Task 38607577

Name hif2a_A39_A21_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND0606_1
Workunit 31560673
Created 14 Apr 2026, 11:50:10 UTC
Sent 14 Apr 2026, 11:50:17 UTC
Report deadline 19 Apr 2026, 11:50:17 UTC
Received 14 Apr 2026, 21:19:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650301
Run time 7 hours 24 min 34 sec
CPU time 5 hours 39 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,027.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 428.88 MB
Peak swap size 2.83 GB
Peak disk usage 3.54 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:26:07 (17836): wrapper (7.9.26016): starting
23:26:07 (17836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
23:26:09 (17836): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:26:09 (17836): 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
07:16:25 (17836): C:/Windows/system32/cmd.exe exited; CPU time 20388.125000
07:16:25 (17836): 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: 207100093 bytes.
Dumping objects ->
{3835194} normal block at 0x0000028153CCD230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x00000281520E5160, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000281520E50F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x00000281520E5080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x00000281520E4FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x0000028153D1B840, 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) : {3835106} normal block at 0x00000281520DE0A0, 8 bytes long.
 Data: <   R    > 00 00 0A 52 81 02 00 00 
{3833955} normal block at 0x00000281520DD830, 8 bytes long.
 Data: <&#240;&#218; R    > F0 DA 0C 52 81 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000281520D1200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000281520D2700, 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 0x00000281520E6130, 16 bytes long.
 Data: <(n R            > 28 6E 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000281520E69A0, 16 bytes long.
 Data: < n R            > 00 6E 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000281520E1BE0, 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 0x00000281520E64F0, 16 bytes long.
 Data: <&#216;m R            > D8 6D 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000281520E60E0, 16 bytes long.
 Data: <&#176;m R            > B0 6D 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000281520E5B90, 16 bytes long.
 Data: < m R            > 88 6D 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000281520E6950, 16 bytes long.
 Data: <`m R            > 60 6D 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000281520E5010, 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 0x00000281520E5FA0, 16 bytes long.
 Data: <H&#201; R            > 48 C9 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000281520E17C0, 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 0x00000281520E6590, 16 bytes long.
 Data: < &#201; R            > 20 C9 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000281520E6090, 16 bytes long.
 Data: <&#248;&#200; R            > F8 C8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000281520E6810, 16 bytes long.
 Data: <&#208;&#200; R            > D0 C8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000281520E6630, 16 bytes long.
 Data: <&#168;&#200; R            > A8 C8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000281520E5F50, 16 bytes long.
 Data: < &#200; R            > 80 C8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000281520E6900, 16 bytes long.
 Data: <X&#200; R            > 58 C8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000281520E1A00, 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 0x00000281520E5E60, 16 bytes long.
 Data: <0&#200; R            > 30 C8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000281520CC830, 320 bytes long.
 Data: <`^ R       R    > 60 5E 0E 52 81 02 00 00 00 1A 0E 52 81 02 00 00 
{273} normal block at 0x00000281520E5E10, 16 bytes long.
 Data: <@m R            > 40 6D 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000281520E5F00, 16 bytes long.
 Data: < m R            > 18 6D 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000281520E1C40, 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 0x00000281520E6310, 16 bytes long.
 Data: <&#240;l R            > F0 6C 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000281520E15E0, 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 0x00000281520E5EB0, 16 bytes long.
 Data: <8l R            > 38 6C 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000281520E6180, 16 bytes long.
 Data: < l R            > 10 6C 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000281520E6040, 16 bytes long.
 Data: <&#232;k R            > E8 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000281520E6540, 16 bytes long.
 Data: <&#192;k R            > C0 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000281520E64A0, 16 bytes long.
 Data: < k R            > 98 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000281520E5DC0, 16 bytes long.
 Data: <pk R            > 70 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000281520E5FF0, 16 bytes long.
 Data: <PU R            > 50 55 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000281520E5550, 40 bytes long.
 Data: <&#240;_ R    @&#184;&#209;S    > F0 5F 0E 52 81 02 00 00 40 B8 D1 53 81 02 00 00 
{259} normal block at 0x00000281520E5D20, 16 bytes long.
 Data: <Pk R            > 50 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000281520E5D70, 16 bytes long.
 Data: <(k R            > 28 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000281520E1AC0, 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 0x00000281520E5CD0, 16 bytes long.
 Data: < k R            > 00 6B 0E 52 81 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000281520E6B00, 992 bytes long.
 Data: <&#208;\ R    &#192;  R    > D0 5C 0E 52 81 02 00 00 C0 1A 0E 52 81 02 00 00 
{91} normal block at 0x00000281520E1160, 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 0x00000281520DDFB0, 16 bytes long.
 Data: <&#224;&#232; R            > E0 E8 0C 52 81 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000281520CE8E0, 40 bytes long.
 Data: <&#176;&#223; R    `  R    > B0 DF 0D 52 81 02 00 00 60 11 0E 52 81 02 00 00 
{68} normal block at 0x00000281520DDBA0, 16 bytes long.
 Data: < &#234; *&#247;           > 80 EA 12 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000281520DD7E0, 16 bytes long.
 Data: <@&#233; *&#247;           > 40 E9 12 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000281520DDA10, 16 bytes long.
 Data: <&#248;W *&#247;           > F8 57 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000281520DD2E0, 16 bytes long.
 Data: <&#216;W *&#247;           > D8 57 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000281520DDD80, 16 bytes long.
 Data: <P  *&#247;           > 50 04 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000281520DD290, 16 bytes long.
 Data: <0  *&#247;           > 30 04 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000281520DDA60, 16 bytes long.
 Data: <&#224;  *&#247;           > E0 02 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000281520DD740, 16 bytes long.
 Data: <   *&#247;           > 10 04 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000281520DDDD0, 16 bytes long.
 Data: <p  *&#247;           > 70 04 0F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000281520DE140, 16 bytes long.
 Data: < &#192; *&#247;           > 18 C0 0D 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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