Task 38583088

Name HIF2A_A21_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0193_0
Workunit 31547286
Created 13 Dec 2025, 19:04:15 UTC
Sent 13 Dec 2025, 19:04:19 UTC
Report deadline 18 Dec 2025, 19:04:19 UTC
Received 14 Dec 2025, 6:08:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 8 hours 53 min 27 sec
CPU time 8 hours 35 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.09 MB
Peak swap size 12.51 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:15:11 (3944): wrapper (7.9.26016): starting
13:15:11 (3944): 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
13:15:12 (3944): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:12 (3944): 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\18\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\18\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
22:07:31 (3944): C:/Windows/system32/cmd.exe exited; CPU time 30942.968750
22:07:31 (3944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 472694271 bytes.
Dumping objects ->
{3835322} normal block at 0x0000022C1CB8C400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000022C1CB34760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000022C1CB346F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000022C1CB34680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000022C1CB34610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000022C1E9D44C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000022C1E9ED900, 235 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) : {3835233} normal block at 0x0000022C1CB2D900, 8 bytes long.
 Data: <    ,   > 00 00 06 1D 2C 02 00 00 
{3834591} normal block at 0x0000022C1E9EDBB0, 235 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 0x0000022C1CB2DDB0, 8 bytes long.
 Data: <&#224;&#212;&#177; ,   > E0 D4 B1 1C 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022C1CB20EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C1CB22140, 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 0x0000022C1CB35390, 16 bytes long.
 Data: < d&#179; ,           > 98 64 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C1CB35A70, 16 bytes long.
 Data: <pd&#179; ,           > 70 64 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C1CB309E0, 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 0x0000022C1CB35B60, 16 bytes long.
 Data: <Hd&#179; ,           > 48 64 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C1CB35250, 16 bytes long.
 Data: < d&#179; ,           > 20 64 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C1CB35A20, 16 bytes long.
 Data: <&#248;c&#179; ,           > F8 63 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C1CB35200, 16 bytes long.
 Data: <&#208;c&#179; ,           > D0 63 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C1CB34BC0, 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 0x0000022C1CB359D0, 16 bytes long.
 Data: <&#184; &#178; ,           > B8 04 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C1CB30EC0, 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 0x0000022C1CB35E80, 16 bytes long.
 Data: <  &#178; ,           > 90 04 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C1CB35930, 16 bytes long.
 Data: <h &#178; ,           > 68 04 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C1CB35750, 16 bytes long.
 Data: <@ &#178; ,           > 40 04 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C1CB35E30, 16 bytes long.
 Data: <  &#178; ,           > 18 04 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C1CB35C00, 16 bytes long.
 Data: <&#240; &#178; ,           > F0 03 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C1CB35480, 16 bytes long.
 Data: <&#200; &#178; ,           > C8 03 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C1CB30F80, 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 0x0000022C1CB35570, 16 bytes long.
 Data: <&#160; &#178; ,           > A0 03 B2 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C1CB203A0, 320 bytes long.
 Data: <pU&#179; ,     &#179; ,   > 70 55 B3 1C 2C 02 00 00 80 0F B3 1C 2C 02 00 00 
{274} normal block at 0x0000022C1CB35CA0, 16 bytes long.
 Data: <&#176;c&#179; ,           > B0 63 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C1CB35CF0, 16 bytes long.
 Data: < c&#179; ,           > 88 63 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C1CB31400, 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 0x0000022C1CB35D40, 16 bytes long.
 Data: <`c&#179; ,           > 60 63 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C1CB31340, 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 0x0000022C1CB36100, 16 bytes long.
 Data: <&#168;b&#179; ,           > A8 62 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C1CB354D0, 16 bytes long.
 Data: < b&#179; ,           > 80 62 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C1CB35AC0, 16 bytes long.
 Data: <Xb&#179; ,           > 58 62 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C1CB36010, 16 bytes long.
 Data: <0b&#179; ,           > 30 62 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C1CB358E0, 16 bytes long.
 Data: < b&#179; ,           > 08 62 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C1CB36060, 16 bytes long.
 Data: <&#224;a&#179; ,           > E0 61 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C1CB35890, 16 bytes long.
 Data: < I&#179; ,           > 20 49 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C1CB34920, 40 bytes long.
 Data: < X&#179; ,   &#192;D  ,   > 90 58 B3 1C 2C 02 00 00 C0 44 9D 1E 2C 02 00 00 
{260} normal block at 0x0000022C1CB35BB0, 16 bytes long.
 Data: <&#192;a&#179; ,           > C0 61 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C1CB35840, 16 bytes long.
 Data: < a&#179; ,           > 98 61 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C1CB30D40, 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 0x0000022C1CB35700, 16 bytes long.
 Data: <pa&#179; ,           > 70 61 B3 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C1CB36170, 992 bytes long.
 Data: < W&#179; ,   @ &#179; ,   > 00 57 B3 1C 2C 02 00 00 40 0D B3 1C 2C 02 00 00 
{92} normal block at 0x0000022C1CB30680, 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 0x0000022C1CB2D3B0, 16 bytes long.
 Data: <P&#196;&#177; ,           > 50 C4 B1 1C 2C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022C1CB1C450, 40 bytes long.
 Data: <&#176;&#211;&#178; ,     &#179; ,   > B0 D3 B2 1C 2C 02 00 00 80 06 B3 1C 2C 02 00 00 
{69} normal block at 0x0000022C1CB2D090, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C1CB2D310, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C1CB2D040, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C1CB2D810, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C1CB2D5E0, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C1CB2CFF0, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C1CB2DA90, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C1CB2D770, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C1CB2DC20, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C1CB2D7C0, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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