Task 38611883

Name hif2a_A39_A27_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND6814_0
Workunit 31564556
Created 16 Apr 2026, 0:34:11 UTC
Sent 16 Apr 2026, 0:34:14 UTC
Report deadline 21 Apr 2026, 0:34:14 UTC
Received 16 Apr 2026, 7:15:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652075
Run time 3 hours 9 min 35 sec
CPU time 3 hours 9 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,746.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 397.75 MB
Peak swap size 6.38 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:06:13 (7296): wrapper (7.9.26016): starting
21:06:13 (7296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
21:06:14 (7296): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:14 (7296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001FD30BCFE90>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
  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
00:12:58 (7296): C:/Windows/system32/cmd.exe exited; CPU time 11375.906250
00:12:58 (7296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 139216111 bytes.
Dumping objects ->
{3835179} normal block at 0x00000259C5682060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x00000259C5682990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x00000259C5682450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835146} normal block at 0x00000259C3BEACA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835135} normal block at 0x00000259C3BEAC30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835104} normal block at 0x00000259C572C440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835091} normal block at 0x00000259C3BEDF00, 8 bytes long.
 Data: <  &#186;&#195;Y   > 00 00 BA C3 59 02 00 00 
{3833941} normal block at 0x00000259C3BEDEB0, 8 bytes long.
 Data: <`&#146;&#193;&#195;Y   > 60 92 C1 C3 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000259C3BF00B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259C3BD5C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000259C3BE65F0, 16 bytes long.
 Data: <&#232;&&#191;&#195;Y           > E8 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259C3BE6410, 16 bytes long.
 Data: <&#192;&&#191;&#195;Y           > C0 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000259C3BEC310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000259C3BE63C0, 16 bytes long.
 Data: < &&#191;&#195;Y           > 98 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259C3BE60A0, 16 bytes long.
 Data: <p&&#191;&#195;Y           > 70 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259C3BE5DD0, 16 bytes long.
 Data: <H&&#191;&#195;Y           > 48 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000259C3BE5D30, 16 bytes long.
 Data: < &&#191;&#195;Y           > 20 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259C3BEAE60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000259C3BE6370, 16 bytes long.
 Data: <&#248;[&#189;&#195;Y           > F8 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259C3BECA90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000259C3BE66E0, 16 bytes long.
 Data: <&#208;[&#189;&#195;Y           > D0 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000259C3BE5CE0, 16 bytes long.
 Data: <&#168;[&#189;&#195;Y           > A8 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259C3BE6320, 16 bytes long.
 Data: < [&#189;&#195;Y           > 80 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259C3BE5C90, 16 bytes long.
 Data: <X[&#189;&#195;Y           > 58 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000259C3BEDDC0, 16 bytes long.
 Data: <0[&#189;&#195;Y           > 30 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259C3BEE4A0, 16 bytes long.
 Data: < [&#189;&#195;Y           > 08 5B BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000259C3BEC1F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000259C3BEE450, 16 bytes long.
 Data: <&#224;Z&#189;&#195;Y           > E0 5A BD C3 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259C3BD5AE0, 320 bytes long.
 Data: <P&#228;&#190;&#195;Y   &#240;&#193;&#190;&#195;Y   > 50 E4 BE C3 59 02 00 00 F0 C1 BE C3 59 02 00 00 
{266} normal block at 0x00000259C3BEE310, 16 bytes long.
 Data: < &&#191;&#195;Y           > 00 26 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259C3BEE3B0, 16 bytes long.
 Data: <&#216;%&#191;&#195;Y           > D8 25 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259C3BEC850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000259C3BEE4F0, 16 bytes long.
 Data: <&#176;%&#191;&#195;Y           > B0 25 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259C3BECBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000259C3BEE2C0, 16 bytes long.
 Data: <&#248;$&#191;&#195;Y           > F8 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000259C3BEE270, 16 bytes long.
 Data: <&#208;$&#191;&#195;Y           > D0 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259C3BEE1D0, 16 bytes long.
 Data: <&#168;$&#191;&#195;Y           > A8 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259C3BEE180, 16 bytes long.
 Data: < $&#191;&#195;Y           > 80 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000259C3BEE130, 16 bytes long.
 Data: <X$&#191;&#195;Y           > 58 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259C3BEE400, 16 bytes long.
 Data: <0$&#191;&#195;Y           > 30 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000259C3BEE220, 16 bytes long.
 Data: < &#169;&#190;&#195;Y           > 20 A9 BE C3 59 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000259C3BEA920, 40 bytes long.
 Data: < &#226;&#190;&#195;Y   @&#196;r&#197;Y   > 20 E2 BE C3 59 02 00 00 40 C4 72 C5 59 02 00 00 
{252} normal block at 0x00000259C3BEDE60, 16 bytes long.
 Data: < $&#191;&#195;Y           > 10 24 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000259C3BEDE10, 16 bytes long.
 Data: <&#232;#&#191;&#195;Y           > E8 23 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000259C3BEC0D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000259C3BEE090, 16 bytes long.
 Data: <&#192;#&#191;&#195;Y           > C0 23 BF C3 59 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000259C3BF23C0, 992 bytes long.
 Data: < &#224;&#190;&#195;Y   &#208;&#192;&#190;&#195;Y   > 90 E0 BE C3 59 02 00 00 D0 C0 BE C3 59 02 00 00 
{84} normal block at 0x00000259C3BEC070, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000259C3BE6B40, 16 bytes long.
 Data: <p&#170;&#190;&#195;Y           > 70 AA BE C3 59 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000259C3BEAA70, 40 bytes long.
 Data: <@k&#190;&#195;Y   p&#192;&#190;&#195;Y   > 40 6B BE C3 59 02 00 00 70 C0 BE C3 59 02 00 00 
{61} normal block at 0x00000259C3BE5E70, 16 bytes long.
 Data: < &#234;u&#238;&#246;           > 80 EA 75 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259C3BE6A50, 16 bytes long.
 Data: <@&#233;u&#238;&#246;           > 40 E9 75 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000259C3BE5F10, 16 bytes long.
 Data: <&#248;Wr&#238;&#246;           > F8 57 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000259C3BE6730, 16 bytes long.
 Data: <&#216;Wr&#238;&#246;           > D8 57 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000259C3BE6640, 16 bytes long.
 Data: <P r&#238;&#246;           > 50 04 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000259C3BE6000, 16 bytes long.
 Data: <0 r&#238;&#246;           > 30 04 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000259C3BE6280, 16 bytes long.
 Data: <&#224; r&#238;&#246;           > E0 02 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000259C3BE6780, 16 bytes long.
 Data: <  r&#238;&#246;           > 10 04 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000259C3BE6870, 16 bytes long.
 Data: <p r&#238;&#246;           > 70 04 72 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000259C3BE6230, 16 bytes long.
 Data: < &#192;p&#238;&#246;           > 18 C0 70 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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