Task 38583329

Name HIF2A_A21_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1855_0
Workunit 31547476
Created 14 Dec 2025, 1:40:17 UTC
Sent 14 Dec 2025, 1:40:20 UTC
Report deadline 19 Dec 2025, 1:40:20 UTC
Received 14 Dec 2025, 23:10:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 4 hours 42 min 35 sec
CPU time 4 hours 42 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.21 MB
Peak swap size 5.00 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:24:18 (25008): wrapper (7.9.26016): starting
12:24:18 (25008): 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
12:24:19 (25008): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:24:19 (25008): 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 'D:\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 'D:\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
17:09:41 (25008): C:/Windows/system32/cmd.exe exited; CPU time 16955.718750
17:09:41 (25008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 317494349 bytes.
Dumping objects ->
{3835521} normal block at 0x000001FA4EF15170, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835510} normal block at 0x000001FA50C17660, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835499} normal block at 0x000001FA50C17300, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835488} normal block at 0x000001FA50C15F20, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835477} normal block at 0x000001FA50C172A0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835446} normal block at 0x000001FA4EF15090, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000001FA4EF0D3B0, 8 bytes long.
 Data: <  FO&#250;   > 00 00 46 4F FA 01 00 00 
{3833963} normal block at 0x000001FA4EF0D360, 8 bytes long.
 Data: < &#218;&#239;N&#250;   > 80 DA EF 4E FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FA4EF022F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FA4EEFF770, 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 0x000001FA4EF16280, 16 bytes long.
 Data: <&#232;h&#241;N&#250;           > E8 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FA4EF15790, 16 bytes long.
 Data: <&#192;h&#241;N&#250;           > C0 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FA4EF11880, 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 0x000001FA4EF15BA0, 16 bytes long.
 Data: < h&#241;N&#250;           > 98 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FA4EF15C40, 16 bytes long.
 Data: <ph&#241;N&#250;           > 70 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FA4EF15740, 16 bytes long.
 Data: <Hh&#241;N&#250;           > 48 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FA4EF15D80, 16 bytes long.
 Data: < h&#241;N&#250;           > 20 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FA4EF15020, 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 0x000001FA4EF156F0, 16 bytes long.
 Data: < T&#241;N&#250;           > 98 54 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FA4EF113A0, 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 0x000001FA4EF156A0, 16 bytes long.
 Data: <pT&#241;N&#250;           > 70 54 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FA4EF15AB0, 16 bytes long.
 Data: <HT&#241;N&#250;           > 48 54 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FA4EF15650, 16 bytes long.
 Data: < T&#241;N&#250;           > 20 54 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FA4EF16000, 16 bytes long.
 Data: <&#248;S&#241;N&#250;           > F8 53 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FA4EF15C90, 16 bytes long.
 Data: <&#208;S&#241;N&#250;           > D0 53 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FA4EF15D30, 16 bytes long.
 Data: <&#168;S&#241;N&#250;           > A8 53 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FA4EF117C0, 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 0x000001FA4EF15A10, 16 bytes long.
 Data: < S&#241;N&#250;           > 80 53 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FA4EF15380, 320 bytes long.
 Data: < Z&#241;N&#250;   &#192; &#241;N&#250;   > 10 5A F1 4E FA 01 00 00 C0 17 F1 4E FA 01 00 00 
{277} normal block at 0x000001FA4EF15970, 16 bytes long.
 Data: < h&#241;N&#250;           > 00 68 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FA4EF15600, 16 bytes long.
 Data: <&#216;g&#241;N&#250;           > D8 67 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FA4EF11340, 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 0x000001FA4EF15830, 16 bytes long.
 Data: <&#176;g&#241;N&#250;           > B0 67 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FA4EF11220, 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 0x000001FA4EF16460, 16 bytes long.
 Data: <&#248;f&#241;N&#250;           > F8 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FA4EF16190, 16 bytes long.
 Data: <&#208;f&#241;N&#250;           > D0 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FA4EF16550, 16 bytes long.
 Data: <&#168;f&#241;N&#250;           > A8 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FA4EF16140, 16 bytes long.
 Data: < f&#241;N&#250;           > 80 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FA4EF15E20, 16 bytes long.
 Data: <Xf&#241;N&#250;           > 58 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FA4EF157E0, 16 bytes long.
 Data: <0f&#241;N&#250;           > 30 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FA4EF159C0, 16 bytes long.
 Data: <0L&#241;N&#250;           > 30 4C F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FA4EF14C30, 40 bytes long.
 Data: <&#192;Y&#241;N&#250;    P&#241;N&#250;   > C0 59 F1 4E FA 01 00 00 90 50 F1 4E FA 01 00 00 
{263} normal block at 0x000001FA4EF163C0, 16 bytes long.
 Data: < f&#241;N&#250;           > 10 66 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FA4EF15A60, 16 bytes long.
 Data: <&#232;e&#241;N&#250;           > E8 65 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FA4EF11AC0, 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 0x000001FA4EF164B0, 16 bytes long.
 Data: <&#192;e&#241;N&#250;           > C0 65 F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FA4EF165C0, 992 bytes long.
 Data: <&#176;d&#241;N&#250;   &#192; &#241;N&#250;   > B0 64 F1 4E FA 01 00 00 C0 1A F1 4E FA 01 00 00 
{95} normal block at 0x000001FA4EF11400, 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 0x000001FA4EF0DCC0, 16 bytes long.
 Data: <&#240; &#241;N&#250;           > F0 0E F1 4E FA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FA4EF10EF0, 40 bytes long.
 Data: <&#192;&#220;&#240;N&#250;     &#241;N&#250;   > C0 DC F0 4E FA 01 00 00 00 14 F1 4E FA 01 00 00 
{72} normal block at 0x000001FA4EF0DA40, 16 bytes long.
 Data: < &#234;J&#222;&#247;           > 80 EA 4A DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FA4EF0DEF0, 16 bytes long.
 Data: <@&#233;J&#222;&#247;           > 40 E9 4A DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FA4EF0D7C0, 16 bytes long.
 Data: <&#248;WG&#222;&#247;           > F8 57 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FA4EF0DE00, 16 bytes long.
 Data: <&#216;WG&#222;&#247;           > D8 57 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FA4EF0D130, 16 bytes long.
 Data: <P G&#222;&#247;           > 50 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FA4EF0D310, 16 bytes long.
 Data: <0 G&#222;&#247;           > 30 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FA4EF0D860, 16 bytes long.
 Data: <&#224; G&#222;&#247;           > E0 02 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FA4EF0D720, 16 bytes long.
 Data: <  G&#222;&#247;           > 10 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FA4EF0D0E0, 16 bytes long.
 Data: <p G&#222;&#247;           > 70 04 47 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FA4EF0D4F0, 16 bytes long.
 Data: < &#192;E&#222;&#247;           > 18 C0 45 DE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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