Task 38615310

Name HIF2A_2_A39_A30_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND5704_0
Workunit 31567611
Created 17 Apr 2026, 16:48:33 UTC
Sent 17 Apr 2026, 17:05:52 UTC
Report deadline 22 Apr 2026, 17:05:52 UTC
Received 17 Apr 2026, 19:37:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648183
Run time 2 hours 32 min 1 sec
CPU time 2 hours 33 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,863.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.27 MB
Peak swap size 6.54 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:06:49 (16816): wrapper (7.9.26016): starting
13:06:49 (16816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
13:06:51 (16816): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:06:51 (16816): 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
15:37:35 (16816): C:/Windows/system32/cmd.exe exited; CPU time 9237.109375
15:37:35 (16816): 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: 143963683 bytes.
Dumping objects ->
{3835190} normal block at 0x0000024051558E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000024051559180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000024051559110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x0000024051559AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000024051558D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x00000240530EB970, 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) : {3835102} normal block at 0x000002405152D3B0, 8 bytes long.
 Data: <  PQ@   > 00 00 50 51 40 02 00 00 
{3833963} normal block at 0x000002405152D630, 8 bytes long.
 Data: < &#216;QQ@   > 20 D8 51 51 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024051521110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000240515224E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024051536570, 16 bytes long.
 Data: <&#232;jSQ@           > E8 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024051535CB0, 16 bytes long.
 Data: <&#192;jSQ@           > C0 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002405152F9B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024051535EE0, 16 bytes long.
 Data: < jSQ@           > 98 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024051535C10, 16 bytes long.
 Data: <pjSQ@           > 70 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024051536520, 16 bytes long.
 Data: <HjSQ@           > 48 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240515364D0, 16 bytes long.
 Data: < jSQ@           > 20 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024051531040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024051536020, 16 bytes long.
 Data: <X RQ@           > 58 08 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002405152F950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024051536700, 16 bytes long.
 Data: <0 RQ@           > 30 08 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024051536480, 16 bytes long.
 Data: <  RQ@           > 08 08 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024051535B70, 16 bytes long.
 Data: <&#224; RQ@           > E0 07 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024051535F30, 16 bytes long.
 Data: <&#184; RQ@           > B8 07 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024051535E90, 16 bytes long.
 Data: <  RQ@           > 90 07 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024051535FD0, 16 bytes long.
 Data: <h RQ@           > 68 07 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000240515301F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024051535F80, 16 bytes long.
 Data: <@ RQ@           > 40 07 52 51 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024051520740, 320 bytes long.
 Data: < _SQ@   &#240; SQ@   > 80 5F 53 51 40 02 00 00 F0 01 53 51 40 02 00 00 
{277} normal block at 0x0000024051535C60, 16 bytes long.
 Data: < jSQ@           > 00 6A 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024051535A80, 16 bytes long.
 Data: <&#216;iSQ@           > D8 69 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002405152F470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024051535DA0, 16 bytes long.
 Data: <&#176;iSQ@           > B0 69 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024051530250, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024051535DF0, 16 bytes long.
 Data: <&#248;hSQ@           > F8 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024051536070, 16 bytes long.
 Data: <&#208;hSQ@           > D0 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000240515360C0, 16 bytes long.
 Data: <&#168;hSQ@           > A8 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000240515359E0, 16 bytes long.
 Data: < hSQ@           > 80 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000240515363E0, 16 bytes long.
 Data: <XhSQ@           > 58 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024051536200, 16 bytes long.
 Data: <0hSQ@           > 30 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000240515362F0, 16 bytes long.
 Data: <  SQ@           > 20 11 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024051531120, 40 bytes long.
 Data: <&#240;bSQ@   p&#185; S@   > F0 62 53 51 40 02 00 00 70 B9 0E 53 40 02 00 00 
{263} normal block at 0x0000024051535850, 16 bytes long.
 Data: < hSQ@           > 10 68 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000240515362A0, 16 bytes long.
 Data: <&#232;gSQ@           > E8 67 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002405152F710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024051535BC0, 16 bytes long.
 Data: <&#192;gSQ@           > C0 67 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000240515367C0, 992 bytes long.
 Data: <&#192;[SQ@    &#247;RQ@   > C0 5B 53 51 40 02 00 00 10 F7 52 51 40 02 00 00 
{95} normal block at 0x0000024051530190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002405152D8B0, 16 bytes long.
 Data: <  SQ@           > 90 11 53 51 40 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024051531190, 40 bytes long.
 Data: <&#176;&#216;RQ@     SQ@   > B0 D8 52 51 40 02 00 00 90 01 53 51 40 02 00 00 
{72} normal block at 0x000002405152D5E0, 16 bytes long.
 Data: < &#234; &#132;&#247;           > 80 EA 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002405152DDB0, 16 bytes long.
 Data: <@&#233; &#132;&#247;           > 40 E9 1F 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002405152D7C0, 16 bytes long.
 Data: <&#248;W &#132;&#247;           > F8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002405152DAE0, 16 bytes long.
 Data: <&#216;W &#132;&#247;           > D8 57 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002405152D860, 16 bytes long.
 Data: <P  &#132;&#247;           > 50 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002405152D720, 16 bytes long.
 Data: <0  &#132;&#247;           > 30 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002405152DEF0, 16 bytes long.
 Data: <&#224;  &#132;&#247;           > E0 02 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002405152D4A0, 16 bytes long.
 Data: <   &#132;&#247;           > 10 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002405152D1D0, 16 bytes long.
 Data: <p  &#132;&#247;           > 70 04 1C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002405152D6D0, 16 bytes long.
 Data: < &#192; &#132;&#247;           > 18 C0 1A 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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