Task 38614406

Name HIF2A_2_A09_A10_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND3721_0
Workunit 31566770
Created 17 Apr 2026, 13:36:26 UTC
Sent 17 Apr 2026, 13:36:32 UTC
Report deadline 22 Apr 2026, 13:36:32 UTC
Received 17 Apr 2026, 17:55:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 59 min 33 sec
CPU time 1 hours 59 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.74 MB
Peak swap size 12.53 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:59:31 (26328): wrapper (7.9.26016): starting
17:59:31 (26328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
17:59:32 (26328): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:59:32 (26328): 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
19:55:41 (26328): C:/Windows/system32/cmd.exe exited; CPU time 7173.296875
19:55:41 (26328): 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: 124055777 bytes.
Dumping objects ->
{3835232} normal block at 0x000001715C8348D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001715C834860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001715C834E10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000001715C834940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000001715C834EF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000001715E625740, 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) : {3835144} normal block at 0x000001715C82D310, 8 bytes long.
 Data: <  &#207;\q   > 00 00 CF 5C 71 01 00 00 
{3833957} normal block at 0x000001715C82DB80, 8 bytes long.
 Data: <&#160;Yk^q   > A0 59 6B 5E 71 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001715C822020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001715C81EC10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001715C836370, 16 bytes long.
 Data: <Xg \q           > 58 67 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001715C8355B0, 16 bytes long.
 Data: <0g \q           > 30 67 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001715C82FE60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001715C835970, 16 bytes long.
 Data: < g \q           > 08 67 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001715C835A60, 16 bytes long.
 Data: <&#224;f \q           > E0 66 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001715C836320, 16 bytes long.
 Data: <&#184;f \q           > B8 66 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001715C8360F0, 16 bytes long.
 Data: < f \q           > 90 66 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001715C834E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001715C835CE0, 16 bytes long.
 Data: <( &#130;\q           > 28 0E 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001715C82FC80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001715C836050, 16 bytes long.
 Data: <  &#130;\q           > 00 0E 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001715C836190, 16 bytes long.
 Data: <&#216; &#130;\q           > D8 0D 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001715C8360A0, 16 bytes long.
 Data: <&#176; &#130;\q           > B0 0D 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001715C836000, 16 bytes long.
 Data: <  &#130;\q           > 88 0D 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001715C835650, 16 bytes long.
 Data: <` &#130;\q           > 60 0D 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001715C8356A0, 16 bytes long.
 Data: <8 &#130;\q           > 38 0D 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001715C82F8C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001715C835920, 16 bytes long.
 Data: <  &#130;\q           > 10 0D 82 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001715C820D10, 320 bytes long.
 Data: < Y \q   &#192;&#248;&#130;\q   > 20 59 83 5C 71 01 00 00 C0 F8 82 5C 71 01 00 00 
{274} normal block at 0x000001715C8361E0, 16 bytes long.
 Data: <pf \q           > 70 66 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001715C836280, 16 bytes long.
 Data: <Hf \q           > 48 66 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001715C82EFC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001715C835600, 16 bytes long.
 Data: < f \q           > 20 66 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001715C82FC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001715C835F60, 16 bytes long.
 Data: <he \q           > 68 65 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001715C8362D0, 16 bytes long.
 Data: <@e \q           > 40 65 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001715C835F10, 16 bytes long.
 Data: < e \q           > 18 65 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001715C835EC0, 16 bytes long.
 Data: <&#240;d \q           > F0 64 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001715C835D80, 16 bytes long.
 Data: <&#200;d \q           > C8 64 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001715C8357E0, 16 bytes long.
 Data: <&#160;d \q           > A0 64 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001715C835DD0, 16 bytes long.
 Data: <`O \q           > 60 4F 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001715C834F60, 40 bytes long.
 Data: <&#208;] \q   @Wb^q   > D0 5D 83 5C 71 01 00 00 40 57 62 5E 71 01 00 00 
{260} normal block at 0x000001715C836140, 16 bytes long.
 Data: < d \q           > 80 64 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001715C8358D0, 16 bytes long.
 Data: <Xd \q           > 58 64 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001715C82FD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001715C8356F0, 16 bytes long.
 Data: <0d \q           > 30 64 83 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001715C836430, 992 bytes long.
 Data: <&#240;V \q   @&#253;&#130;\q   > F0 56 83 5C 71 01 00 00 40 FD 82 5C 71 01 00 00 
{92} normal block at 0x000001715C82F860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001715C82D270, 16 bytes long.
 Data: < &#212; \q           > 90 D4 81 5C 71 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001715C81D490, 40 bytes long.
 Data: <p&#210;&#130;\q   `&#248;&#130;\q   > 70 D2 82 5C 71 01 00 00 60 F8 82 5C 71 01 00 00 
{69} normal block at 0x000001715C82D9F0, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001715C82CE10, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001715C82D2C0, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001715C82D950, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001715C82D680, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001715C82CE60, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001715C82CDC0, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001715C82CD70, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001715C82D5E0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001715C82D7C0, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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