Task 38582369

Name HIF2A_A31_A23_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6836_0
Workunit 31546690
Created 13 Dec 2025, 3:02:34 UTC
Sent 13 Dec 2025, 3:02:45 UTC
Report deadline 18 Dec 2025, 3:02:45 UTC
Received 13 Dec 2025, 5:21:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642860
Run time 2 hours 18 min 35 sec
CPU time 2 hours 18 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,075.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.59 MB
Peak swap size 12.80 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:03:54 (17400): wrapper (7.9.26016): starting
04:03:54 (17400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23_equil.pdb
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23_mdlambda.pdb
QB_A31_A23_min.pdb
QB_A31_A23_npt.pdb
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
QB_A31_A23_therm.pdb
run.bat
run.sh
04:03:55 (17400): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:03:55 (17400): 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\32\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\32\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
06:19:43 (17400): C:/Windows/system32/cmd.exe exited; CPU time 8315.093750
06:19:43 (17400): 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: 179733649 bytes.
Dumping objects ->
{3835363} normal block at 0x000002460AFC8D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835352} normal block at 0x000002460AFC91F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835341} normal block at 0x000002460AFC8E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835330} normal block at 0x000002460AFC9730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x000002460AFC9500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835288} normal block at 0x000002460CCA4370, 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) : {3835275} normal block at 0x000002460AF9DA20, 8 bytes long.
 Data: <  8 F   > 00 00 38 0B 46 02 00 00 
{3833963} normal block at 0x000002460AF9D660, 8 bytes long.
 Data: <@O&#250; F   > 40 4F FA 0A 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002460AF90C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002460AF92620, 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 0x000002460AFA6220, 16 bytes long.
 Data: <&#248;f&#250; F           > F8 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002460AFA5550, 16 bytes long.
 Data: <&#208;f&#250; F           > D0 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002460AFA1740, 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 0x000002460AFA5F50, 16 bytes long.
 Data: <&#168;f&#250; F           > A8 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002460AFA5500, 16 bytes long.
 Data: < f&#250; F           > 80 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002460AFA5410, 16 bytes long.
 Data: <Xf&#250; F           > 58 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002460AFA61D0, 16 bytes long.
 Data: <0f&#250; F           > 30 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002460AFA0500, 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 0x000002460AFA6180, 16 bytes long.
 Data: <&#216;&#180;&#248; F           > D8 B4 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002460AFA15C0, 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 0x000002460AFA5F00, 16 bytes long.
 Data: <&#176;&#180;&#248; F           > B0 B4 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002460AFA5EB0, 16 bytes long.
 Data: < &#180;&#248; F           > 88 B4 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002460AFA5E60, 16 bytes long.
 Data: <`&#180;&#248; F           > 60 B4 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002460AFA60E0, 16 bytes long.
 Data: <8&#180;&#248; F           > 38 B4 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002460AFA5D70, 16 bytes long.
 Data: < &#180;&#248; F           > 10 B4 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002460AFA6130, 16 bytes long.
 Data: <&#232;&#179;&#248; F           > E8 B3 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002460AFA19E0, 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 0x000002460AFA5B90, 16 bytes long.
 Data: <&#192;&#179;&#248; F           > C0 B3 F8 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002460AF8B3C0, 320 bytes long.
 Data: < [&#250; F   &#224; &#250; F   > 90 5B FA 0A 46 02 00 00 E0 19 FA 0A 46 02 00 00 
{277} normal block at 0x000002460AFA6360, 16 bytes long.
 Data: < f&#250; F           > 10 66 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002460AFA58C0, 16 bytes long.
 Data: <&#232;e&#250; F           > E8 65 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002460AFA0D80, 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 0x000002460AFA6040, 16 bytes long.
 Data: <&#192;e&#250; F           > C0 65 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002460AFA1620, 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 0x000002460AFA5CD0, 16 bytes long.
 Data: < e&#250; F           > 08 65 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002460AFA5C30, 16 bytes long.
 Data: <&#224;d&#250; F           > E0 64 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002460AFA5BE0, 16 bytes long.
 Data: <&#184;d&#250; F           > B8 64 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002460AFA5870, 16 bytes long.
 Data: < d&#250; F           > 90 64 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002460AFA5820, 16 bytes long.
 Data: <hd&#250; F           > 68 64 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002460AFA5460, 16 bytes long.
 Data: <@d&#250; F           > 40 64 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002460AFA5AF0, 16 bytes long.
 Data: <&#208;	&#250; F           > D0 09 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002460AFA09D0, 40 bytes long.
 Data: <&#240;Z&#250; F   pC&#202; F   > F0 5A FA 0A 46 02 00 00 70 43 CA 0C 46 02 00 00 
{263} normal block at 0x000002460AFA57D0, 16 bytes long.
 Data: < d&#250; F           > 20 64 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002460AFA5FF0, 16 bytes long.
 Data: <&#248;c&#250; F           > F8 63 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002460AFA16E0, 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 0x000002460AFA5E10, 16 bytes long.
 Data: <&#208;c&#250; F           > D0 63 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002460AFA63D0, 992 bytes long.
 Data: < ^&#250; F   &#224; &#250; F   > 10 5E FA 0A 46 02 00 00 E0 16 FA 0A 46 02 00 00 
{95} normal block at 0x000002460AFA1500, 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 0x000002460AF9DD90, 16 bytes long.
 Data: <&#224; &#250; F           > E0 05 FA 0A 46 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002460AFA05E0, 40 bytes long.
 Data: < &#221;&#249; F     &#250; F   > 90 DD F9 0A 46 02 00 00 00 15 FA 0A 46 02 00 00 
{72} normal block at 0x000002460AF9D250, 16 bytes long.
 Data: < &#234;J &#246;           > 80 EA 4A B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002460AF9DB10, 16 bytes long.
 Data: <@&#233;J &#246;           > 40 E9 4A B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002460AF9D480, 16 bytes long.
 Data: <&#248;WG &#246;           > F8 57 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002460AF9DAC0, 16 bytes long.
 Data: <&#216;WG &#246;           > D8 57 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002460AF9D9D0, 16 bytes long.
 Data: <P G &#246;           > 50 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002460AF9D110, 16 bytes long.
 Data: <0 G &#246;           > 30 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002460AF9D340, 16 bytes long.
 Data: <&#224; G &#246;           > E0 02 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002460AF9D070, 16 bytes long.
 Data: <  G &#246;           > 10 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002460AF9D980, 16 bytes long.
 Data: <p G &#246;           > 70 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002460AF9D890, 16 bytes long.
 Data: < &#192;E &#246;           > 18 C0 45 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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