Task 38619748

Name HIF2A_2_A11_A37_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND0028_0
Workunit 31571067
Created 19 Apr 2026, 1:20:30 UTC
Sent 19 Apr 2026, 1:20:42 UTC
Report deadline 24 Apr 2026, 1:20:42 UTC
Received 20 Apr 2026, 8:41:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 3 hours 9 min 53 sec
CPU time 3 hours 4 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,721.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 420.68 MB
Peak swap size 3.38 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:40:52 (16008): wrapper (7.9.26016): starting
20:40:52 (16008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
20:40:53 (16008): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:40:53 (16008): 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\2\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\2\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
23:49:46 (16008): C:/Windows/system32/cmd.exe exited; CPU time 11084.031250
23:49:46 (16008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 155650507 bytes.
Dumping objects ->
{3835298} normal block at 0x000002920EA15150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002920EA150E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000002920EA14C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000002920EA15070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002920EA14C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x0000029210658D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002920EA01390, 235 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) : {3835209} normal block at 0x000002920EA0DD90, 8 bytes long.
 Data: <    &#146;   > 00 00 9D 0E 92 02 00 00 
{3834587} normal block at 0x000002920EAEEE80, 235 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 0x000002920EA0D520, 8 bytes long.
 Data: < &#219;&#159; &#146;   > 20 DB 9F 0E 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002920E9FF5E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002920EA02250, 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 0x000002920EA161B0, 16 bytes long.
 Data: < j&#161; &#146;           > 98 6A A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002920EA15EE0, 16 bytes long.
 Data: <pj&#161; &#146;           > 70 6A A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002920EA115B0, 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 0x000002920EA165C0, 16 bytes long.
 Data: <Hj&#161; &#146;           > 48 6A A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002920EA16520, 16 bytes long.
 Data: < j&#161; &#146;           > 20 6A A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002920EA16430, 16 bytes long.
 Data: <&#248;i&#161; &#146;           > F8 69 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002920EA163E0, 16 bytes long.
 Data: <&#208;i&#161; &#146;           > D0 69 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002920EA14F20, 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 0x000002920EA15B70, 16 bytes long.
 Data: <H &#160; &#146;           > 48 05 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002920EA11A90, 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 0x000002920EA16200, 16 bytes long.
 Data: <  &#160; &#146;           > 20 05 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002920EA16340, 16 bytes long.
 Data: <&#248; &#160; &#146;           > F8 04 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002920EA15E40, 16 bytes long.
 Data: <&#208; &#160; &#146;           > D0 04 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002920EA15990, 16 bytes long.
 Data: <&#168; &#160; &#146;           > A8 04 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002920EA158F0, 16 bytes long.
 Data: <  &#160; &#146;           > 80 04 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002920EA16110, 16 bytes long.
 Data: <X &#160; &#146;           > 58 04 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002920EA110D0, 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 0x000002920EA15A80, 16 bytes long.
 Data: <0 &#160; &#146;           > 30 04 A0 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002920EA00430, 320 bytes long.
 Data: < Z&#161; &#146;   &#208; &#161; &#146;   > 80 5A A1 0E 92 02 00 00 D0 10 A1 0E 92 02 00 00 
{275} normal block at 0x000002920EA160C0, 16 bytes long.
 Data: <&#176;i&#161; &#146;           > B0 69 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002920EA162A0, 16 bytes long.
 Data: < i&#161; &#146;           > 88 69 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002920EA11D90, 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 0x000002920EA15D00, 16 bytes long.
 Data: <`i&#161; &#146;           > 60 69 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002920EA11AF0, 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 0x000002920EA164D0, 16 bytes long.
 Data: <&#168;h&#161; &#146;           > A8 68 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002920EA16160, 16 bytes long.
 Data: < h&#161; &#146;           > 80 68 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002920EA16070, 16 bytes long.
 Data: <Xh&#161; &#146;           > 58 68 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002920EA15C60, 16 bytes long.
 Data: <0h&#161; &#146;           > 30 68 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002920EA16390, 16 bytes long.
 Data: < h&#161; &#146;           > 08 68 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002920EA162F0, 16 bytes long.
 Data: <&#224;g&#161; &#146;           > E0 67 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002920EA15B20, 16 bytes long.
 Data: <&#208;M&#161; &#146;           > D0 4D A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002920EA14DD0, 40 bytes long.
 Data: < [&#161; &#146;     e &#146;   > 20 5B A1 0E 92 02 00 00 80 8D 65 10 92 02 00 00 
{261} normal block at 0x000002920EA15FD0, 16 bytes long.
 Data: <&#192;g&#161; &#146;           > C0 67 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002920EA15AD0, 16 bytes long.
 Data: < g&#161; &#146;           > 98 67 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002920EA11430, 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 0x000002920EA15C10, 16 bytes long.
 Data: <pg&#161; &#146;           > 70 67 A1 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002920EA16770, 992 bytes long.
 Data: < \&#161; &#146;   0 &#161; &#146;   > 10 5C A1 0E 92 02 00 00 30 14 A1 0E 92 02 00 00 
{93} normal block at 0x000002920EA11370, 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 0x000002920EA0DF20, 16 bytes long.
 Data: <&#240;&#241;&#159; &#146;           > F0 F1 9F 0E 92 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002920E9FF1F0, 40 bytes long.
 Data: < &#223;&#160; &#146;   p &#161; &#146;   > 20 DF A0 0E 92 02 00 00 70 13 A1 0E 92 02 00 00 
{70} normal block at 0x000002920EA0DB10, 16 bytes long.
 Data: < &#234;&#169;&#183;&#247;           > 80 EA A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002920EA0D2A0, 16 bytes long.
 Data: <@&#233;&#169;&#183;&#247;           > 40 E9 A9 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002920EA0D570, 16 bytes long.
 Data: <&#248;W&#166;&#183;&#247;           > F8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002920EA0D0C0, 16 bytes long.
 Data: <&#216;W&#166;&#183;&#247;           > D8 57 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002920EA0D660, 16 bytes long.
 Data: <P &#166;&#183;&#247;           > 50 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002920EA0DA20, 16 bytes long.
 Data: <0 &#166;&#183;&#247;           > 30 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002920EA0D610, 16 bytes long.
 Data: <&#224; &#166;&#183;&#247;           > E0 02 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002920EA0E010, 16 bytes long.
 Data: <  &#166;&#183;&#247;           > 10 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002920EA0DDE0, 16 bytes long.
 Data: <p &#166;&#183;&#247;           > 70 04 A6 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002920EA0DB60, 16 bytes long.
 Data: < &#192;&#164;&#183;&#247;           > 18 C0 A4 B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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