Task 38609607

Name hif2a_A02_A17_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3087_0
Workunit 31562631
Created 15 Apr 2026, 1:10:34 UTC
Sent 15 Apr 2026, 1:10:36 UTC
Report deadline 20 Apr 2026, 1:10:36 UTC
Received 15 Apr 2026, 3:11:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 40 min 57 sec
CPU time 1 hours 38 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.75 MB
Peak swap size 12.82 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:24:36 (35196): wrapper (7.9.26016): starting
20:24:36 (35196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
20:24:37 (35196): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:24:37 (35196): 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
22:04:48 (35196): C:/Windows/system32/cmd.exe exited; CPU time 5885.406250
22:04:48 (35196): 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: 118674461 bytes.
Dumping objects ->
{3835495} normal block at 0x0000024B522257C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000024B52225590, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x0000024B52225440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x0000024B52225520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x0000024B522253D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000024B54055FC0, 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) : {3835407} normal block at 0x0000024B5221D9C0, 8 bytes long.
 Data: <  &#140;RK   > 00 00 8C 52 4B 02 00 00 
{3833967} normal block at 0x0000024B5221E140, 8 bytes long.
 Data: <&#160;&#238; RK   > A0 EE 20 52 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024B52211160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000024B52211ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000024B52226690, 16 bytes long.
 Data: < q"RK           > 08 71 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024B52226C30, 16 bytes long.
 Data: <&#224;p"RK           > E0 70 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024B52220130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000024B522265A0, 16 bytes long.
 Data: <&#184;p"RK           > B8 70 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B52226230, 16 bytes long.
 Data: < p"RK           > 90 70 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024B52225F10, 16 bytes long.
 Data: <hp"RK           > 68 70 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B52226B90, 16 bytes long.
 Data: <@p"RK           > 40 70 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B52225670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000024B522267D0, 16 bytes long.
 Data: < .!RK           > 88 2E 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B522200D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000024B52225E70, 16 bytes long.
 Data: <`.!RK           > 60 2E 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024B522261E0, 16 bytes long.
 Data: <8.!RK           > 38 2E 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024B52226500, 16 bytes long.
 Data: < .!RK           > 10 2E 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B52225E20, 16 bytes long.
 Data: <&#232;-!RK           > E8 2D 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B52226320, 16 bytes long.
 Data: <&#192;-!RK           > C0 2D 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B522269B0, 16 bytes long.
 Data: < -!RK           > 98 2D 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B52220670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000024B52226780, 16 bytes long.
 Data: <p-!RK           > 70 2D 21 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B52212D70, 320 bytes long.
 Data: < g"RK   p "RK   > 80 67 22 52 4B 02 00 00 70 06 22 52 4B 02 00 00 
{279} normal block at 0x0000024B52226140, 16 bytes long.
 Data: < p"RK           > 20 70 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B52226460, 16 bytes long.
 Data: <&#248;o"RK           > F8 6F 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024B522207F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000024B522262D0, 16 bytes long.
 Data: <&#208;o"RK           > D0 6F 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B522206D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000024B52226410, 16 bytes long.
 Data: < o"RK           > 18 6F 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B52226550, 16 bytes long.
 Data: <&#240;n"RK           > F0 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024B522268C0, 16 bytes long.
 Data: <&#200;n"RK           > C8 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B52226D70, 16 bytes long.
 Data: <&#160;n"RK           > A0 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B522260A0, 16 bytes long.
 Data: <xn"RK           > 78 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B52225F60, 16 bytes long.
 Data: <Pn"RK           > 50 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B52226B40, 16 bytes long.
 Data: < R"RK           > 10 52 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024B52225210, 40 bytes long.
 Data: <@k"RK   &#192;_ TK   > 40 6B 22 52 4B 02 00 00 C0 5F 05 54 4B 02 00 00 
{265} normal block at 0x0000024B52226050, 16 bytes long.
 Data: <0n"RK           > 30 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B522260F0, 16 bytes long.
 Data: < n"RK           > 08 6E 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024B5221FF50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000024B52226190, 16 bytes long.
 Data: <&#224;m"RK           > E0 6D 22 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B52226DE0, 992 bytes long.
 Data: < a"RK   P&#255;!RK   > 90 61 22 52 4B 02 00 00 50 FF 21 52 4B 02 00 00 
{97} normal block at 0x0000024B5221FD70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000024B5221DBA0, 16 bytes long.
 Data: <&#224;&#215; RK           > E0 D7 20 52 4B 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000024B5220D7E0, 40 bytes long.
 Data: <&#160;&#219;!RK   p&#253;!RK   > A0 DB 21 52 4B 02 00 00 70 FD 21 52 4B 02 00 00 
{74} normal block at 0x0000024B5221E500, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000024B5221DF60, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024B5221E0A0, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024B5221E410, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B5221D8D0, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B5221DAB0, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B5221DA10, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B5221E1E0, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B5221E5F0, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B5221D920, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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