Task 38614202

Name hif2a_A27_A10_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND8569_0
Workunit 31566582
Created 17 Apr 2026, 10:28:34 UTC
Sent 17 Apr 2026, 10:28:38 UTC
Report deadline 22 Apr 2026, 10:28:38 UTC
Received 17 Apr 2026, 15:38:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649204
Run time 5 hours 9 min 42 sec
CPU time 5 hours 12 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.18 MB
Peak swap size 12.44 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:34:10 (20028): wrapper (7.9.26016): starting
05:34:10 (20028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
05:34:12 (20028): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:34:12 (20028): 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 'F:\ProgramData\BOINC\slots\23\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 'F:\ProgramData\BOINC\slots\23\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
10:37:22 (20028): C:/Windows/system32/cmd.exe exited; CPU time 18777.984375
10:37:22 (20028): 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: 233439417 bytes.
Dumping objects ->
{3835191} normal block at 0x000002B37258D350, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002B370795490, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000002B370795420, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000002B370795570, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000002B3707953B0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000002B3725D4FD0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000002B37078DAB0, 8 bytes long.
 Data: <  tp&#179;   > 00 00 74 70 B3 02 00 00 
{3833961} normal block at 0x000002B37078E0A0, 8 bytes long.
 Data: <&#160;&#216;wp&#179;   > A0 D8 77 70 B3 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002B370780A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B370782200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002B370795BF0, 16 bytes long.
 Data: < lyp&#179;           > 08 6C 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B3707959C0, 16 bytes long.
 Data: <&#224;kyp&#179;           > E0 6B 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B3707912F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002B370796460, 16 bytes long.
 Data: <&#184;kyp&#179;           > B8 6B 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B3707962D0, 16 bytes long.
 Data: < kyp&#179;           > 90 6B 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B370796320, 16 bytes long.
 Data: <hkyp&#179;           > 68 6B 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B370796280, 16 bytes long.
 Data: <@kyp&#179;           > 40 6B 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B370795030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002B370795E20, 16 bytes long.
 Data: <&#248;&#243;wp&#179;           > F8 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B3707911D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002B370795BA0, 16 bytes long.
 Data: <&#208;&#243;wp&#179;           > D0 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B370795EC0, 16 bytes long.
 Data: <&#168;&#243;wp&#179;           > A8 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B370796230, 16 bytes long.
 Data: < &#243;wp&#179;           > 80 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B370795920, 16 bytes long.
 Data: <X&#243;wp&#179;           > 58 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B3707961E0, 16 bytes long.
 Data: <0&#243;wp&#179;           > 30 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B370796140, 16 bytes long.
 Data: < &#243;wp&#179;           > 08 F3 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B370791BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002B370796000, 16 bytes long.
 Data: <&#224;&#242;wp&#179;           > E0 F2 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B37077F2E0, 320 bytes long.
 Data: < `yp&#179;   &#240; yp&#179;   > 00 60 79 70 B3 02 00 00 F0 1B 79 70 B3 02 00 00 
{276} normal block at 0x000002B370796190, 16 bytes long.
 Data: < kyp&#179;           > 20 6B 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B370795FB0, 16 bytes long.
 Data: <&#248;jyp&#179;           > F8 6A 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B370791A70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002B3707965A0, 16 bytes long.
 Data: <&#208;jyp&#179;           > D0 6A 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B370791170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002B370796820, 16 bytes long.
 Data: < jyp&#179;           > 18 6A 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B370795DD0, 16 bytes long.
 Data: <&#240;iyp&#179;           > F0 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B3707966E0, 16 bytes long.
 Data: <&#200;iyp&#179;           > C8 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B370795D80, 16 bytes long.
 Data: <&#160;iyp&#179;           > A0 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B370795C90, 16 bytes long.
 Data: <xiyp&#179;           > 78 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B3707960F0, 16 bytes long.
 Data: <Piyp&#179;           > 50 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B370795E70, 16 bytes long.
 Data: <&#224;Uyp&#179;           > E0 55 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B3707955E0, 40 bytes long.
 Data: <p^yp&#179;   &#208;O]r&#179;   > 70 5E 79 70 B3 02 00 00 D0 4F 5D 72 B3 02 00 00 
{262} normal block at 0x000002B370795B50, 16 bytes long.
 Data: <0iyp&#179;           > 30 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B370795A60, 16 bytes long.
 Data: < iyp&#179;           > 08 69 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B370791950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002B370796050, 16 bytes long.
 Data: <&#224;hyp&#179;           > E0 68 79 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B3707968E0, 992 bytes long.
 Data: <P`yp&#179;   P yp&#179;   > 50 60 79 70 B3 02 00 00 50 19 79 70 B3 02 00 00 
{94} normal block at 0x000002B370791D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002B37078E230, 16 bytes long.
 Data: < &#230;wp&#179;           > 20 E6 77 70 B3 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002B37077E620, 40 bytes long.
 Data: <0&#226;xp&#179;     yp&#179;   > 30 E2 78 70 B3 02 00 00 10 1D 79 70 B3 02 00 00 
{71} normal block at 0x000002B37078D510, 16 bytes long.
 Data: < &#234;z&#191;&#247;           > 80 EA 7A BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B37078DFB0, 16 bytes long.
 Data: <@&#233;z&#191;&#247;           > 40 E9 7A BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B37078D600, 16 bytes long.
 Data: <&#248;Ww&#191;&#247;           > F8 57 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B37078D920, 16 bytes long.
 Data: <&#216;Ww&#191;&#247;           > D8 57 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B37078DC90, 16 bytes long.
 Data: <P w&#191;&#247;           > 50 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B37078D7E0, 16 bytes long.
 Data: <0 w&#191;&#247;           > 30 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B37078D380, 16 bytes long.
 Data: <&#224; w&#191;&#247;           > E0 02 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B37078D5B0, 16 bytes long.
 Data: <  w&#191;&#247;           > 10 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B37078D330, 16 bytes long.
 Data: <p w&#191;&#247;           > 70 04 77 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B37078D830, 16 bytes long.
 Data: < &#192;u&#191;&#247;           > 18 C0 75 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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