Task 38581770

Name HIF2A_A21_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1855_1
Workunit 31545948
Created 12 Dec 2025, 14:46:19 UTC
Sent 12 Dec 2025, 14:46:28 UTC
Report deadline 17 Dec 2025, 14:46:28 UTC
Received 13 Dec 2025, 13:48:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 59 min 18 sec
CPU time 2 hours 58 min 58 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 451.42 MB
Peak swap size 6.58 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:49:15 (107400): wrapper (7.9.26016): starting
11:49:15 (107400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
11:49:16 (107400): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:49:16 (107400): 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\19\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\19\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
14:47:24 (107400): C:/Windows/system32/cmd.exe exited; CPU time 10738.921875
14:47:24 (107400): 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: 218348697 bytes.
Dumping objects ->
{3835260} normal block at 0x0000020DAF829170, 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 0x0000020DAF828BC0, 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 0x0000020DAF828680, 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 0x0000020DAF829100, 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 0x0000020DAF8288B0, 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 0x0000020DB14A3B70, 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 0x0000020DAF85D360, 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 0x0000020DAF7FB280, 8 bytes long.
 Data: <   &#177;    > 00 00 1E B1 0D 02 00 00 
{3834557} normal block at 0x0000020DAF85D290, 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 0x0000020DAF7FAFB0, 8 bytes long.
 Data: < 3P&#177;    > 90 33 50 B1 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020DAF803EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020DAF7EC990, 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 0x0000020DAF804FD0, 16 bytes long.
 Data: < b &#175;            > 18 62 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020DAF805AC0, 16 bytes long.
 Data: <&#240;a &#175;            > F0 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020DAF7FEFC0, 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 0x0000020DAF805A70, 16 bytes long.
 Data: <&#200;a &#175;            > C8 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020DAF8059D0, 16 bytes long.
 Data: <&#160;a &#175;            > A0 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020DAF805480, 16 bytes long.
 Data: <xa &#175;            > 78 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020DAF805430, 16 bytes long.
 Data: <Pa &#175;            > 50 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020DAF8013D0, 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 0x0000020DAF8057A0, 16 bytes long.
 Data: <hd~&#175;            > 68 64 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020DAF7FFB00, 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 0x0000020DAF805890, 16 bytes long.
 Data: <@d~&#175;            > 40 64 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020DAF8053E0, 16 bytes long.
 Data: < d~&#175;            > 18 64 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020DAF805340, 16 bytes long.
 Data: <&#240;c~&#175;            > F0 63 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020DAF805C50, 16 bytes long.
 Data: <&#200;c~&#175;            > C8 63 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020DAF805520, 16 bytes long.
 Data: <&#160;c~&#175;            > A0 63 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020DAF805C00, 16 bytes long.
 Data: <xc~&#175;            > 78 63 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020DAF7FFA40, 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 0x0000020DAF8052A0, 16 bytes long.
 Data: <Pc~&#175;            > 50 63 7E AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020DAF7E6350, 320 bytes long.
 Data: <&#160;R &#175;    @&#250; &#175;    > A0 52 80 AF 0D 02 00 00 40 FA 7F AF 0D 02 00 00 
{274} normal block at 0x0000020DAF805DE0, 16 bytes long.
 Data: <0a &#175;            > 30 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020DAF805B10, 16 bytes long.
 Data: < a &#175;            > 08 61 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020DAF7FF9E0, 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 0x0000020DAF805660, 16 bytes long.
 Data: <&#224;` &#175;            > E0 60 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020DAF7FF920, 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 0x0000020DAF805980, 16 bytes long.
 Data: <(` &#175;            > 28 60 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020DAF805610, 16 bytes long.
 Data: < ` &#175;            > 00 60 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020DAF8052F0, 16 bytes long.
 Data: <&#216;_ &#175;            > D8 5F 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020DAF805BB0, 16 bytes long.
 Data: <&#176;_ &#175;            > B0 5F 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020DAF805250, 16 bytes long.
 Data: < _ &#175;            > 88 5F 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020DAF805390, 16 bytes long.
 Data: <`_ &#175;            > 60 5F 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020DAF804F30, 16 bytes long.
 Data: <P  &#175;            > 50 10 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020DAF801050, 40 bytes long.
 Data: <0O &#175;    p;J&#177;    > 30 4F 80 AF 0D 02 00 00 70 3B 4A B1 0D 02 00 00 
{260} normal block at 0x0000020DAF805200, 16 bytes long.
 Data: <@_ &#175;            > 40 5F 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020DAF805B60, 16 bytes long.
 Data: < _ &#175;            > 18 5F 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020DAF7FF6E0, 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 0x0000020DAF805D40, 16 bytes long.
 Data: <&#240;^ &#175;            > F0 5E 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020DAF805EF0, 992 bytes long.
 Data: <@] &#175;    &#224;&#246; &#175;    > 40 5D 80 AF 0D 02 00 00 E0 F6 7F AF 0D 02 00 00 
{92} normal block at 0x0000020DAF7FF500, 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 0x0000020DAF7FB050, 16 bytes long.
 Data: <&#192;  &#175;            > C0 10 80 AF 0D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020DAF8010C0, 40 bytes long.
 Data: <P&#176; &#175;     &#245; &#175;    > 50 B0 7F AF 0D 02 00 00 00 F5 7F AF 0D 02 00 00 
{69} normal block at 0x0000020DAF7FA830, 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 0x0000020DAF7FA6F0, 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 0x0000020DAF7FAC40, 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 0x0000020DAF7FA5B0, 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 0x0000020DAF7FAEC0, 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 0x0000020DAF7FA470, 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 0x0000020DAF7FA6A0, 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 0x0000020DAF7FADD0, 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 0x0000020DAF7FB190, 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 0x0000020DAF7FB230, 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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