Task 38607227

Name hif2a_A27_A19_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND9646_2
Workunit 31560465
Created 14 Apr 2026, 8:53:35 UTC
Sent 14 Apr 2026, 8:54:51 UTC
Report deadline 19 Apr 2026, 8:54:51 UTC
Received 16 Apr 2026, 7:50:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 1 hours 41 min 16 sec
CPU time 1 hours 41 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 58,716.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.04 MB
Peak swap size 12.68 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:10:42 (24452): wrapper (7.9.26016): starting
08:10:42 (24452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
08:10:43 (24452): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:10:43 (24452): 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
09:49:48 (24452): C:/Windows/system32/cmd.exe exited; CPU time 6076.078125
09:49:48 (24452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 123801829 bytes.
Dumping objects ->
{3835554} normal block at 0x000001D87CE08C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001D87CE09400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001D87CE09780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000001D87CE08BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001D87CE08AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000001D87EA69270, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001D87EA7E4E0, 102 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) : {3835465} normal block at 0x000001D87CDDD500, 8 bytes long.
 Data: <  &#216;|&#216;   > 00 00 D8 7C D8 01 00 00 
{3834690} normal block at 0x000001D87EA7EDD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001D87CDDDFA0, 8 bytes long.
 Data: <@9&#172;~&#216;   > 40 39 AC 7E D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D87CDD1610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D87CDD23C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D87CDE6180, 16 bytes long.
 Data: <Hg&#222;|&#216;           > 48 67 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D87CDE5EB0, 16 bytes long.
 Data: < g&#222;|&#216;           > 20 67 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D87CDE13B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D87CDE5820, 16 bytes long.
 Data: <&#248;f&#222;|&#216;           > F8 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D87CDE5FF0, 16 bytes long.
 Data: <&#208;f&#222;|&#216;           > D0 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D87CDE5E60, 16 bytes long.
 Data: <&#168;f&#222;|&#216;           > A8 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D87CDE60E0, 16 bytes long.
 Data: < f&#222;|&#216;           > 80 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D87CDE0510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D87CDE5CD0, 16 bytes long.
 Data: <X &#221;|&#216;           > 58 08 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D87CDE12F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D87CDE5730, 16 bytes long.
 Data: <0 &#221;|&#216;           > 30 08 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D87CDE6090, 16 bytes long.
 Data: <  &#221;|&#216;           > 08 08 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D87CDE5E10, 16 bytes long.
 Data: <&#224; &#221;|&#216;           > E0 07 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D87CDE5C30, 16 bytes long.
 Data: <&#184; &#221;|&#216;           > B8 07 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D87CDE5DC0, 16 bytes long.
 Data: <  &#221;|&#216;           > 90 07 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D87CDE6270, 16 bytes long.
 Data: <h &#221;|&#216;           > 68 07 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D87CDE1890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D87CDE5BE0, 16 bytes long.
 Data: <@ &#221;|&#216;           > 40 07 DD 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D87CDD0740, 320 bytes long.
 Data: <&#224;[&#222;|&#216;     &#222;|&#216;   > E0 5B DE 7C D8 01 00 00 90 18 DE 7C D8 01 00 00 
{278} normal block at 0x000001D87CDE5AA0, 16 bytes long.
 Data: <`f&#222;|&#216;           > 60 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D87CDE57D0, 16 bytes long.
 Data: <8f&#222;|&#216;           > 38 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D87CDE19B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D87CDE5D70, 16 bytes long.
 Data: < f&#222;|&#216;           > 10 66 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D87CDE11D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D87CDE5690, 16 bytes long.
 Data: <Xe&#222;|&#216;           > 58 65 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D87CDE5F50, 16 bytes long.
 Data: <0e&#222;|&#216;           > 30 65 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D87CDE5C80, 16 bytes long.
 Data: < e&#222;|&#216;           > 08 65 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D87CDE63B0, 16 bytes long.
 Data: <&#224;d&#222;|&#216;           > E0 64 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D87CDE5B90, 16 bytes long.
 Data: <&#184;d&#222;|&#216;           > B8 64 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D87CDE5F00, 16 bytes long.
 Data: < d&#222;|&#216;           > 90 64 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D87CDE5500, 16 bytes long.
 Data: <  &#222;|&#216;           > 20 08 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D87CDE0820, 40 bytes long.
 Data: < U&#222;|&#216;   p&#146;&#166;~&#216;   > 00 55 DE 7C D8 01 00 00 70 92 A6 7E D8 01 00 00 
{264} normal block at 0x000001D87CDE5D20, 16 bytes long.
 Data: <pd&#222;|&#216;           > 70 64 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D87CDE6310, 16 bytes long.
 Data: <Hd&#222;|&#216;           > 48 64 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D87CDE10B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D87CDE5A00, 16 bytes long.
 Data: < d&#222;|&#216;           > 20 64 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D87CDE6420, 992 bytes long.
 Data: < Z&#222;|&#216;   &#176; &#222;|&#216;   > 00 5A DE 7C D8 01 00 00 B0 10 DE 7C D8 01 00 00 
{96} normal block at 0x000001D87CDE0F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D87CDDDF50, 16 bytes long.
 Data: <&#176; &#222;|&#216;           > B0 07 DE 7C D8 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D87CDE07B0, 40 bytes long.
 Data: <P&#223;&#221;|&#216;     &#222;|&#216;   > 50 DF DD 7C D8 01 00 00 90 0F DE 7C D8 01 00 00 
{73} normal block at 0x000001D87CDDDDC0, 16 bytes long.
 Data: < &#234;!&#166;&#247;           > 80 EA 21 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D87CDDD3C0, 16 bytes long.
 Data: <@&#233;!&#166;&#247;           > 40 E9 21 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D87CDDD690, 16 bytes long.
 Data: <&#248;W &#166;&#247;           > F8 57 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D87CDDDD70, 16 bytes long.
 Data: <&#216;W &#166;&#247;           > D8 57 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D87CDDDCD0, 16 bytes long.
 Data: <P  &#166;&#247;           > 50 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D87CDDD820, 16 bytes long.
 Data: <0  &#166;&#247;           > 30 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D87CDDD4B0, 16 bytes long.
 Data: <&#224;  &#166;&#247;           > E0 02 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D87CDDDA00, 16 bytes long.
 Data: <   &#166;&#247;           > 10 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D87CDDD640, 16 bytes long.
 Data: <p  &#166;&#247;           > 70 04 1E A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D87CDDD960, 16 bytes long.
 Data: < &#192; &#166;&#247;           > 18 C0 1C A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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