Task 38612441

Name hif2a_A39_A27_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND6814_0
Workunit 31565053
Created 16 Apr 2026, 7:16:04 UTC
Sent 16 Apr 2026, 7:16:11 UTC
Report deadline 21 Apr 2026, 7:16:11 UTC
Received 16 Apr 2026, 15:01:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652075
Run time 7 hours 33 min 29 sec
CPU time 7 hours 33 min 29 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 410.11 MB
Peak swap size 6.39 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:28:05 (5740): wrapper (7.9.26016): starting
00:28:05 (5740): 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
00:28:06 (5740): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:28:06 (5740): 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\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
07:58:15 (5740): C:/Windows/system32/cmd.exe exited; CPU time 27209.078125
07:58:15 (5740): 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: 337556489 bytes.
Dumping objects ->
{3835179} normal block at 0x000002005CD2C0C0, 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 0x000002005CD2BCD0, 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 0x000002005CD2BC60, 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 0x000002005B1DBAD0, 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 0x000002005B1DBA60, 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 0x000002005CD748D0, 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 0x000002005B1DEE20, 8 bytes long.
 Data: <   [    > 00 00 19 5B 00 02 00 00 
{3833941} normal block at 0x000002005B1DF280, 8 bytes long.
 Data: < ) [    > 80 29 1E 5B 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002005B1E0DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002005B1CD4F0, 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 0x000002005B1D6D40, 16 bytes long.
 Data: < 5 [            > 18 35 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002005B1D6C00, 16 bytes long.
 Data: <&#240;4 [            > F0 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002005B1DCEA0, 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 0x000002005B1D76F0, 16 bytes long.
 Data: <&#200;4 [            > C8 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002005B1D7060, 16 bytes long.
 Data: <&#160;4 [            > A0 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002005B1D6BB0, 16 bytes long.
 Data: <x4 [            > 78 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002005B1D6B10, 16 bytes long.
 Data: <P4 [            > 50 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002005B1DB750, 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 0x000002005B1D7010, 16 bytes long.
 Data: <&#248;[ [            > F8 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002005B1DCE40, 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 0x000002005B1D79C0, 16 bytes long.
 Data: <&#208;[ [            > D0 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002005B1D7650, 16 bytes long.
 Data: <&#168;[ [            > A8 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002005B1D7740, 16 bytes long.
 Data: < [ [            > 80 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002005B1D7600, 16 bytes long.
 Data: <X[ [            > 58 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002005B1DEBF0, 16 bytes long.
 Data: <0[ [            > 30 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002005B1DF320, 16 bytes long.
 Data: < [ [            > 08 5B 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002005B1DD260, 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 0x000002005B1DF1E0, 16 bytes long.
 Data: <&#224;Z [            > E0 5A 1C 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002005B1C5AE0, 320 bytes long.
 Data: <&#224;&#241; [    `&#210; [    > E0 F1 1D 5B 00 02 00 00 60 D2 1D 5B 00 02 00 00 
{266} normal block at 0x000002005B1DF050, 16 bytes long.
 Data: <04 [            > 30 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002005B1DF140, 16 bytes long.
 Data: < 4 [            > 08 34 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002005B1DD140, 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 0x000002005B1DF190, 16 bytes long.
 Data: <&#224;3 [            > E0 33 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002005B1DDAA0, 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 0x000002005B1DF000, 16 bytes long.
 Data: <(3 [            > 28 33 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002005B1DEFB0, 16 bytes long.
 Data: < 3 [            > 00 33 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002005B1DEE70, 16 bytes long.
 Data: <&#216;2 [            > D8 32 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002005B1DEDD0, 16 bytes long.
 Data: <&#176;2 [            > B0 32 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002005B1DED80, 16 bytes long.
 Data: < 2 [            > 88 32 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002005B1DF2D0, 16 bytes long.
 Data: <`2 [            > 60 32 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002005B1DF230, 16 bytes long.
 Data: <&#176;&#187; [            > B0 BB 1D 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002005B1DBBB0, 40 bytes long.
 Data: <0&#242; [    &#208;H&#215;\    > 30 F2 1D 5B 00 02 00 00 D0 48 D7 5C 00 02 00 00 
{252} normal block at 0x000002005B1DF0A0, 16 bytes long.
 Data: <@2 [            > 40 32 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002005B1DED30, 16 bytes long.
 Data: < 2 [            > 18 32 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002005B1DD680, 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 0x000002005B1DEF60, 16 bytes long.
 Data: <&#240;1 [            > F0 31 1E 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002005B1E31F0, 992 bytes long.
 Data: <`&#239; [     &#214; [    > 60 EF 1D 5B 00 02 00 00 80 D6 1D 5B 00 02 00 00 
{84} normal block at 0x000002005B1DD1A0, 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 0x000002005B1D6CF0, 16 bytes long.
 Data: <@&#187; [            > 40 BB 1D 5B 00 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002005B1DBB40, 40 bytes long.
 Data: <&#240;l [    &#160;&#209; [    > F0 6C 1D 5B 00 02 00 00 A0 D1 1D 5B 00 02 00 00 
{61} normal block at 0x000002005B1D7420, 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 0x000002005B1D73D0, 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 0x000002005B1D6C50, 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 0x000002005B1D6E30, 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 0x000002005B1D7380, 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 0x000002005B1D7330, 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 0x000002005B1D6CA0, 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 0x000002005B1D72E0, 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 0x000002005B1D7A10, 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 0x000002005B1D78D0, 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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