Task 38616338

Name HIF2A_2_A18_A22_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND9123_0
Workunit 31568268
Created 17 Apr 2026, 19:54:40 UTC
Sent 17 Apr 2026, 19:54:43 UTC
Report deadline 22 Apr 2026, 19:54:43 UTC
Received 18 Apr 2026, 17:57:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 1 hours 38 min 27 sec
CPU time 1 hours 38 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.61 MB
Peak swap size 12.63 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:20:32 (31636): wrapper (7.9.26016): starting
18:20:32 (31636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
18:20:33 (31636): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:20:33 (31636): 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\2\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\2\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
19:56:58 (31636): C:/Windows/system32/cmd.exe exited; CPU time 5907.031250
19:56:58 (31636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 121650684 bytes.
Dumping objects ->
{3835540} normal block at 0x0000022E78E30C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x0000022E78E30CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835518} normal block at 0x0000022E78E30B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835507} normal block at 0x0000022E78E30840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835496} normal block at 0x0000022E78E30AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835465} normal block at 0x0000022E78F24670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x0000022E78F3BE30, 85 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) : {3835451} normal block at 0x0000022E772AD830, 8 bytes long.
 Data: <  (w.   > 00 00 28 77 2E 02 00 00 
{3834679} normal block at 0x0000022E78F3BB10, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022E772ADB00, 8 bytes long.
 Data: <&#192;5&#248;x.   > C0 35 F8 78 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022E772A0C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022E772A1890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022E772B47B0, 16 bytes long.
 Data: <h\+w.           > 68 5C 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E772B4760, 16 bytes long.
 Data: <@\+w.           > 40 5C 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022E772B12A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022E772B5070, 16 bytes long.
 Data: < \+w.           > 18 5C 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022E772B4AD0, 16 bytes long.
 Data: <&#240;[+w.           > F0 5B 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022E772B4990, 16 bytes long.
 Data: <&#200;[+w.           > C8 5B 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022E772B5430, 16 bytes long.
 Data: <&#160;[+w.           > A0 5B 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022E7729D5D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022E772B5020, 16 bytes long.
 Data: < &#178;)w.           > 88 B2 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022E772B1240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022E772B4F80, 16 bytes long.
 Data: <`&#178;)w.           > 60 B2 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022E772B4CB0, 16 bytes long.
 Data: <8&#178;)w.           > 38 B2 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022E772B51B0, 16 bytes long.
 Data: < &#178;)w.           > 10 B2 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022E772B5160, 16 bytes long.
 Data: <&#232;&#177;)w.           > E8 B1 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E772B4A30, 16 bytes long.
 Data: <&#192;&#177;)w.           > C0 B1 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022E772B53E0, 16 bytes long.
 Data: < &#177;)w.           > 98 B1 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022E772B0B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022E772B54D0, 16 bytes long.
 Data: <p&#177;)w.           > 70 B1 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022E7729B170, 320 bytes long.
 Data: <&#208;T+w.     +w.   > D0 54 2B 77 2E 02 00 00 20 0B 2B 77 2E 02 00 00 
{273} normal block at 0x0000022E772B4710, 16 bytes long.
 Data: < [+w.           > 80 5B 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022E772B4670, 16 bytes long.
 Data: <X[+w.           > 58 5B 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022E772B0700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022E772B5340, 16 bytes long.
 Data: <0[+w.           > 30 5B 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022E772B0EE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022E772B4A80, 16 bytes long.
 Data: <xZ+w.           > 78 5A 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E772B4940, 16 bytes long.
 Data: <PZ+w.           > 50 5A 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022E772B5390, 16 bytes long.
 Data: <(Z+w.           > 28 5A 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E772B4FD0, 16 bytes long.
 Data: < Z+w.           > 00 5A 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E772B5200, 16 bytes long.
 Data: <&#216;Y+w.           > D8 59 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022E772B4F30, 16 bytes long.
 Data: <&#176;Y+w.           > B0 59 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E772B4C60, 16 bytes long.
 Data: <&#208;&#195;)w.           > D0 C3 29 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022E7729C3D0, 40 bytes long.
 Data: <`L+w.   pF&#242;x.   > 60 4C 2B 77 2E 02 00 00 70 46 F2 78 2E 02 00 00 
{259} normal block at 0x0000022E772B50C0, 16 bytes long.
 Data: < Y+w.           > 90 59 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022E772B5110, 16 bytes long.
 Data: <hY+w.           > 68 59 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022E772B0A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022E772B52F0, 16 bytes long.
 Data: <@Y+w.           > 40 59 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022E772B5940, 992 bytes long.
 Data: <&#240;R+w.     +w.   > F0 52 2B 77 2E 02 00 00 00 0A 2B 77 2E 02 00 00 
{91} normal block at 0x0000022E772B06A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022E772ADAB0, 16 bytes long.
 Data: <` +w.           > 60 04 2B 77 2E 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022E772B0460, 40 bytes long.
 Data: <&#176;&#218;*w.   &#160; +w.   > B0 DA 2A 77 2E 02 00 00 A0 06 2B 77 2E 02 00 00 
{68} normal block at 0x0000022E772ACE80, 16 bytes long.
 Data: < &#234;&#187;9&#247;           > 80 EA BB 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022E772ACE30, 16 bytes long.
 Data: <@&#233;&#187;9&#247;           > 40 E9 BB 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022E772AD510, 16 bytes long.
 Data: <&#248;W&#184;9&#247;           > F8 57 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E772AD010, 16 bytes long.
 Data: <&#216;W&#184;9&#247;           > D8 57 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E772AD100, 16 bytes long.
 Data: <P &#184;9&#247;           > 50 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E772AD6A0, 16 bytes long.
 Data: <0 &#184;9&#247;           > 30 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022E772ADCE0, 16 bytes long.
 Data: <&#224; &#184;9&#247;           > E0 02 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022E772AD380, 16 bytes long.
 Data: <  &#184;9&#247;           > 10 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022E772AD330, 16 bytes long.
 Data: <p &#184;9&#247;           > 70 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022E772ACF20, 16 bytes long.
 Data: < &#192;&#182;9&#247;           > 18 C0 B6 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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