Task 38620946

Name hif2a_2_A17_A25_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND7781_0
Workunit 31572037
Created 19 Apr 2026, 13:59:28 UTC
Sent 19 Apr 2026, 13:59:31 UTC
Report deadline 24 Apr 2026, 13:59:31 UTC
Received 20 Apr 2026, 11:51:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 4 hours 24 min 18 sec
CPU time 4 hours 7 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 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 1.91 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:01:21 (1704): wrapper (7.9.26016): starting
10:01:21 (1704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A25_0.pdb
QB_A17_A25_0.xml
QB_A17_A25.inpcrd
QB_A17_A25_input.yaml
QB_A17_A25.pdb
QB_A17_A25.prmtop
QB_A17_A25_sys.xml
run.bat
run.sh
10:01:22 (1704): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:01:22 (1704): 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
14:23:55 (1704): C:/Windows/system32/cmd.exe exited; CPU time 14879.281250
14:23:55 (1704): 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: 200415131 bytes.
Dumping objects ->
{3835302} normal block at 0x000002797E3C1880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000002797E3C0EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000002797E3C1110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000002797E3C0FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002797E3C0CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000002797E4B4980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002797E4CD230, 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) : {3835213} normal block at 0x000002797CA47630, 8 bytes long.
 Data: <  &#161;|y   > 00 00 A1 7C 79 02 00 00 
{3834564} normal block at 0x000002797E4CD2E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002797CA47A40, 8 bytes long.
 Data: <&#208;&#226;C~y   > D0 E2 43 7E 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002797CA512B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002797CA361D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002797CA52430, 16 bytes long.
 Data: < 6&#165;|y           > 98 36 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002797CA523E0, 16 bytes long.
 Data: <p6&#165;|y           > 70 36 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002797CA4BF70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002797CA52750, 16 bytes long.
 Data: <H6&#165;|y           > 48 36 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002797CA52BB0, 16 bytes long.
 Data: < 6&#165;|y           > 20 36 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002797CA53150, 16 bytes long.
 Data: <&#248;5&#165;|y           > F8 35 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002797CA52200, 16 bytes long.
 Data: <&#208;5&#165;|y           > D0 35 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002797CA4DDB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002797CA524D0, 16 bytes long.
 Data: <ha&#163;|y           > 68 61 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002797CA4CB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002797CA52660, 16 bytes long.
 Data: <@a&#163;|y           > 40 61 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002797CA53100, 16 bytes long.
 Data: < a&#163;|y           > 18 61 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002797CA52FC0, 16 bytes long.
 Data: <&#240;`&#163;|y           > F0 60 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002797CA52390, 16 bytes long.
 Data: <&#200;`&#163;|y           > C8 60 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002797CA52E30, 16 bytes long.
 Data: <&#160;`&#163;|y           > A0 60 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002797CA53010, 16 bytes long.
 Data: <x`&#163;|y           > 78 60 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002797CA4C870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002797CA52480, 16 bytes long.
 Data: <P`&#163;|y           > 50 60 A3 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002797CA36050, 320 bytes long.
 Data: < $&#165;|y   p&#200;&#164;|y   > 80 24 A5 7C 79 02 00 00 70 C8 A4 7C 79 02 00 00 
{272} normal block at 0x000002797CA522F0, 16 bytes long.
 Data: <&#176;5&#165;|y           > B0 35 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002797CA52B10, 16 bytes long.
 Data: < 5&#165;|y           > 88 35 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002797CA4C1B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002797CA52AC0, 16 bytes long.
 Data: <`5&#165;|y           > 60 35 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002797CA4C090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002797CA530B0, 16 bytes long.
 Data: <&#168;4&#165;|y           > A8 34 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002797CA52700, 16 bytes long.
 Data: < 4&#165;|y           > 80 34 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002797CA52F20, 16 bytes long.
 Data: <X4&#165;|y           > 58 34 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002797CA522A0, 16 bytes long.
 Data: <04&#165;|y           > 30 34 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002797CA52610, 16 bytes long.
 Data: < 4&#165;|y           > 08 34 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002797CA52980, 16 bytes long.
 Data: <&#224;3&#165;|y           > E0 33 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002797CA526B0, 16 bytes long.
 Data: <@&#221;&#164;|y           > 40 DD A4 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002797CA4DD40, 40 bytes long.
 Data: <&#176;&&#165;|y    IK~y   > B0 26 A5 7C 79 02 00 00 80 49 4B 7E 79 02 00 00 
{258} normal block at 0x000002797CA52340, 16 bytes long.
 Data: <&#192;3&#165;|y           > C0 33 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002797CA52CA0, 16 bytes long.
 Data: < 3&#165;|y           > 98 33 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002797CA4C690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002797CA529D0, 16 bytes long.
 Data: <p3&#165;|y           > 70 33 A5 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002797CA53370, 992 bytes long.
 Data: <&#208;)&#165;|y    &#198;&#164;|y   > D0 29 A5 7C 79 02 00 00 90 C6 A4 7C 79 02 00 00 
{90} normal block at 0x000002797CA4C450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002797CA47450, 16 bytes long.
 Data: < &#226;&#164;|y           > 80 E2 A4 7C 79 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002797CA4E280, 40 bytes long.
 Data: <Pt&#164;|y   P&#196;&#164;|y   > 50 74 A4 7C 79 02 00 00 50 C4 A4 7C 79 02 00 00 
{67} normal block at 0x000002797CA474F0, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002797CA47DB0, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002797CA477C0, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002797CA47270, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002797CA47EA0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002797CA47130, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002797CA47D10, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002797CA478B0, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002797CA47BD0, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002797CA47950, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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