Task 38609635

Name hif2a_A20_A33_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND0999_0
Workunit 31562654
Created 15 Apr 2026, 1:23:00 UTC
Sent 15 Apr 2026, 1:23:09 UTC
Report deadline 20 Apr 2026, 1:23:09 UTC
Received 15 Apr 2026, 5:03:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 52 min 19 sec
CPU time 1 hours 48 min 39 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 496.39 MB
Peak swap size 12.80 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:05:47 (26172): wrapper (7.9.26016): starting
22:05:47 (26172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
22:05:49 (26172): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:05:49 (26172): 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
23:57:16 (26172): C:/Windows/system32/cmd.exe exited; CPU time 6519.906250
23:57:16 (26172): 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: 132640363 bytes.
Dumping objects ->
{3835495} normal block at 0x0000025FD9F15110, 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 0x0000025FD9F15810, 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 0x0000025FD9F157A0, 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 0x0000025FD9F155E0, 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 0x0000025FD9F15730, 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 0x0000025FDBCAAEC0, 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 0x0000025FD9F0E030, 8 bytes long.
 Data: <  &#231;&#217;_   > 00 00 E7 D9 5F 02 00 00 
{3833967} normal block at 0x0000025FD9F0E710, 8 bytes long.
 Data: < D&#208;&#219;_   > 90 44 D0 DB 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025FD9F011B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025FD9F01FB0, 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 0x0000025FD9F16C20, 16 bytes long.
 Data: < p&#241;&#217;_           > 08 70 F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025FD9F16BD0, 16 bytes long.
 Data: <&#224;o&#241;&#217;_           > E0 6F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025FD9F10040, 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 0x0000025FD9F16220, 16 bytes long.
 Data: <&#184;o&#241;&#217;_           > B8 6F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025FD9F16630, 16 bytes long.
 Data: < o&#241;&#217;_           > 90 6F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025FD9F165E0, 16 bytes long.
 Data: <ho&#241;&#217;_           > 68 6F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FD9F161D0, 16 bytes long.
 Data: <@o&#241;&#217;_           > 40 6F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025FD9F152D0, 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 0x0000025FD9F16680, 16 bytes long.
 Data: <&#168;O&#241;&#217;_           > A8 4F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FD9F10820, 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 0x0000025FD9F168B0, 16 bytes long.
 Data: < O&#241;&#217;_           > 80 4F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FD9F16590, 16 bytes long.
 Data: <XO&#241;&#217;_           > 58 4F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FD9F15FF0, 16 bytes long.
 Data: <0O&#241;&#217;_           > 30 4F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FD9F16B80, 16 bytes long.
 Data: < O&#241;&#217;_           > 08 4F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FD9F16B30, 16 bytes long.
 Data: <&#224;N&#241;&#217;_           > E0 4E F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FD9F16720, 16 bytes long.
 Data: <&#184;N&#241;&#217;_           > B8 4E F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FD9F10400, 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 0x0000025FD9F16900, 16 bytes long.
 Data: < N&#241;&#217;_           > 90 4E F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FD9F14E90, 320 bytes long.
 Data: < i&#241;&#217;_     &#241;&#217;_   > 00 69 F1 D9 5F 02 00 00 00 04 F1 D9 5F 02 00 00 
{279} normal block at 0x0000025FD9F15F00, 16 bytes long.
 Data: < o&#241;&#217;_           > 20 6F F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FD9F16810, 16 bytes long.
 Data: <&#248;n&#241;&#217;_           > F8 6E F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FD9F109A0, 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 0x0000025FD9F16360, 16 bytes long.
 Data: <&#208;n&#241;&#217;_           > D0 6E F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FD9F107C0, 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 0x0000025FD9F15EB0, 16 bytes long.
 Data: < n&#241;&#217;_           > 18 6E F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FD9F15E60, 16 bytes long.
 Data: <&#240;m&#241;&#217;_           > F0 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FD9F15D70, 16 bytes long.
 Data: <&#200;m&#241;&#217;_           > C8 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FD9F16A40, 16 bytes long.
 Data: <&#160;m&#241;&#217;_           > A0 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FD9F169F0, 16 bytes long.
 Data: <xm&#241;&#217;_           > 78 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025FD9F16310, 16 bytes long.
 Data: <Pm&#241;&#217;_           > 50 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FD9F16540, 16 bytes long.
 Data: < Q&#241;&#217;_           > 80 51 F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FD9F15180, 40 bytes long.
 Data: <@e&#241;&#217;_   &#192;&#174;&#202;&#219;_   > 40 65 F1 D9 5F 02 00 00 C0 AE CA DB 5F 02 00 00 
{265} normal block at 0x0000025FD9F16090, 16 bytes long.
 Data: <0m&#241;&#217;_           > 30 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FD9F15D20, 16 bytes long.
 Data: < m&#241;&#217;_           > 08 6D F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FD9F0FB60, 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 0x0000025FD9F16950, 16 bytes long.
 Data: <&#224;l&#241;&#217;_           > E0 6C F1 D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FD9F16CE0, 992 bytes long.
 Data: <Pi&#241;&#217;_   `&#251;&#240;&#217;_   > 50 69 F1 D9 5F 02 00 00 60 FB F0 D9 5F 02 00 00 
{97} normal block at 0x0000025FD9F100A0, 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 0x0000025FD9F0E670, 16 bytes long.
 Data: <&#240;&#203;&#239;&#217;_           > F0 CB EF D9 5F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025FD9EFCBF0, 40 bytes long.
 Data: <p&#230;&#240;&#217;_   &#160; &#241;&#217;_   > 70 E6 F0 D9 5F 02 00 00 A0 00 F1 D9 5F 02 00 00 
{74} normal block at 0x0000025FD9F0E440, 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 0x0000025FD9F0DB80, 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 0x0000025FD9F0E300, 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 0x0000025FD9F0E3A0, 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 0x0000025FD9F0D900, 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 0x0000025FD9F0E350, 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 0x0000025FD9F0E580, 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 0x0000025FD9F0DBD0, 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 0x0000025FD9F0D9A0, 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 0x0000025FD9F0E120, 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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