Task 38616768

Name hif2a_2_A17_A25_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3917_0
Workunit 31568543
Created 17 Apr 2026, 22:51:16 UTC
Sent 17 Apr 2026, 22:51:18 UTC
Report deadline 22 Apr 2026, 22:51:18 UTC
Received 18 Apr 2026, 1:13:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 2 hours 21 min 50 sec
CPU time 2 hours 24 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.43 MB
Peak swap size 12.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:52:03 (37024): wrapper (7.9.26016): starting
18:52:03 (37024): 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
18:52:04 (37024): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:52:04 (37024): 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
21:12:40 (37024): C:/Windows/system32/cmd.exe exited; CPU time 8659.796875
21:12:40 (37024): 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: 145594627 bytes.
Dumping objects ->
{3835594} normal block at 0x0000012E73B00920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x0000012E73B00ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000012E73B013A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x0000012E73B01020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000012E73B00E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x0000012E73C85FF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000012E73CE7410, 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) : {3835505} normal block at 0x0000012E71FBE630, 8 bytes long.
 Data: <  &#177;s.   > 00 00 B1 73 2E 01 00 00 
{3834715} normal block at 0x0000012E73CE74C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000012E71FBEB30, 8 bytes long.
 Data: <&#240;&#234; r.   > F0 EA 08 72 2E 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000012E71FAD5F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000012E71FA8450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000012E71FBE680, 16 bytes long.
 Data: <&#200;&#243;&#251;q.           > C8 F3 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000012E71FBE220, 16 bytes long.
 Data: <&#160;&#243;&#251;q.           > A0 F3 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000012E71FB94A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000012E71FBE180, 16 bytes long.
 Data: <x&#243;&#251;q.           > 78 F3 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012E71FBE130, 16 bytes long.
 Data: <P&#243;&#251;q.           > 50 F3 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012E71FBE450, 16 bytes long.
 Data: <(&#243;&#251;q.           > 28 F3 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012E71FBE9F0, 16 bytes long.
 Data: < &#243;&#251;q.           > 00 F3 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012E71FBA7B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000012E71FBEE00, 16 bytes long.
 Data: <&#232;&#172;&#250;q.           > E8 AC FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012E71FB90E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000012E71FBE9A0, 16 bytes long.
 Data: <&#192;&#172;&#250;q.           > C0 AC FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012E71FBED60, 16 bytes long.
 Data: < &#172;&#250;q.           > 98 AC FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012E71FBE4F0, 16 bytes long.
 Data: <p&#172;&#250;q.           > 70 AC FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012E71FBE950, 16 bytes long.
 Data: <H&#172;&#250;q.           > 48 AC FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012E71FBE360, 16 bytes long.
 Data: < &#172;&#250;q.           > 20 AC FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012E71FBE4A0, 16 bytes long.
 Data: <&#248;&#171;&#250;q.           > F8 AB FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012E71FB9080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000012E71FBEFE0, 16 bytes long.
 Data: <&#208;&#171;&#250;q.           > D0 AB FA 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012E71FAABD0, 320 bytes long.
 Data: <&#224;&#239;&#251;q.     &#251;q.   > E0 EF FB 71 2E 01 00 00 80 90 FB 71 2E 01 00 00 
{280} normal block at 0x0000012E71FBE720, 16 bytes long.
 Data: <&#224;&#242;&#251;q.           > E0 F2 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012E71FBECC0, 16 bytes long.
 Data: <&#184;&#242;&#251;q.           > B8 F2 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012E71FB9380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000012E71FBE540, 16 bytes long.
 Data: < &#242;&#251;q.           > 90 F2 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012E71FB9020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000012E71FBE0E0, 16 bytes long.
 Data: <&#216;&#241;&#251;q.           > D8 F1 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012E71FBF030, 16 bytes long.
 Data: <&#176;&#241;&#251;q.           > B0 F1 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012E71FBE900, 16 bytes long.
 Data: < &#241;&#251;q.           > 88 F1 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012E71FBEF90, 16 bytes long.
 Data: <`&#241;&#251;q.           > 60 F1 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012E71FBE310, 16 bytes long.
 Data: <8&#241;&#251;q.           > 38 F1 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012E71FBE8B0, 16 bytes long.
 Data: < &#241;&#251;q.           > 10 F1 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012E71FBEE50, 16 bytes long.
 Data: <p&#162;&#251;q.           > 70 A2 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012E71FBA270, 40 bytes long.
 Data: <P&#238;&#251;q.   &#240;_&#200;s.   > 50 EE FB 71 2E 01 00 00 F0 5F C8 73 2E 01 00 00 
{266} normal block at 0x0000012E71FBE590, 16 bytes long.
 Data: <&#240;&#240;&#251;q.           > F0 F0 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012E71FBEDB0, 16 bytes long.
 Data: <&#200;&#240;&#251;q.           > C8 F0 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012E71FB8C00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000012E71FBEC20, 16 bytes long.
 Data: <&#160;&#240;&#251;q.           > A0 F0 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012E71FBF0A0, 992 bytes long.
 Data: < &#236;&#251;q.    &#140;&#251;q.   > 20 EC FB 71 2E 01 00 00 00 8C FB 71 2E 01 00 00 
{98} normal block at 0x0000012E71FB8F00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000012E71FABD00, 16 bytes long.
 Data: <@&#167;&#251;q.           > 40 A7 FB 71 2E 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000012E71FBA740, 40 bytes long.
 Data: < &#189;&#250;q.     &#251;q.   > 00 BD FA 71 2E 01 00 00 00 8F FB 71 2E 01 00 00 
{75} normal block at 0x0000012E71FABCB0, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000012E71FAB760, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000012E71FAC2A0, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000012E71FABB20, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012E71FAB7B0, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012E71FABBC0, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012E71FAB710, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012E71FABC10, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012E71FABAD0, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012E71FABA30, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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