Task 38581920

Name HIF2A_A21_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7338_0
Workunit 31546312
Created 12 Dec 2025, 17:23:19 UTC
Sent 12 Dec 2025, 17:23:36 UTC
Report deadline 17 Dec 2025, 17:23:36 UTC
Received 12 Dec 2025, 20:21:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 2 hours 57 min 26 sec
CPU time 2 hours 57 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,768.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.34 MB
Peak swap size 12.64 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:26:22 (11576): wrapper (7.9.26016): starting
09:26:22 (11576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07_equil.pdb
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07_mdlambda.pdb
QB_A21_A07_min.pdb
QB_A21_A07_npt.pdb
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
QB_A21_A07_therm.pdb
run.bat
run.sh
09:26:23 (11576): Library/usr/bin/tar.exe exited; CPU time 1.109375
09:26:23 (11576): 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.
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
12:20:02 (11576): C:/Windows/system32/cmd.exe exited; CPU time 10670.640625
12:20:02 (11576): 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: 166639845 bytes.
Dumping objects ->
{3835195} normal block at 0x000002394E4D4D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002394E4D4CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002394E4D4E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000002394E4D4C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000002394E4D4B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000002395023A480, 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) : {3835107} normal block at 0x000002394E4CDAE0, 8 bytes long.
 Data: <  &#150;N9   > 00 00 96 4E 39 02 00 00 
{3833957} normal block at 0x000002394E4CD720, 8 bytes long.
 Data: < &#212;KN9   > 20 D4 4B 4E 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002394E4C0960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002394E4C1640, 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 0x000002394E4D6120, 16 bytes long.
 Data: <8gMN9           > 38 67 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002394E4D5A40, 16 bytes long.
 Data: < gMN9           > 10 67 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002394E4D0AA0, 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 0x000002394E4D5F90, 16 bytes long.
 Data: <&#232;fMN9           > E8 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002394E4D5950, 16 bytes long.
 Data: <&#192;fMN9           > C0 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002394E4D54F0, 16 bytes long.
 Data: < fMN9           > 98 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002394E4D5B30, 16 bytes long.
 Data: <pfMN9           > 70 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002394E4D4F40, 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 0x000002394E4D54A0, 16 bytes long.
 Data: <h LN9           > 68 04 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002394E4D08C0, 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 0x000002394E4D5630, 16 bytes long.
 Data: <@ LN9           > 40 04 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002394E4D5F40, 16 bytes long.
 Data: <  LN9           > 18 04 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002394E4D5AE0, 16 bytes long.
 Data: <&#240; LN9           > F0 03 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002394E4D5C70, 16 bytes long.
 Data: <&#200; LN9           > C8 03 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002394E4D6080, 16 bytes long.
 Data: <&#160; LN9           > A0 03 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002394E4D5720, 16 bytes long.
 Data: <x LN9           > 78 03 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002394E4D0860, 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 0x000002394E4D62B0, 16 bytes long.
 Data: <P LN9           > 50 03 4C 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002394E4C0350, 320 bytes long.
 Data: <&#176;bMN9   ` MN9   > B0 62 4D 4E 39 02 00 00 60 08 4D 4E 39 02 00 00 
{274} normal block at 0x000002394E4D5900, 16 bytes long.
 Data: <PfMN9           > 50 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002394E4D6300, 16 bytes long.
 Data: <(fMN9           > 28 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002394E4D0680, 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 0x000002394E4D55E0, 16 bytes long.
 Data: < fMN9           > 00 66 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002394E4D0E00, 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 0x000002394E4D5EA0, 16 bytes long.
 Data: <HeMN9           > 48 65 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002394E4D61C0, 16 bytes long.
 Data: < eMN9           > 20 65 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002394E4D6170, 16 bytes long.
 Data: <&#248;dMN9           > F8 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002394E4D5EF0, 16 bytes long.
 Data: <&#208;dMN9           > D0 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002394E4D5540, 16 bytes long.
 Data: <&#168;dMN9           > A8 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002394E4D6350, 16 bytes long.
 Data: < dMN9           > 80 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002394E4D5C20, 16 bytes long.
 Data: <&#192;KMN9           > C0 4B 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002394E4D4BC0, 40 bytes long.
 Data: < \MN9    &#164;#P9   > 20 5C 4D 4E 39 02 00 00 80 A4 23 50 39 02 00 00 
{260} normal block at 0x000002394E4D5CC0, 16 bytes long.
 Data: <`dMN9           > 60 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002394E4D60D0, 16 bytes long.
 Data: <8dMN9           > 38 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002394E4D0DA0, 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 0x000002394E4D59A0, 16 bytes long.
 Data: < dMN9           > 10 64 4D 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002394E4D6410, 992 bytes long.
 Data: <&#160;YMN9   &#160; MN9   > A0 59 4D 4E 39 02 00 00 A0 0D 4D 4E 39 02 00 00 
{92} normal block at 0x000002394E4D1040, 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 0x000002394E4CD130, 16 bytes long.
 Data: <&#224;&#216;KN9           > E0 D8 4B 4E 39 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002394E4BD8E0, 40 bytes long.
 Data: <0&#209;LN9   @ MN9   > 30 D1 4C 4E 39 02 00 00 40 10 4D 4E 39 02 00 00 
{69} normal block at 0x000002394E4CD5E0, 16 bytes long.
 Data: < &#234;&#225;&#146;&#246;           > 80 EA E1 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002394E4CD860, 16 bytes long.
 Data: <@&#233;&#225;&#146;&#246;           > 40 E9 E1 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002394E4CCE10, 16 bytes long.
 Data: <&#248;W&#222;&#146;&#246;           > F8 57 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002394E4CD0E0, 16 bytes long.
 Data: <&#216;W&#222;&#146;&#246;           > D8 57 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002394E4CD7C0, 16 bytes long.
 Data: <P &#222;&#146;&#246;           > 50 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002394E4CD180, 16 bytes long.
 Data: <0 &#222;&#146;&#246;           > 30 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002394E4CD9A0, 16 bytes long.
 Data: <&#224; &#222;&#146;&#246;           > E0 02 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002394E4CD9F0, 16 bytes long.
 Data: <  &#222;&#146;&#246;           > 10 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002394E4CCF50, 16 bytes long.
 Data: <p &#222;&#146;&#246;           > 70 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002394E4CCFF0, 16 bytes long.
 Data: < &#192;&#220;&#146;&#246;           > 18 C0 DC 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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