Task 38607645

Name hif2a_A28_A34_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3798_0
Workunit 31561102
Created 14 Apr 2026, 12:24:48 UTC
Sent 14 Apr 2026, 12:24:51 UTC
Report deadline 19 Apr 2026, 12:24:51 UTC
Received 14 Apr 2026, 20:50:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 22 min 17 sec
CPU time 3 hours 53 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.10 MB
Peak swap size 18.66 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:28:42 (11296): wrapper (7.9.26016): starting
18:28:42 (11296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
18:28:43 (11296): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:28:43 (11296): 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\4\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\4\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
22:50:01 (11296): C:/Windows/system32/cmd.exe exited; CPU time 14014.093750
22:50:01 (11296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 173539517 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000582AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000582A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000582920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000582ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000582A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000000000252A580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x00000000025D1410, 140 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) : {3835137} normal block at 0x000000000057C6E0, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x00000000025D1750, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000057CE60, 8 bytes long.
 Data: <&#208;J\     > D0 4A 5C 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000575910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000577060, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000581610, 16 bytes long.
 Data: <h'X             > 68 27 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000582100, 16 bytes long.
 Data: <@'X             > 40 27 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000580E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000581B60, 16 bytes long.
 Data: < 'X             > 18 27 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000582060, 16 bytes long.
 Data: <&#240;&X             > F0 26 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005823D0, 16 bytes long.
 Data: <&#200;&X             > C8 26 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000581FC0, 16 bytes long.
 Data: <&#160;&X             > A0 26 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000582CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000581F70, 16 bytes long.
 Data: <X&#234;V             > 58 EA 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000580E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000000005822E0, 16 bytes long.
 Data: <0&#234;V             > 30 EA 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000581ED0, 16 bytes long.
 Data: < &#234;V             > 08 EA 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005815C0, 16 bytes long.
 Data: <&#224;&#233;V             > E0 E9 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000581D90, 16 bytes long.
 Data: <&#184;&#233;V             > B8 E9 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000581E80, 16 bytes long.
 Data: < &#233;V             > 90 E9 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000581D40, 16 bytes long.
 Data: <h&#233;V             > 68 E9 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005805F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000000000581CF0, 16 bytes long.
 Data: <@&#233;V             > 40 E9 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000056E940, 320 bytes long.
 Data: <&#240; X     &#240; X     > F0 1C 58 00 00 00 00 00 F0 05 58 00 00 00 00 00 
{267} normal block at 0x0000000000582010, 16 bytes long.
 Data: < &X             > 80 26 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000581840, 16 bytes long.
 Data: <X&X             > 58 26 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000580590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000000000581AC0, 16 bytes long.
 Data: <0&X             > 30 26 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005812B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000581700, 16 bytes long.
 Data: <x%X             > 78 25 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005820B0, 16 bytes long.
 Data: <P%X             > 50 25 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000582380, 16 bytes long.
 Data: <(%X             > 28 25 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005816B0, 16 bytes long.
 Data: < %X             > 00 25 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000581CA0, 16 bytes long.
 Data: <&#216;$X             > D8 24 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000581660, 16 bytes long.
 Data: <&#176;$X             > B0 24 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005818E0, 16 bytes long.
 Data: < &#190;W             > 90 BE 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000057BE90, 40 bytes long.
 Data: <&#224; X      &#165;R     > E0 18 58 00 00 00 00 00 80 A5 52 02 00 00 00 00 
{253} normal block at 0x0000000000581E30, 16 bytes long.
 Data: < $X             > 90 24 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000581480, 16 bytes long.
 Data: <h$X             > 68 24 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000580710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000000000581C50, 16 bytes long.
 Data: <@$X             > 40 24 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000000000582440, 992 bytes long.
 Data: <P X       X     > 50 1C 58 00 00 00 00 00 10 07 58 00 00 00 00 00 
{85} normal block at 0x00000000005804D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000057CD70, 16 bytes long.
 Data: <&#160;&#194;V             > A0 C2 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000056C2A0, 40 bytes long.
 Data: <p&#205;W     &#208; X     > 70 CD 57 00 00 00 00 00 D0 04 58 00 00 00 00 00 
{62} normal block at 0x000000000057C690, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000057C050, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000057C7D0, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000057CD20, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000057CAF0, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000057C140, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000057C820, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000057CCD0, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000057C1E0, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000057C640, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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