Task 38581819

Name HIF2A_A29_A22_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND1647_0
Workunit 31546233
Created 12 Dec 2025, 15:44:14 UTC
Sent 12 Dec 2025, 15:44:27 UTC
Report deadline 17 Dec 2025, 15:44:27 UTC
Received 12 Dec 2025, 21:34:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627682
Run time 2 hours 5 min 38 sec
CPU time 1 hours 57 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 57,422.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.89 MB
Peak swap size 5.14 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:29:28 (21608): wrapper (7.9.26016): starting
20:29:28 (21608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
20:29:29 (21608): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:29 (21608): 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
22:34:17 (21608): C:/Windows/system32/cmd.exe exited; CPU time 7061.296875
22:34:17 (21608): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 128255365 bytes.
Dumping objects ->
{3835313} normal block at 0x000002943BF93400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x000002943BF92BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000002943BF92B40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x000002943BF93470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000002943A3F5B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x000002943C00C530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002943BF48EC0, 180 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) : {3835224} normal block at 0x000002943A3EFA30, 8 bytes long.
 Data: <  &#134;:&#148;   > 00 00 86 3A 94 02 00 00 
{3834593} normal block at 0x000002943BF48920, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002943A3EF9E0, 8 bytes long.
 Data: <&#208;&#230;&#241;;&#148;   > D0 E6 F1 3B 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002943A3E2770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002943A3E4200, 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 0x000002943A3F7C20, 16 bytes long.
 Data: <&#168; ?:&#148;           > A8 80 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002943A3F74F0, 16 bytes long.
 Data: <  ?:&#148;           > 80 80 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002943A3F2610, 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 0x000002943A3F74A0, 16 bytes long.
 Data: <X ?:&#148;           > 58 80 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002943A3F7B30, 16 bytes long.
 Data: <0 ?:&#148;           > 30 80 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002943A3F79A0, 16 bytes long.
 Data: <  ?:&#148;           > 08 80 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002943A3F70E0, 16 bytes long.
 Data: <&#224; ?:&#148;           > E0 7F 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002943A3F5570, 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 0x000002943A3F76D0, 16 bytes long.
 Data: < $?:&#148;           > 18 24 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002943A3F3450, 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 0x000002943A3F7450, 16 bytes long.
 Data: <&#240;#?:&#148;           > F0 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002943A3F7770, 16 bytes long.
 Data: <&#200;#?:&#148;           > C8 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002943A3F7400, 16 bytes long.
 Data: <&#160;#?:&#148;           > A0 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002943A3F7680, 16 bytes long.
 Data: <x#?:&#148;           > 78 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002943A3F7720, 16 bytes long.
 Data: <P#?:&#148;           > 50 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002943A3F7630, 16 bytes long.
 Data: <(#?:&#148;           > 28 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002943A3F2DF0, 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 0x000002943A3F7180, 16 bytes long.
 Data: < #?:&#148;           > 00 23 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002943A3F2300, 320 bytes long.
 Data: < q?:&#148;   &#240;-?:&#148;   > 80 71 3F 3A 94 02 00 00 F0 2D 3F 3A 94 02 00 00 
{277} normal block at 0x000002943A3F7900, 16 bytes long.
 Data: <&#192; ?:&#148;           > C0 7F 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002943A3F7220, 16 bytes long.
 Data: <  ?:&#148;           > 98 7F 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002943A3F30F0, 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 0x000002943A3F7270, 16 bytes long.
 Data: <p ?:&#148;           > 70 7F 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002943A3F3210, 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 0x000002943A3F7590, 16 bytes long.
 Data: <&#184;~?:&#148;           > B8 7E 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002943A3F7860, 16 bytes long.
 Data: < ~?:&#148;           > 90 7E 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002943A3F6E60, 16 bytes long.
 Data: <h~?:&#148;           > 68 7E 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002943A3F7090, 16 bytes long.
 Data: <@~?:&#148;           > 40 7E 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002943A3F7130, 16 bytes long.
 Data: < ~?:&#148;           > 18 7E 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002943A3F72C0, 16 bytes long.
 Data: <&#240;}?:&#148;           > F0 7D 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002943A3F77C0, 16 bytes long.
 Data: < X?:&#148;           > 10 58 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002943A3F5810, 40 bytes long.
 Data: <&#192;w?:&#148;   0&#197; <&#148;   > C0 77 3F 3A 94 02 00 00 30 C5 00 3C 94 02 00 00 
{263} normal block at 0x000002943A3F7810, 16 bytes long.
 Data: <&#208;}?:&#148;           > D0 7D 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002943A3F6E10, 16 bytes long.
 Data: <&#168;}?:&#148;           > A8 7D 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002943A3F3390, 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 0x000002943A3F6F00, 16 bytes long.
 Data: < }?:&#148;           > 80 7D 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002943A3F7D80, 992 bytes long.
 Data: < o?:&#148;    3?:&#148;   > 00 6F 3F 3A 94 02 00 00 90 33 3F 3A 94 02 00 00 
{95} normal block at 0x000002943A3F2FD0, 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 0x000002943A3EF620, 16 bytes long.
 Data: <p\?:&#148;           > 70 5C 3F 3A 94 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002943A3F5C70, 40 bytes long.
 Data: < &#246;>:&#148;   &#208;/?:&#148;   > 20 F6 3E 3A 94 02 00 00 D0 2F 3F 3A 94 02 00 00 
{72} normal block at 0x000002943A3EF170, 16 bytes long.
 Data: < &#234;?&#254;&#247;           > 80 EA 3F FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002943A3EED10, 16 bytes long.
 Data: <@&#233;?&#254;&#247;           > 40 E9 3F FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002943A3EF670, 16 bytes long.
 Data: <&#248;W<&#254;&#247;           > F8 57 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002943A3EF120, 16 bytes long.
 Data: <&#216;W<&#254;&#247;           > D8 57 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002943A3EF6C0, 16 bytes long.
 Data: <P <&#254;&#247;           > 50 04 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002943A3EECC0, 16 bytes long.
 Data: <0 <&#254;&#247;           > 30 04 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002943A3EF990, 16 bytes long.
 Data: <&#224; <&#254;&#247;           > E0 02 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002943A3EEDB0, 16 bytes long.
 Data: <  <&#254;&#247;           > 10 04 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002943A3EF7B0, 16 bytes long.
 Data: <p <&#254;&#247;           > 70 04 3C FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002943A3EF0D0, 16 bytes long.
 Data: < &#192;:&#254;&#247;           > 18 C0 3A FE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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