BC5055860, 16 bytes long.
 Data: <pf &#197;k           > 70 66 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016BC5051480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000016BC5055AE0, 16 bytes long.
 Data: <Hf &#197;k           > 48 66 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016BC50557C0, 16 bytes long.
 Data: < f &#197;k           > 20 66 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016BC5055E00, 16 bytes long.
 Data: <&#248;e &#197;k           > F8 65 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016BC5056080, 16 bytes long.
 Data: <&#208;e &#197;k           > D0 65 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016BC5054D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000016BC5055A90, 16 bytes long.
 Data: <h&#179; &#197;k           > 68 B3 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016BC5050FA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000016BC5055770, 16 bytes long.
 Data: <@&#179; &#197;k           > 40 B3 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016BC5055EA0, 16 bytes long.
 Data: < &#179; &#197;k           > 18 B3 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016BC5055900, 16 bytes long.
 Data: <&#240;&#178; &#197;k           > F0 B2 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016BC50554A0, 16 bytes long.
 Data: <&#200;&#178; &#197;k           > C8 B2 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016BC5056030, 16 bytes long.
 Data: <&#160;&#178; &#197;k           > A0 B2 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016BC5055FE0, 16 bytes long.
 Data: <x&#178; &#197;k           > 78 B2 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016BC5051180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000016BC50556D0, 16 bytes long.
 Data: <P&#178; &#197;k           > 50 B2 03 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016BC503B250, 320 bytes long.
 Data: <&#208;V &#197;k      &#197;k   > D0 56 05 C5 6B 01 00 00 80 11 05 C5 6B 01 00 00 
{275} normal block at 0x0000016BC5055540, 16 bytes long.
 Data: <&#176;e &#197;k           > B0 65 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016BC5055680, 16 bytes long.
 Data: < e &#197;k           > 88 65 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016BC5050D60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000016BC5055720, 16 bytes long.
 Data: <`e &#197;k           > 60 65 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016BC5051240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000016BC5055630, 16 bytes long.
 Data: <&#168;d &#197;k           > A8 64 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016BC50559A0, 16 bytes long.
 Data: < d &#197;k           > 80 64 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016BC5055450, 16 bytes long.
 Data: <Xd &#197;k           > 58 64 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016BC5056170, 16 bytes long.
 Data: <0d &#197;k           > 30 64 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016BC5055F40, 16 bytes long.
 Data: < d &#197;k           > 08 64 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016BC5055400, 16 bytes long.
 Data: <&#224;c &#197;k           > E0 63 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016BC5055950, 16 bytes long.
 Data: <&#160;G &#197;k           > A0 47 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016BC50547A0, 40 bytes long.
 Data: <PY &#197;k   &#192;&#137;&#218;&#198;k   > 50 59 05 C5 6B 01 00 00 C0 89 DA C6 6B 01 00 00 
{261} normal block at 0x0000016BC5055590, 16 bytes long.
 Data: <&#192;c &#197;k           > C0 63 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016BC5055810, 16 bytes long.
 Data: < c &#197;k           > 98 63 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016BC5050B80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000016BC5055D60, 16 bytes long.
 Data: <pc &#197;k           > 70 63 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016BC5056370, 992 bytes long.
 Data: <`] &#197;k      &#197;k   > 60 5D 05 C5 6B 01 00 00 80 0B 05 C5 6B 01 00 00 
{93} normal block at 0x0000016BC5051360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000016BC504D700, 16 bytes long.
 Data: <&#240;H &#197;k           > F0 48 05 C5 6B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016BC50548F0, 40 bytes long.
 Data: < &#215; &#197;k   `  &#197;k   > 00 D7 04 C5 6B 01 00 00 60 13 05 C5 6B 01 00 00 
{70} normal block at 0x0000016BC504DB60, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016BC504D070, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016BC504D110, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016BC504DD40, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016BC504DBB0, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016BC504D8E0, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016BC504DCF0, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016BC504CFD0, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016BC504DED0, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016BC504D7A0, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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