Task 38617551

Name HIF2A_2_A02_A24_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND3234_0
Workunit 31569193
Created 18 Apr 2026, 5:19:38 UTC
Sent 18 Apr 2026, 5:19:50 UTC
Report deadline 23 Apr 2026, 5:19:50 UTC
Received 18 Apr 2026, 8:11:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 2 hours 45 min 58 sec
CPU time 2 hours 36 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,414.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.72 MB
Peak swap size 9.47 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:26:21 (597164): wrapper (7.9.26016): starting
00:26:21 (597164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
00:26:22 (597164): Library/usr/bin/tar.exe exited; CPU time 0.140625
00:26:22 (597164): 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\0\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\0\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
03:10:57 (597164): C:/Windows/system32/cmd.exe exited; CPU time 9407.968750
03:10:57 (597164): 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: 223429385 bytes.
Dumping objects ->
{3835247} normal block at 0x0000020E1FB8E1E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000020E1FB8E170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000020E1FB8DFB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x0000020E1FB8DED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000020E1FB8E3A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x0000020E2192CB80, 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) : {3835159} normal block at 0x0000020E1FABC520, 8 bytes long.
 Data: <        > 00 00 01 20 0E 02 00 00 
{3833957} normal block at 0x0000020E1FABC7F0, 8 bytes long.
 Data: <&#240;&#169;&#171;     > F0 A9 AB 1F 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020E1FAA0340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E1FAA7E90, 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 0x0000020E1FABC3E0, 16 bytes long.
 Data: <&#232;&#237;&#171;             > E8 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020E1FABC6B0, 16 bytes long.
 Data: <&#192;&#237;&#171;             > C0 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E1FABFA10, 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 0x0000020E1FABC390, 16 bytes long.
 Data: < &#237;&#171;             > 98 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E1FABC250, 16 bytes long.
 Data: <p&#237;&#171;             > 70 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E1FABC1B0, 16 bytes long.
 Data: <H&#237;&#171;             > 48 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020E1FABC110, 16 bytes long.
 Data: < &#237;&#171;             > 20 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E1FAD3D00, 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 0x0000020E1FABC480, 16 bytes long.
 Data: < .&#173;             > 98 2E AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020E1FABF170, 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 0x0000020E1FABBFD0, 16 bytes long.
 Data: <p.&#173;             > 70 2E AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E1FABBC10, 16 bytes long.
 Data: <H.&#173;             > 48 2E AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E1FABC660, 16 bytes long.
 Data: < .&#173;             > 20 2E AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E1FABBB70, 16 bytes long.
 Data: <&#248;-&#173;             > F8 2D AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E1FABC700, 16 bytes long.
 Data: <&#208;-&#173;             > D0 2D AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E1FABBB20, 16 bytes long.
 Data: <&#168;-&#173;             > A8 2D AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E1FABF290, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020E1FABBBC0, 16 bytes long.
 Data: < -&#173;             > 80 2D AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E1FAD2D80, 320 bytes long.
 Data: <&#192;&#187;&#171;      &#242;&#171;     > C0 BB AB 1F 0E 02 00 00 90 F2 AB 1F 0E 02 00 00 
{274} normal block at 0x0000020E1FABBAD0, 16 bytes long.
 Data: < &#237;&#171;             > 00 ED AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E1FABBA80, 16 bytes long.
 Data: <&#216;&#236;&#171;             > D8 EC AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E1FABF8F0, 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 0x0000020E1FABBDF0, 16 bytes long.
 Data: <&#176;&#236;&#171;             > B0 EC AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E1FABF470, 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 0x0000020E1FABC160, 16 bytes long.
 Data: <&#248;&#235;&#171;             > F8 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E1FABC9D0, 16 bytes long.
 Data: <&#208;&#235;&#171;             > D0 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E1FABC930, 16 bytes long.
 Data: <&#168;&#235;&#171;             > A8 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E1FABC8E0, 16 bytes long.
 Data: < &#235;&#171;             > 80 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020E1FABC7A0, 16 bytes long.
 Data: <X&#235;&#171;             > 58 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E1FABC070, 16 bytes long.
 Data: <0&#235;&#171;             > 30 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020E1FABBD00, 16 bytes long.
 Data: < <&#173;             > 20 3C AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E1FAD3C20, 40 bytes long.
 Data: < &#189;&#171;      &#203;&#146;!    > 00 BD AB 1F 0E 02 00 00 80 CB 92 21 0E 02 00 00 
{260} normal block at 0x0000020E1FABBC60, 16 bytes long.
 Data: < &#235;&#171;             > 10 EB AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020E1FABBF80, 16 bytes long.
 Data: <&#232;&#234;&#171;             > E8 EA AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E1FAB2210, 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 0x0000020E1FABC340, 16 bytes long.
 Data: <&#192;&#234;&#171;             > C0 EA AB 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020E1FABEAC0, 992 bytes long.
 Data: <@&#195;&#171;      "&#171;     > 40 C3 AB 1F 0E 02 00 00 10 22 AB 1F 0E 02 00 00 
{92} normal block at 0x0000020E1FAB1EB0, 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 0x0000020E1FABC610, 16 bytes long.
 Data: < <&#173;             > 90 3C AD 1F 0E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020E1FAD3C90, 40 bytes long.
 Data: < &#198;&#171;     &#176; &#171;     > 10 C6 AB 1F 0E 02 00 00 B0 1E AB 1F 0E 02 00 00 
{69} normal block at 0x0000020E1FABBF30, 16 bytes long.
 Data: < &#234;& &#246;           > 80 EA 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E1FAC83D0, 16 bytes long.
 Data: <@&#233;& &#246;           > 40 E9 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E1FAC8380, 16 bytes long.
 Data: <&#248;W# &#246;           > F8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E1FAC8330, 16 bytes long.
 Data: <&#216;W# &#246;           > D8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E1FAC82E0, 16 bytes long.
 Data: <P # &#246;           > 50 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E1FAC8240, 16 bytes long.
 Data: <0 # &#246;           > 30 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E1FAC7D90, 16 bytes long.
 Data: <&#224; # &#246;           > E0 02 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E1FAC81F0, 16 bytes long.
 Data: <  # &#246;           > 10 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020E1FAC7D40, 16 bytes long.
 Data: <p # &#246;           > 70 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020E1FAC7E80, 16 bytes long.
 Data: < &#192;! &#246;           > 18 C0 21 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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