Task 38617131

Name hif2a_A09_A10_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4276_0
Workunit 31568857
Created 18 Apr 2026, 1:54:07 UTC
Sent 18 Apr 2026, 1:54:21 UTC
Report deadline 23 Apr 2026, 1:54:21 UTC
Received 18 Apr 2026, 11:59:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 49 min 17 sec
CPU time 1 hours 49 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.94 MB
Peak swap size 6.57 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:11:16 (17164): wrapper (7.9.26016): starting
12:11:16 (17164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
12:11:17 (17164): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:11:17 (17164): 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\1\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\1\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
13:59:02 (17164): C:/Windows/system32/cmd.exe exited; CPU time 6557.421875
13:59:02 (17164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 111427113 bytes.
Dumping objects ->
{3835275} normal block at 0x000002747CECA650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000002747CEC9930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002747CEA53F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000002747CEA5230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000002747CEA51C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000002747EB648D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002747EB7EA80, 102 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) : {3835186} normal block at 0x000002747CE9D7E0, 8 bytes long.
 Data: <  &#226;|t   > 00 00 E2 7C 74 02 00 00 
{3834568} normal block at 0x000002747EB7E7C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002747CE9D920, 8 bytes long.
 Data: < &#217;&#232;|t   > 10 D9 E8 7C 74 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002747CE90D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002747CE92540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002747CEA67B0, 16 bytes long.
 Data: < n&#234;|t           > 18 6E EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002747CEA61C0, 16 bytes long.
 Data: <&#240;m&#234;|t           > F0 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002747CEA1430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002747CEA6210, 16 bytes long.
 Data: <&#200;m&#234;|t           > C8 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002747CEA5EF0, 16 bytes long.
 Data: <&#160;m&#234;|t           > A0 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002747CEA5CC0, 16 bytes long.
 Data: <xm&#234;|t           > 78 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002747CEA6A80, 16 bytes long.
 Data: <Pm&#234;|t           > 50 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002747CEA52A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002747CEA5C70, 16 bytes long.
 Data: <  &#234;|t           > 88 0E EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002747CEA1670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002747CEA6440, 16 bytes long.
 Data: <` &#234;|t           > 60 0E EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002747CEA6760, 16 bytes long.
 Data: <8 &#234;|t           > 38 0E EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002747CEA6850, 16 bytes long.
 Data: <  &#234;|t           > 10 0E EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002747CEA5EA0, 16 bytes long.
 Data: <&#232; &#234;|t           > E8 0D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002747CEA6940, 16 bytes long.
 Data: <&#192; &#234;|t           > C0 0D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002747CEA6A30, 16 bytes long.
 Data: <  &#234;|t           > 98 0D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002747CEA1E50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002747CEA6710, 16 bytes long.
 Data: <p &#234;|t           > 70 0D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002747CEA0D70, 320 bytes long.
 Data: < g&#234;|t   P &#234;|t   > 10 67 EA 7C 74 02 00 00 50 1E EA 7C 74 02 00 00 
{275} normal block at 0x000002747CEA6170, 16 bytes long.
 Data: <0m&#234;|t           > 30 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002747CEA5E50, 16 bytes long.
 Data: < m&#234;|t           > 08 6D EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002747CEA1970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002747CEA5E00, 16 bytes long.
 Data: <&#224;l&#234;|t           > E0 6C EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002747CEA11F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002747CEA5DB0, 16 bytes long.
 Data: <(l&#234;|t           > 28 6C EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002747CEA6030, 16 bytes long.
 Data: < l&#234;|t           > 00 6C EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002747CEA64E0, 16 bytes long.
 Data: <&#216;k&#234;|t           > D8 6B EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002747CEA5FE0, 16 bytes long.
 Data: <&#176;k&#234;|t           > B0 6B EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002747CEA5D10, 16 bytes long.
 Data: < k&#234;|t           > 88 6B EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002747CEA5D60, 16 bytes long.
 Data: <`k&#234;|t           > 60 6B EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002747CEA63F0, 16 bytes long.
 Data: < O&#234;|t           > 20 4F EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002747CEA4F20, 40 bytes long.
 Data: <&#240;c&#234;|t   &#208;H&#182;~t   > F0 63 EA 7C 74 02 00 00 D0 48 B6 7E 74 02 00 00 
{261} normal block at 0x000002747CEA63A0, 16 bytes long.
 Data: <@k&#234;|t           > 40 6B EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002747CEA6670, 16 bytes long.
 Data: < k&#234;|t           > 18 6B EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002747CEA1250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002747CEA5F40, 16 bytes long.
 Data: <&#240;j&#234;|t           > F0 6A EA 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002747CEA6AF0, 992 bytes long.
 Data: <@_&#234;|t   P &#234;|t   > 40 5F EA 7C 74 02 00 00 50 12 EA 7C 74 02 00 00 
{93} normal block at 0x000002747CEA1490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002747CE9D380, 16 bytes long.
 Data: < &#200;&#232;|t           > 80 C8 E8 7C 74 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002747CE8C880, 40 bytes long.
 Data: < &#211;&#233;|t     &#234;|t   > 80 D3 E9 7C 74 02 00 00 90 14 EA 7C 74 02 00 00 
{70} normal block at 0x000002747CE9D8D0, 16 bytes long.
 Data: < &#234;H+&#247;           > 80 EA 48 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002747CE9D510, 16 bytes long.
 Data: <@&#233;H+&#247;           > 40 E9 48 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002747CE9E190, 16 bytes long.
 Data: <&#248;WE+&#247;           > F8 57 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002747CE9D560, 16 bytes long.
 Data: <&#216;WE+&#247;           > D8 57 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002747CE9D6F0, 16 bytes long.
 Data: <P E+&#247;           > 50 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002747CE9DA60, 16 bytes long.
 Data: <0 E+&#247;           > 30 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002747CE9D970, 16 bytes long.
 Data: <&#224; E+&#247;           > E0 02 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002747CE9D740, 16 bytes long.
 Data: <  E+&#247;           > 10 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002747CE9D880, 16 bytes long.
 Data: <p E+&#247;           > 70 04 45 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002747CE9E0A0, 16 bytes long.
 Data: < &#192;C+&#247;           > 18 C0 43 2B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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