Task 38582319

Name HIF2A_A14_A09_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6346_0
Workunit 31546645
Created 13 Dec 2025, 1:46:38 UTC
Sent 13 Dec 2025, 1:46:41 UTC
Report deadline 18 Dec 2025, 1:46:41 UTC
Received 13 Dec 2025, 4:59:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647677
Run time 3 hours 11 min 46 sec
CPU time 3 hours 6 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,727.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.40 MB
Peak swap size 9.54 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:48:14 (14332): wrapper (7.9.26016): starting
02:48:14 (14332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
02:48:15 (14332): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:48:15 (14332): 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\22\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\22\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
05:58:39 (14332): C:/Windows/system32/cmd.exe exited; CPU time 11175.343750
05:58:39 (14332): 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: 174023561 bytes.
Dumping objects ->
{3835288} normal block at 0x0000021991C2DC70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x000002198FF04840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002198FF048B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x000002198FF04760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002198FF046F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x0000021991C77680, 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) : {3835199} normal block at 0x000002198FEFDE40, 8 bytes long.
 Data: <  &#237;     > 00 00 ED 8F 19 02 00 00 
{3833957} normal block at 0x000002198FEFDBC0, 8 bytes long.
 Data: <`&#213;&#238;     > 60 D5 EE 8F 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002198FEF0810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002198FEF2220, 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 0x000002198FF05CB0, 16 bytes long.
 Data: <&#232;e&#240;             > E8 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002198FF06020, 16 bytes long.
 Data: <&#192;e&#240;             > C0 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002198FF012B0, 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 0x000002198FF06160, 16 bytes long.
 Data: < e&#240;             > 98 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002198FF05A80, 16 bytes long.
 Data: <pe&#240;             > 70 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002198FF05C10, 16 bytes long.
 Data: <He&#240;             > 48 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002198FF05AD0, 16 bytes long.
 Data: < e&#240;             > 20 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002198FF04D10, 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 0x000002198FF059E0, 16 bytes long.
 Data: < &#179;&#238;             > 18 B3 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002198FF00C50, 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 0x000002198FF05FD0, 16 bytes long.
 Data: <&#240;&#178;&#238;             > F0 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002198FF05B20, 16 bytes long.
 Data: <&#200;&#178;&#238;             > C8 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002198FF05F30, 16 bytes long.
 Data: <&#160;&#178;&#238;             > A0 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002198FF05440, 16 bytes long.
 Data: <x&#178;&#238;             > 78 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002198FF053F0, 16 bytes long.
 Data: <P&#178;&#238;             > 50 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002198FF05620, 16 bytes long.
 Data: <(&#178;&#238;             > 28 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002198FF00D10, 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 0x000002198FF06110, 16 bytes long.
 Data: < &#178;&#238;             > 00 B2 EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002198FEEB200, 320 bytes long.
 Data: < a&#240;       &#240;     > 10 61 F0 8F 19 02 00 00 10 0D F0 8F 19 02 00 00 
{274} normal block at 0x000002198FF05850, 16 bytes long.
 Data: < e&#240;             > 00 65 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002198FF05A30, 16 bytes long.
 Data: <&#216;d&#240;             > D8 64 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002198FF01250, 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 0x000002198FF055D0, 16 bytes long.
 Data: <&#176;d&#240;             > B0 64 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002198FF00CB0, 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 0x000002198FF05EE0, 16 bytes long.
 Data: <&#248;c&#240;             > F8 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002198FF05940, 16 bytes long.
 Data: <&#208;c&#240;             > D0 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002198FF061B0, 16 bytes long.
 Data: <&#168;c&#240;             > A8 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002198FF057B0, 16 bytes long.
 Data: < c&#240;             > 80 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002198FF06070, 16 bytes long.
 Data: <Xc&#240;             > 58 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002198FF05E90, 16 bytes long.
 Data: <0c&#240;             > 30 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002198FF053A0, 16 bytes long.
 Data: <&#160;L&#240;             > A0 4C F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002198FF04CA0, 40 bytes long.
 Data: <&#160;S&#240;      v&#199;&#145;    > A0 53 F0 8F 19 02 00 00 80 76 C7 91 19 02 00 00 
{260} normal block at 0x000002198FF05C60, 16 bytes long.
 Data: < c&#240;             > 10 63 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002198FF05670, 16 bytes long.
 Data: <&#232;b&#240;             > E8 62 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002198FF00FB0, 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 0x000002198FF05DA0, 16 bytes long.
 Data: <&#192;b&#240;             > C0 62 F0 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002198FF062C0, 992 bytes long.
 Data: <&#160;]&#240;     &#176; &#240;     > A0 5D F0 8F 19 02 00 00 B0 0F F0 8F 19 02 00 00 
{92} normal block at 0x000002198FF01070, 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 0x000002198FEFD350, 16 bytes long.
 Data: < &#218;&#238;             > 20 DA EE 8F 19 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002198FEEDA20, 40 bytes long.
 Data: <P&#211;&#239;     p &#240;     > 50 D3 EF 8F 19 02 00 00 70 10 F0 8F 19 02 00 00 
{69} normal block at 0x000002198FEFDD00, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 15 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002198FEFDB70, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 15 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002198FEFDC60, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002198FEFD940, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002198FEFD850, 16 bytes long.
 Data: <P   &#247;           > 50 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002198FEFD210, 16 bytes long.
 Data: <0   &#247;           > 30 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002198FEFD6C0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002198FEFD8F0, 16 bytes long.
 Data: <    &#247;           > 10 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002198FEFDC10, 16 bytes long.
 Data: <p   &#247;           > 70 04 12 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002198FEFDDA0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 10 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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