Task 38613388

Name hif2a_A17_A16_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4588_1
Workunit 31565877
Created 16 Apr 2026, 19:31:43 UTC
Sent 16 Apr 2026, 19:31:53 UTC
Report deadline 21 Apr 2026, 19:31:53 UTC
Received 17 Apr 2026, 5:22:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652012
Run time 9 hours 12 min 54 sec
CPU time 9 hours 8 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,143.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 417.74 MB
Peak swap size 4.90 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:07:56 (13228): wrapper (7.9.26016): starting
03:07:56 (13228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
03:07:57 (13228): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:07:57 (13228): 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 0x00000178EBD61B10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'D:\BOINCDATA\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 'D:\BOINCDATA\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
12:20:00 (13228): C:/Windows/system32/cmd.exe exited; CPU time 32926.265625
12:20:00 (13228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 424849391 bytes.
Dumping objects ->
{3835306} normal block at 0x0000026B28DA6290, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835295} normal block at 0x0000026B2A9645F0, 32 bytes long.
 Data: <HOME=D:\BOINCDAT> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835284} normal block at 0x0000026B2A964830, 32 bytes long.
 Data: <TMP=D:\BOINCDATA> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 41 
{3835273} normal block at 0x0000026B2A964AD0, 32 bytes long.
 Data: <TEMP=D:\BOINCDAT> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835262} normal block at 0x0000026B2A964A70, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835231} normal block at 0x0000026B28DA6140, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835220} normal block at 0x0000026B2A96C3D0, 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) : {3835217} normal block at 0x0000026B28D76650, 8 bytes long.
 Data: <  q*k   > 00 00 71 2A 6B 02 00 00 
{3834576} normal block at 0x0000026B2A96C010, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000026B28D76B50, 8 bytes long.
 Data: <`r&#134;*k   > 60 72 86 2A 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000026B28D814E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026B28D65C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000026B28D82B60, 16 bytes long.
 Data: <&#216;5&#216;(k           > D8 35 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B28D830B0, 16 bytes long.
 Data: <&#176;5&#216;(k           > B0 35 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026B28D7C930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000026B28D82520, 16 bytes long.
 Data: < 5&#216;(k           > 88 35 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026B28D82DE0, 16 bytes long.
 Data: <`5&#216;(k           > 60 35 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026B28D83060, 16 bytes long.
 Data: <85&#216;(k           > 38 35 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026B28D82FC0, 16 bytes long.
 Data: < 5&#216;(k           > 10 35 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026B28D7B780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000026B28D82610, 16 bytes long.
 Data: <&#200;[&#214;(k           > C8 5B D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026B28D7C870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000026B28D83150, 16 bytes long.
 Data: <&#160;[&#214;(k           > A0 5B D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026B28D82AC0, 16 bytes long.
 Data: <x[&#214;(k           > 78 5B D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B28D824D0, 16 bytes long.
 Data: <P[&#214;(k           > 50 5B D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026B28D82480, 16 bytes long.
 Data: <([&#214;(k           > 28 5B D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026B28D82890, 16 bytes long.
 Data: < [&#214;(k           > 00 5B D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026B28D82D90, 16 bytes long.
 Data: <&#216;Z&#214;(k           > D8 5A D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026B28D7C510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000026B28D82430, 16 bytes long.
 Data: <&#176;Z&#214;(k           > B0 5A D6 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026B28D65AB0, 320 bytes long.
 Data: <0$&#216;(k    &#197;&#215;(k   > 30 24 D8 28 6B 02 00 00 10 C5 D7 28 6B 02 00 00 
{269} normal block at 0x0000026B28D82ED0, 16 bytes long.
 Data: <&#240;4&#216;(k           > F0 34 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B28D82D40, 16 bytes long.
 Data: <&#200;4&#216;(k           > C8 34 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026B28D7D3B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000026B28D82390, 16 bytes long.
 Data: <&#160;4&#216;(k           > A0 34 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B28D7CBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000026B28D82CF0, 16 bytes long.
 Data: <&#232;3&#216;(k           > E8 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026B28D82700, 16 bytes long.
 Data: <&#192;3&#216;(k           > C0 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026B28D82930, 16 bytes long.
 Data: < 3&#216;(k           > 98 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026B28D826B0, 16 bytes long.
 Data: <p3&#216;(k           > 70 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026B28D82CA0, 16 bytes long.
 Data: <H3&#216;(k           > 48 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026B28D828E0, 16 bytes long.
 Data: < 3&#216;(k           > 20 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026B28D82A70, 16 bytes long.
 Data: < &#183;&#215;(k           > 10 B7 D7 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026B28D7B710, 40 bytes long.
 Data: <p*&#216;(k   @a&#218;(k   > 70 2A D8 28 6B 02 00 00 40 61 DA 28 6B 02 00 00 
{255} normal block at 0x0000026B28D82340, 16 bytes long.
 Data: < 3&#216;(k           > 00 33 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026B28D82840, 16 bytes long.
 Data: <&#216;2&#216;(k           > D8 32 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026B28D7CAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000026B28D82B10, 16 bytes long.
 Data: <&#176;2&#216;(k           > B0 32 D8 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000026B28D832B0, 992 bytes long.
 Data: < +&#216;(k   &#176;&#202;&#215;(k   > 10 2B D8 28 6B 02 00 00 B0 CA D7 28 6B 02 00 00 
{87} normal block at 0x0000026B28D7D050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000026B28D76600, 16 bytes long.
 Data: <p&#180;&#215;(k           > 70 B4 D7 28 6B 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000026B28D7B470, 40 bytes long.
 Data: < f&#215;(k   P&#208;&#215;(k   > 00 66 D7 28 6B 02 00 00 50 D0 D7 28 6B 02 00 00 
{64} normal block at 0x0000026B28D76560, 16 bytes long.
 Data: < &#234;&#208;&#250;&#246;           > 80 EA D0 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026B28D76970, 16 bytes long.
 Data: <@&#233;&#208;&#250;&#246;           > 40 E9 D0 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026B28D76880, 16 bytes long.
 Data: <&#248;W&#205;&#250;&#246;           > F8 57 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026B28D766F0, 16 bytes long.
 Data: <&#216;W&#205;&#250;&#246;           > D8 57 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026B28D76510, 16 bytes long.
 Data: <P &#205;&#250;&#246;           > 50 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026B28D76FB0, 16 bytes long.
 Data: <0 &#205;&#250;&#246;           > 30 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026B28D764C0, 16 bytes long.
 Data: <&#224; &#205;&#250;&#246;           > E0 02 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026B28D76830, 16 bytes long.
 Data: <  &#205;&#250;&#246;           > 10 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026B28D76B00, 16 bytes long.
 Data: <p &#205;&#250;&#246;           > 70 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026B28D76CE0, 16 bytes long.
 Data: < &#192;&#203;&#250;&#246;           > 18 C0 CB FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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