Task 38621320

Name hif2a_A35_A24_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND9843_0
Workunit 31572207
Created 20 Apr 2026, 8:52:06 UTC
Sent 20 Apr 2026, 8:52:14 UTC
Report deadline 25 Apr 2026, 8:52:14 UTC
Received 20 Apr 2026, 15:09:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 8 min 50 sec
CPU time 2 hours 51 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.36 MB
Peak swap size 6.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:01:07 (4772): wrapper (7.9.26016): starting
14:01:07 (4772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
14:01:08 (4772): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:01:08 (4772): 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\14\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\14\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
17:08:53 (4772): C:/Windows/system32/cmd.exe exited; CPU time 10270.093750
17:08:53 (4772): 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: 149750453 bytes.
Dumping objects ->
{3835276} normal block at 0x000002A0986C1480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002A0986C11E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002A0986C1410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002A0986C08B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002A0986C0E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002A09876BE50, 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) : {3835188} normal block at 0x000002A096C67090, 8 bytes long.
 Data: <  &#193;&#150;&#160;   > 00 00 C1 96 A0 02 00 00 
{3833947} normal block at 0x000002A096C66550, 8 bytes long.
 Data: <Pj  &#160;   > 50 6A 80 98 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002A096C711C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A096C5AB60, 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 0x000002A096C72660, 16 bytes long.
 Data: <&#248;7&#199;&#150;&#160;           > F8 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A096C72B60, 16 bytes long.
 Data: <&#208;7&#199;&#150;&#160;           > D0 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A096C6D590, 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 0x000002A096C727F0, 16 bytes long.
 Data: <&#168;7&#199;&#150;&#160;           > A8 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A096C72570, 16 bytes long.
 Data: < 7&#199;&#150;&#160;           > 80 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A096C72F70, 16 bytes long.
 Data: <X7&#199;&#150;&#160;           > 58 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A096C72200, 16 bytes long.
 Data: <07&#199;&#150;&#160;           > 30 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A096C6B710, 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 0x000002A096C72F20, 16 bytes long.
 Data: < &#198;&#198;&#150;&#160;           > 08 C6 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A096C6D230, 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 0x000002A096C72930, 16 bytes long.
 Data: <&#224;&#197;&#198;&#150;&#160;           > E0 C5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A096C72ED0, 16 bytes long.
 Data: <&#184;&#197;&#198;&#150;&#160;           > B8 C5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A096C72520, 16 bytes long.
 Data: < &#197;&#198;&#150;&#160;           > 90 C5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A096C72E80, 16 bytes long.
 Data: <h&#197;&#198;&#150;&#160;           > 68 C5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A096C724D0, 16 bytes long.
 Data: <@&#197;&#198;&#150;&#160;           > 40 C5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A096C72480, 16 bytes long.
 Data: < &#197;&#198;&#150;&#160;           > 18 C5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A096C6CB70, 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 0x000002A096C72B10, 16 bytes long.
 Data: <&#240;&#196;&#198;&#150;&#160;           > F0 C4 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A096C6C4F0, 320 bytes long.
 Data: < +&#199;&#150;&#160;   p&#203;&#198;&#150;&#160;   > 10 2B C7 96 A0 02 00 00 70 CB C6 96 A0 02 00 00 
{269} normal block at 0x000002A096C72BB0, 16 bytes long.
 Data: < 7&#199;&#150;&#160;           > 10 37 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A096C72980, 16 bytes long.
 Data: <&#232;6&#199;&#150;&#160;           > E8 36 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A096C6D0B0, 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 0x000002A096C729D0, 16 bytes long.
 Data: <&#192;6&#199;&#150;&#160;           > C0 36 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A096C6CB10, 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 0x000002A096C72430, 16 bytes long.
 Data: < 6&#199;&#150;&#160;           > 08 36 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A096C72FC0, 16 bytes long.
 Data: <&#224;5&#199;&#150;&#160;           > E0 35 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A096C72390, 16 bytes long.
 Data: <&#184;5&#199;&#150;&#160;           > B8 35 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A096C72340, 16 bytes long.
 Data: < 5&#199;&#150;&#160;           > 90 35 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A096C72DE0, 16 bytes long.
 Data: <h5&#199;&#150;&#160;           > 68 35 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A096C73060, 16 bytes long.
 Data: <@5&#199;&#150;&#160;           > 40 35 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A096C72E30, 16 bytes long.
 Data: <0&#182;&#198;&#150;&#160;           > 30 B6 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A096C6B630, 40 bytes long.
 Data: <0.&#199;&#150;&#160;   P&#190;v &#160;   > 30 2E C7 96 A0 02 00 00 50 BE 76 98 A0 02 00 00 
{255} normal block at 0x000002A096C72D40, 16 bytes long.
 Data: < 5&#199;&#150;&#160;           > 20 35 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A096C72CF0, 16 bytes long.
 Data: <&#248;4&#199;&#150;&#160;           > F8 34 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A096C6CAB0, 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 0x000002A096C72250, 16 bytes long.
 Data: <&#208;4&#199;&#150;&#160;           > D0 34 C7 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002A096C734D0, 992 bytes long.
 Data: <P"&#199;&#150;&#160;   &#176;&#202;&#198;&#150;&#160;   > 50 22 C7 96 A0 02 00 00 B0 CA C6 96 A0 02 00 00 
{87} normal block at 0x000002A096C6D470, 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 0x000002A096C67270, 16 bytes long.
 Data: <P&#181;&#198;&#150;&#160;           > 50 B5 C6 96 A0 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002A096C6B550, 40 bytes long.
 Data: <pr&#198;&#150;&#160;   p&#212;&#198;&#150;&#160;   > 70 72 C6 96 A0 02 00 00 70 D4 C6 96 A0 02 00 00 
{64} normal block at 0x000002A096C667D0, 16 bytes long.
 Data: < &#234;&#168;P&#247;           > 80 EA A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A096C666E0, 16 bytes long.
 Data: <@&#233;&#168;P&#247;           > 40 E9 A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A096C67400, 16 bytes long.
 Data: <&#248;W&#165;P&#247;           > F8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A096C67040, 16 bytes long.
 Data: <&#216;W&#165;P&#247;           > D8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A096C66690, 16 bytes long.
 Data: <P &#165;P&#247;           > 50 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A096C66F50, 16 bytes long.
 Data: <0 &#165;P&#247;           > 30 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A096C66780, 16 bytes long.
 Data: <&#224; &#165;P&#247;           > E0 02 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A096C66730, 16 bytes long.
 Data: <  &#165;P&#247;           > 10 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A096C66BE0, 16 bytes long.
 Data: <p &#165;P&#247;           > 70 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A096C66C80, 16 bytes long.
 Data: < &#192;&#163;P&#247;           > 18 C0 A3 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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