Task 38612640

Name hif2a_A32_A25_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4231_0
Workunit 31565224
Created 16 Apr 2026, 9:51:23 UTC
Sent 16 Apr 2026, 9:51:39 UTC
Report deadline 21 Apr 2026, 9:51:39 UTC
Received 16 Apr 2026, 14:42:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 4 hours 45 min 29 sec
CPU time 4 hours 10 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,184.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 405.82 MB
Peak swap size 3.39 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.22.2</core_client_version>
<![CDATA[
<stderr_txt>
05:58:19 (43384): wrapper (7.9.26016): starting
05:58:19 (43384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A25_0.pdb
QB_A32_A25_0.xml
QB_A32_A25.inpcrd
QB_A32_A25_input.yaml
QB_A32_A25.pdb
QB_A32_A25.prmtop
QB_A32_A25_sys.xml
run.bat
run.sh
05:58:21 (43384): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:58:21 (43384): 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
10:41:55 (43384): C:/Windows/system32/cmd.exe exited; CPU time 15002.328125
10:41:55 (43384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 183557132 bytes.
Dumping objects ->
{3835302} normal block at 0x0000025294398180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000025294398110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000252943980A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000025294397D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000025294397770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x00000252943966F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002529433BE50, 86 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) : {3835213} normal block at 0x0000025292796ED0, 8 bytes long.
 Data: <  w&#146;R   > 00 00 77 92 52 02 00 00 
{3834569} normal block at 0x000002529433C5D0, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000025292796750, 8 bytes long.
 Data: <0&#235;&&#148;R   > 30 EB 26 94 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000252927A1150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025292785B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000252927A2190, 16 bytes long.
 Data: < 3z&#146;R           > 88 33 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000252927A2140, 16 bytes long.
 Data: <`3z&#146;R           > 60 33 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002529279C600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000252927A20F0, 16 bytes long.
 Data: <83z&#146;R           > 38 33 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000252927A2BE0, 16 bytes long.
 Data: < 3z&#146;R           > 10 33 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000252927A20A0, 16 bytes long.
 Data: <&#232;2z&#146;R           > E8 32 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000252927A2280, 16 bytes long.
 Data: <&#192;2z&#146;R           > C0 32 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002529279E5E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000252927A2AA0, 16 bytes long.
 Data: <&#216;&#179;x&#146;R           > D8 B3 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002529279C6C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000252927A2A50, 16 bytes long.
 Data: <&#176;&#179;x&#146;R           > B0 B3 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000252927A2960, 16 bytes long.
 Data: < &#179;x&#146;R           > 88 B3 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000252927A2820, 16 bytes long.
 Data: <`&#179;x&#146;R           > 60 B3 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000252927A2FF0, 16 bytes long.
 Data: <8&#179;x&#146;R           > 38 B3 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000252927A2B40, 16 bytes long.
 Data: < &#179;x&#146;R           > 10 B3 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000252927A2370, 16 bytes long.
 Data: <&#232;&#178;x&#146;R           > E8 B2 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002529279D260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000252927A22D0, 16 bytes long.
 Data: <&#192;&#178;x&#146;R           > C0 B2 78 92 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002529278B2C0, 320 bytes long.
 Data: <&#208;"z&#146;R   `&#210;y&#146;R   > D0 22 7A 92 52 02 00 00 60 D2 79 92 52 02 00 00 
{273} normal block at 0x00000252927A2410, 16 bytes long.
 Data: <&#160;2z&#146;R           > A0 32 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000252927A2F50, 16 bytes long.
 Data: <x2z&#146;R           > 78 32 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002529279C540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000252927A2EB0, 16 bytes long.
 Data: <P2z&#146;R           > 50 32 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002529279C780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000252927A2B90, 16 bytes long.
 Data: < 1z&#146;R           > 98 31 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000252927A2C80, 16 bytes long.
 Data: <p1z&#146;R           > 70 31 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000252927A27D0, 16 bytes long.
 Data: <H1z&#146;R           > 48 31 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000252927A23C0, 16 bytes long.
 Data: < 1z&#146;R           > 20 31 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000252927A2500, 16 bytes long.
 Data: <&#248;0z&#146;R           > F8 30 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000252927A26E0, 16 bytes long.
 Data: <&#208;0z&#146;R           > D0 30 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000252927A2FA0, 16 bytes long.
 Data: <`&#233;y&#146;R           > 60 E9 79 92 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002529279E960, 40 bytes long.
 Data: <&#160;/z&#146;R   &#240;f9&#148;R   > A0 2F 7A 92 52 02 00 00 F0 66 39 94 52 02 00 00 
{259} normal block at 0x00000252927A2640, 16 bytes long.
 Data: <&#176;0z&#146;R           > B0 30 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000252927A29B0, 16 bytes long.
 Data: < 0z&#146;R           > 88 30 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002529279CAE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000252927A2690, 16 bytes long.
 Data: <`0z&#146;R           > 60 30 7A 92 52 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000252927A3060, 992 bytes long.
 Data: < &z&#146;R   &#224;&#202;y&#146;R   > 90 26 7A 92 52 02 00 00 E0 CA 79 92 52 02 00 00 
{91} normal block at 0x000002529279D380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000025292796C50, 16 bytes long.
 Data: < &#235;y&#146;R           > 90 EB 79 92 52 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002529279EB90, 40 bytes long.
 Data: <Ply&#146;R    &#211;y&#146;R   > 50 6C 79 92 52 02 00 00 80 D3 79 92 52 02 00 00 
{68} normal block at 0x0000025292796980, 16 bytes long.
 Data: < &#234;&#233;&#241;&#246;           > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025292796CF0, 16 bytes long.
 Data: <@&#233;&#233;&#241;&#246;           > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025292796DE0, 16 bytes long.
 Data: <&#248;W&#230;&#241;&#246;           > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000252927966B0, 16 bytes long.
 Data: <&#216;W&#230;&#241;&#246;           > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000252927967A0, 16 bytes long.
 Data: <P &#230;&#241;&#246;           > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025292796570, 16 bytes long.
 Data: <0 &#230;&#241;&#246;           > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025292796E80, 16 bytes long.
 Data: <&#224; &#230;&#241;&#246;           > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025292796930, 16 bytes long.
 Data: <  &#230;&#241;&#246;           > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000252927971F0, 16 bytes long.
 Data: <p &#230;&#241;&#246;           > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000252927962F0, 16 bytes long.
 Data: < &#192;&#228;&#241;&#246;           > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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