Task 38581705

Name HIF2A_A07_A04_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1973_0
Workunit 31546152
Created 12 Dec 2025, 13:33:39 UTC
Sent 12 Dec 2025, 13:33:47 UTC
Report deadline 17 Dec 2025, 13:33:47 UTC
Received 12 Dec 2025, 16:36:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608932
Run time 2 hours 48 min 35 sec
CPU time 2 hours 35 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,157.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.16 MB
Peak swap size 6.45 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
13:35:02 (45152): wrapper (7.9.26016): starting
13:35:02 (45152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
13:35:03 (45152): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:35:03 (45152): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835169} normal block at 0x0000016A80FB7000, 8 bytes long.
 Data: <    j   > 00 00 F5 80 6A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000016A82BF25C0, 1080 bytes long.
 Data: <<y      X       > 3C 79 00 00 CD CD CD CD 58 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016A80FC0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:07:53 (51796): wrapper (7.9.26016): starting
16:07:53 (51796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
16:33:43 (51796): C:/Windows/system32/cmd.exe exited; CPU time 1439.234375
16:33:43 (51796): 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: 31647438 bytes.
Dumping objects ->
{3849940} normal block at 0x000001F26D9E14F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849929} normal block at 0x000001F26D9E1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849918} normal block at 0x000001F26D9E16B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849907} normal block at 0x000001F26D9E13A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849896} normal block at 0x000001F26D9E1250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849865} normal block at 0x000001F26DAD5560, 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) : {3849852} normal block at 0x000001F26BF58970, 8 bytes long.
 Data: <  &#191;m&#242;   > 00 00 BF 6D F2 01 00 00 
{3848640} normal block at 0x000001F26BF57F20, 8 bytes long.
 Data: <P&#235;&#158;m&#242;   > 50 EB 9E 6D F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F26BF619B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F26BF4DDA0, 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 0x000001F26BF63620, 16 bytes long.
 Data: <8Q&#246;k&#242;           > 38 51 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F26BF635D0, 16 bytes long.
 Data: < Q&#246;k&#242;           > 10 51 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F26BF5CBC0, 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 0x000001F26BF62FE0, 16 bytes long.
 Data: <&#232;P&#246;k&#242;           > E8 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F26BF63670, 16 bytes long.
 Data: <&#192;P&#246;k&#242;           > C0 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F26BF62A40, 16 bytes long.
 Data: < P&#246;k&#242;           > 98 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F26BF63990, 16 bytes long.
 Data: <pP&#246;k&#242;           > 70 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F26BF5EA50, 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 0x000001F26BF63940, 16 bytes long.
 Data: < a&#244;k&#242;           > 88 61 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F26BF5CCE0, 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 0x000001F26BF63580, 16 bytes long.
 Data: <`a&#244;k&#242;           > 60 61 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F26BF63530, 16 bytes long.
 Data: <8a&#244;k&#242;           > 38 61 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F26BF63850, 16 bytes long.
 Data: < a&#244;k&#242;           > 10 61 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F26BF62EA0, 16 bytes long.
 Data: <&#232;`&#244;k&#242;           > E8 60 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F26BF63440, 16 bytes long.
 Data: <&#192;`&#244;k&#242;           > C0 60 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F26BF63350, 16 bytes long.
 Data: < `&#244;k&#242;           > 98 60 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F26BF5D6A0, 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 0x000001F26BF62EF0, 16 bytes long.
 Data: <p`&#244;k&#242;           > 70 60 F4 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F26BF46070, 320 bytes long.
 Data: <&#240;.&#246;k&#242;   &#160;&#214;&#245;k&#242;   > F0 2E F6 6B F2 01 00 00 A0 D6 F5 6B F2 01 00 00 
{274} normal block at 0x000001F26BF633A0, 16 bytes long.
 Data: <PP&#246;k&#242;           > 50 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F26BF63490, 16 bytes long.
 Data: <(P&#246;k&#242;           > 28 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F26BF5D340, 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 0x000001F26BF63760, 16 bytes long.
 Data: < P&#246;k&#242;           > 00 50 F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F26BF5C7A0, 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 0x000001F26BF62AE0, 16 bytes long.
 Data: <HO&#246;k&#242;           > 48 4F F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F26BF63800, 16 bytes long.
 Data: < O&#246;k&#242;           > 20 4F F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F26BF63710, 16 bytes long.
 Data: <&#248;N&#246;k&#242;           > F8 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F26BF637B0, 16 bytes long.
 Data: <&#208;N&#246;k&#242;           > D0 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F26BF62F90, 16 bytes long.
 Data: <&#168;N&#246;k&#242;           > A8 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F26BF62F40, 16 bytes long.
 Data: < N&#246;k&#242;           > 80 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F26BF638F0, 16 bytes long.
 Data: <&#240;&#229;&#245;k&#242;           > F0 E5 F5 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F26BF5E5F0, 40 bytes long.
 Data: <&#240;8&#246;k&#242;   `U&#173;m&#242;   > F0 38 F6 6B F2 01 00 00 60 55 AD 6D F2 01 00 00 
{260} normal block at 0x000001F26BF63300, 16 bytes long.
 Data: <`N&#246;k&#242;           > 60 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F26BF63120, 16 bytes long.
 Data: <8N&#246;k&#242;           > 38 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F26BF5CE60, 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 0x000001F26BF638A0, 16 bytes long.
 Data: < N&#246;k&#242;           > 10 4E F6 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F26BF64E10, 992 bytes long.
 Data: <&#160;8&#246;k&#242;   `&#206;&#245;k&#242;   > A0 38 F6 6B F2 01 00 00 60 CE F5 6B F2 01 00 00 
{92} normal block at 0x000001F26BF5CDA0, 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 0x000001F26BF588D0, 16 bytes long.
 Data: <&#160;&#228;&#245;k&#242;           > A0 E4 F5 6B F2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F26BF5E4A0, 40 bytes long.
 Data: <&#208; &#245;k&#242;   &#160;&#205;&#245;k&#242;   > D0 88 F5 6B F2 01 00 00 A0 CD F5 6B F2 01 00 00 
{69} normal block at 0x000001F26BF58150, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 0A 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F26BF58100, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 0A 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F26BF57ED0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F26BF58A60, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F26BF58060, 16 bytes long.
 Data: <P   &#246;           > 50 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F26BF58920, 16 bytes long.
 Data: <0   &#246;           > 30 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F26BF581A0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F26BF57C50, 16 bytes long.
 Data: <    &#246;           > 10 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F26BF57DE0, 16 bytes long.
 Data: <p   &#246;           > 70 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F26BF58740, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 05 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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