Task 38610605

Name hif2a_A27_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND9641_0
Workunit 31563478
Created 15 Apr 2026, 11:32:02 UTC
Sent 15 Apr 2026, 11:32:15 UTC
Report deadline 20 Apr 2026, 11:32:15 UTC
Received 15 Apr 2026, 14:07:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 46 min 11 sec
CPU time 1 hours 40 min 17 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 497.51 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>
07:15:07 (13936): wrapper (7.9.26016): starting
07:15:07 (13936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
07:15:08 (13936): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:15:08 (13936): 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\20\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\20\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
09:01:07 (13936): C:/Windows/system32/cmd.exe exited; CPU time 6017.859375
09:01:07 (13936): 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: 125664169 bytes.
Dumping objects ->
{3835495} normal block at 0x0000015B6BB05180, 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 0x0000015B6BB05110, 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 0x0000015B6BB05810, 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 0x0000015B6BB057A0, 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 0x0000015B6BB05730, 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 0x0000015B6D8F6440, 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 0x0000015B6BAFDF90, 8 bytes long.
 Data: <  &#255;k[   > 00 00 FF 6B 5B 01 00 00 
{3833967} normal block at 0x0000015B6BAFE300, 8 bytes long.
 Data: < D&#149;m[   > 90 44 95 6D 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000015B6BAF1070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015B6BAF2940, 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 0x0000015B6BB06220, 16 bytes long.
 Data: < p&#176;k[           > 08 70 B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015B6BB06360, 16 bytes long.
 Data: <&#224;o&#176;k[           > E0 6F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015B6BB004C0, 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 0x0000015B6BB06810, 16 bytes long.
 Data: <&#184;o&#176;k[           > B8 6F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015B6BB061D0, 16 bytes long.
 Data: < o&#176;k[           > 90 6F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015B6BB05D20, 16 bytes long.
 Data: <ho&#176;k[           > 68 6F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015B6BB06A90, 16 bytes long.
 Data: <@o&#176;k[           > 40 6F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015B6BB053B0, 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 0x0000015B6BB062C0, 16 bytes long.
 Data: <&#168;O&#176;k[           > A8 4F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015B6BB00820, 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 0x0000015B6BB060E0, 16 bytes long.
 Data: < O&#176;k[           > 80 4F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015B6BB06C70, 16 bytes long.
 Data: <XO&#176;k[           > 58 4F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015B6BB06770, 16 bytes long.
 Data: <0O&#176;k[           > 30 4F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B6BB064F0, 16 bytes long.
 Data: < O&#176;k[           > 08 4F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B6BB063B0, 16 bytes long.
 Data: <&#224;N&#176;k[           > E0 4E B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B6BB066D0, 16 bytes long.
 Data: <&#184;N&#176;k[           > B8 4E B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015B6BB00220, 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 0x0000015B6BB06BD0, 16 bytes long.
 Data: < N&#176;k[           > 90 4E B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015B6BB04E90, 320 bytes long.
 Data: <&#208;k&#176;k[     &#176;k[   > D0 6B B0 6B 5B 01 00 00 20 02 B0 6B 5B 01 00 00 
{279} normal block at 0x0000015B6BB05FF0, 16 bytes long.
 Data: < o&#176;k[           > 20 6F B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B6BB05F50, 16 bytes long.
 Data: <&#248;n&#176;k[           > F8 6E B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015B6BB00460, 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 0x0000015B6BB06450, 16 bytes long.
 Data: <&#208;n&#176;k[           > D0 6E B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015B6BAFFBC0, 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 0x0000015B6BB068B0, 16 bytes long.
 Data: < n&#176;k[           > 18 6E B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B6BB06310, 16 bytes long.
 Data: <&#240;m&#176;k[           > F0 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015B6BB05FA0, 16 bytes long.
 Data: <&#200;m&#176;k[           > C8 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B6BB05EB0, 16 bytes long.
 Data: <&#160;m&#176;k[           > A0 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015B6BB06270, 16 bytes long.
 Data: <xm&#176;k[           > 78 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015B6BB067C0, 16 bytes long.
 Data: <Pm&#176;k[           > 50 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B6BB06180, 16 bytes long.
 Data: <@S&#176;k[           > 40 53 B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015B6BB05340, 40 bytes long.
 Data: < a&#176;k[   @d m[   > 80 61 B0 6B 5B 01 00 00 40 64 8F 6D 5B 01 00 00 
{265} normal block at 0x0000015B6BB069F0, 16 bytes long.
 Data: <0m&#176;k[           > 30 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015B6BB064A0, 16 bytes long.
 Data: < m&#176;k[           > 08 6D B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015B6BB003A0, 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 0x0000015B6BB05E10, 16 bytes long.
 Data: <&#224;l&#176;k[           > E0 6C B0 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015B6BB06CE0, 992 bytes long.
 Data: < ^&#176;k[   &#160; &#176;k[   > 10 5E B0 6B 5B 01 00 00 A0 03 B0 6B 5B 01 00 00 
{97} normal block at 0x0000015B6BB00520, 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 0x0000015B6BAFE120, 16 bytes long.
 Data: <&#240;&#203;&#174;k[           > F0 CB AE 6B 5B 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000015B6BAECBF0, 40 bytes long.
 Data: < &#225;&#175;k[     &#176;k[   > 20 E1 AF 6B 5B 01 00 00 20 05 B0 6B 5B 01 00 00 
{74} normal block at 0x0000015B6BAFD900, 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 0x0000015B6BAFE5D0, 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 0x0000015B6BAFDD60, 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 0x0000015B6BAFDB30, 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 0x0000015B6BAFDDB0, 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 0x0000015B6BAFDE50, 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 0x0000015B6BAFDBD0, 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 0x0000015B6BAFE210, 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 0x0000015B6BAFD8B0, 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 0x0000015B6BAFE710, 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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