Task 38617098

Name HIF2A_2_A39_A21_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND9415_0
Workunit 31568827
Created 18 Apr 2026, 1:33:20 UTC
Sent 18 Apr 2026, 1:33:33 UTC
Report deadline 23 Apr 2026, 1:33:33 UTC
Received 18 Apr 2026, 5:00:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598310
Run time 3 hours 26 min 46 sec
CPU time 3 hours 23 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.69 MB
Peak swap size 6.40 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:34:46 (37644): wrapper (7.9.26016): starting
18:34:46 (37644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
18:34:47 (37644): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:34:47 (37644): 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\4\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\4\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
22:00:26 (37644): C:/Windows/system32/cmd.exe exited; CPU time 12228.484375
22:00:26 (37644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 211088911 bytes.
Dumping objects ->
{3835199} normal block at 0x0000020217B8CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000020217B8CAB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x0000020217B8C490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835166} normal block at 0x0000020215F348A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000020215F34FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835124} normal block at 0x0000020217BD3300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835111} normal block at 0x0000020215F2D680, 8 bytes long.
 Data: <  &#240;     > 00 00 F0 15 02 02 00 00 
{3833959} normal block at 0x0000020215F2D220, 8 bytes long.
 Data: <&#176;&#216;&#241;     > B0 D8 F1 15 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020215F211A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020215F21EB0, 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 0x0000020215F36130, 16 bytes long.
 Data: <&#200;i&#243;             > C8 69 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020215F359B0, 16 bytes long.
 Data: <&#160;i&#243;             > A0 69 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020215F2FDC0, 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 0x0000020215F35FA0, 16 bytes long.
 Data: <xi&#243;             > 78 69 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020215F35B90, 16 bytes long.
 Data: <Pi&#243;             > 50 69 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020215F35CD0, 16 bytes long.
 Data: <(i&#243;             > 28 69 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020215F35AF0, 16 bytes long.
 Data: < i&#243;             > 00 69 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020215F34F30, 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 0x0000020215F360E0, 16 bytes long.
 Data: < +&#242;             > 08 2B F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020215F2FD60, 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 0x0000020215F364A0, 16 bytes long.
 Data: <&#224;*&#242;             > E0 2A F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020215F35960, 16 bytes long.
 Data: <&#184;*&#242;             > B8 2A F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020215F36630, 16 bytes long.
 Data: < *&#242;             > 90 2A F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020215F364F0, 16 bytes long.
 Data: <h*&#242;             > 68 2A F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020215F35F00, 16 bytes long.
 Data: <@*&#242;             > 40 2A F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020215F362C0, 16 bytes long.
 Data: < *&#242;             > 18 2A F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020215F2F4C0, 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 0x0000020215F365E0, 16 bytes long.
 Data: <&#240;)&#242;             > F0 29 F2 15 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020215F229F0, 320 bytes long.
 Data: <&#224;e&#243;     &#192;&#244;&#242;     > E0 65 F3 15 02 02 00 00 C0 F4 F2 15 02 02 00 00 
{275} normal block at 0x0000020215F356E0, 16 bytes long.
 Data: <&#224;h&#243;             > E0 68 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020215F35D70, 16 bytes long.
 Data: <&#184;h&#243;             > B8 68 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020215F2F520, 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 0x0000020215F35AA0, 16 bytes long.
 Data: < h&#243;             > 90 68 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020215F2FC40, 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 0x0000020215F36360, 16 bytes long.
 Data: <&#216;g&#243;             > D8 67 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020215F361D0, 16 bytes long.
 Data: <&#176;g&#243;             > B0 67 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020215F36180, 16 bytes long.
 Data: < g&#243;             > 88 67 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020215F35910, 16 bytes long.
 Data: <`g&#243;             > 60 67 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020215F36450, 16 bytes long.
 Data: <8g&#243;             > 38 67 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020215F36220, 16 bytes long.
 Data: < g&#243;             > 10 67 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020215F357D0, 16 bytes long.
 Data: <&#192;N&#243;             > C0 4E F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020215F34EC0, 40 bytes long.
 Data: <&#208;W&#243;      3&#189;     > D0 57 F3 15 02 02 00 00 00 33 BD 17 02 02 00 00 
{261} normal block at 0x0000020215F358C0, 16 bytes long.
 Data: <&#240;f&#243;             > F0 66 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020215F35780, 16 bytes long.
 Data: <&#200;f&#243;             > C8 66 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020215F2FBE0, 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 0x0000020215F35820, 16 bytes long.
 Data: <&#160;f&#243;             > A0 66 F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020215F366A0, 992 bytes long.
 Data: < X&#243;     &#224;&#251;&#242;     > 20 58 F3 15 02 02 00 00 E0 FB F2 15 02 02 00 00 
{93} normal block at 0x0000020215F2F640, 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 0x0000020215F2D4F0, 16 bytes long.
 Data: <&#208;J&#243;             > D0 4A F3 15 02 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020215F34AD0, 40 bytes long.
 Data: <&#240;&#212;&#242;     @&#246;&#242;     > F0 D4 F2 15 02 02 00 00 40 F6 F2 15 02 02 00 00 
{70} normal block at 0x0000020215F2DA40, 16 bytes long.
 Data: < &#234;s&#149;&#247;           > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020215F2DAE0, 16 bytes long.
 Data: <@&#233;s&#149;&#247;           > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020215F2D4A0, 16 bytes long.
 Data: <&#248;Wp&#149;&#247;           > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020215F2D360, 16 bytes long.
 Data: <&#216;Wp&#149;&#247;           > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020215F2DFE0, 16 bytes long.
 Data: <P p&#149;&#247;           > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020215F2DE50, 16 bytes long.
 Data: <0 p&#149;&#247;           > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020215F2D810, 16 bytes long.
 Data: <&#224; p&#149;&#247;           > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020215F2D540, 16 bytes long.
 Data: <  p&#149;&#247;           > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020215F2DF40, 16 bytes long.
 Data: <p p&#149;&#247;           > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020215F2D900, 16 bytes long.
 Data: < &#192;n&#149;&#247;           > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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