Task 38583328

Name HIF2A_A21_A08_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND2755_0
Workunit 31547475
Created 14 Dec 2025, 1:37:55 UTC
Sent 14 Dec 2025, 1:38:05 UTC
Report deadline 19 Dec 2025, 1:38:05 UTC
Received 14 Dec 2025, 8:51:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 4 min 3 sec
CPU time 3 hours 2 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.41 MB
Peak swap size 6.58 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:47:41 (156024): wrapper (7.9.26016): starting
06:47:41 (156024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
06:47:42 (156024): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:47:42 (156024): 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\17\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\17\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
09:50:36 (156024): C:/Windows/system32/cmd.exe exited; CPU time 10968.125000
09:50:36 (156024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 210496677 bytes.
Dumping objects ->
{3835260} normal block at 0x0000023136417010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000023136416FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000023136416C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000231364168A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000023136416C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000002313802C2F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000231364531E0, 141 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) : {3835171} normal block at 0x00000231363E7E70, 8 bytes long.
 Data: <  961   > 00 00 39 36 31 02 00 00 
{3834557} normal block at 0x0000023136453A00, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000231363E83C0, 8 bytes long.
 Data: <@e 81   > 40 65 0C 38 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000231363F1C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000231363D64D0, 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 0x00000231363F31F0, 16 bytes long.
 Data: <&#216;??61           > D8 3F 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000231363F3650, 16 bytes long.
 Data: <&#176;??61           > B0 3F 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000231363ECCD0, 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 0x00000231363F35B0, 16 bytes long.
 Data: < ??61           > 88 3F 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000231363F2CF0, 16 bytes long.
 Data: <`??61           > 60 3F 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000231363F3C40, 16 bytes long.
 Data: <8??61           > 38 3F 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000231363F3AB0, 16 bytes long.
 Data: < ??61           > 10 3F 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000231363EE9F0, 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 0x00000231363F3560, 16 bytes long.
 Data: <hd=61           > 68 64 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000231363ED390, 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 0x00000231363F3060, 16 bytes long.
 Data: <@d=61           > 40 64 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231363F39C0, 16 bytes long.
 Data: < d=61           > 18 64 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000231363F3470, 16 bytes long.
 Data: <&#240;c=61           > F0 63 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000231363F3010, 16 bytes long.
 Data: <&#200;c=61           > C8 63 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000231363F3420, 16 bytes long.
 Data: <&#160;c=61           > A0 63 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000231363F3330, 16 bytes long.
 Data: <xc=61           > 78 63 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000231363ED3F0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x00000231363F3510, 16 bytes long.
 Data: <Pc=61           > 50 63 3D 36 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231363D6350, 320 bytes long.
 Data: < 5?61   &#240;&#211;>61   > 10 35 3F 36 31 02 00 00 F0 D3 3E 36 31 02 00 00 
{274} normal block at 0x00000231363F2E80, 16 bytes long.
 Data: <&#240;>?61           > F0 3E 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000231363F38D0, 16 bytes long.
 Data: <&#200;>?61           > C8 3E 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000231363EC9D0, 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 0x00000231363F3880, 16 bytes long.
 Data: <&#160;>?61           > A0 3E 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231363EC850, 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 0x00000231363F36A0, 16 bytes long.
 Data: <&#232;=?61           > E8 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231363F37E0, 16 bytes long.
 Data: <&#192;=?61           > C0 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000231363F31A0, 16 bytes long.
 Data: < =?61           > 98 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000231363F3A60, 16 bytes long.
 Data: <p=?61           > 70 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000231363F3150, 16 bytes long.
 Data: <H=?61           > 48 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000231363F3830, 16 bytes long.
 Data: < =?61           > 20 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000231363F3920, 16 bytes long.
 Data: <@&#235;>61           > 40 EB 3E 36 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000231363EEB40, 40 bytes long.
 Data: < 9?61   &#240;&#194; 81   > 20 39 3F 36 31 02 00 00 F0 C2 02 38 31 02 00 00 
{260} normal block at 0x00000231363F3B00, 16 bytes long.
 Data: < =?61           > 00 3D 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000231363F3100, 16 bytes long.
 Data: <&#216;<?61           > D8 3C 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000231363ECFD0, 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 0x00000231363F3A10, 16 bytes long.
 Data: <&#176;<?61           > B0 3C 3F 36 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000231363F3CB0, 992 bytes long.
 Data: < :?61   &#208;&#207;>61   > 10 3A 3F 36 31 02 00 00 D0 CF 3E 36 31 02 00 00 
{92} normal block at 0x00000231363EC730, 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 0x00000231363E7920, 16 bytes long.
 Data: < &#236;>61           > 20 EC 3E 36 31 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000231363EEC20, 40 bytes long.
 Data: < y>61   0&#199;>61   > 20 79 3E 36 31 02 00 00 30 C7 3E 36 31 02 00 00 
{69} normal block at 0x00000231363E8230, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000231363E8780, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000231363E7D80, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000231363E8280, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000231363E80A0, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000231363E7D30, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000231363E8500, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000231363E7FB0, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000231363E84B0, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000231363E7AB0, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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