Task 38614972

Name hif2a_A28_A22_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND0439_0
Workunit 31567293
Created 17 Apr 2026, 15:00:41 UTC
Sent 17 Apr 2026, 15:00:46 UTC
Report deadline 22 Apr 2026, 15:00:46 UTC
Received 17 Apr 2026, 19:45:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 412361
Run time 4 hours 36 min 14 sec
CPU time 4 hours 2 min 8 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 412.70 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>
11:09:42 (30060): wrapper (7.9.26016): starting
11:09:42 (30060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
11:09:43 (30060): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:09:43 (30060): 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
15:44:05 (30060): C:/Windows/system32/cmd.exe exited; CPU time 14528.234375
15:44:05 (30060): 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: 178969790 bytes.
Dumping objects ->
{3835302} normal block at 0x00000272E4B3BC40, 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 0x00000272E4B3BBD0, 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 0x00000272E4B3C180, 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 0x00000272E4B3BFC0, 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 0x00000272E4B3C2D0, 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 0x00000272E4ADCC60, 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 0x00000272E4ADE570, 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 0x00000272E2F58190, 8 bytes long.
 Data: <  &#196;&#228;r   > 00 00 C4 E4 72 02 00 00 
{3834569} normal block at 0x00000272E4ADE110, 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 0x00000272E2F57F60, 8 bytes long.
 Data: <`&#206;&#179;&#228;r   > 60 CE B3 E4 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000272E2F621E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000272E2F45C80, 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 0x00000272E2F63950, 16 bytes long.
 Data: < D&#246;&#226;r           > 88 44 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000272E2F636D0, 16 bytes long.
 Data: <`D&#246;&#226;r           > 60 44 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000272E2F5D670, 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 0x00000272E2F63680, 16 bytes long.
 Data: <8D&#246;&#226;r           > 38 44 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000272E2F634F0, 16 bytes long.
 Data: < D&#246;&#226;r           > 10 44 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000272E2F62FF0, 16 bytes long.
 Data: <&#232;C&#246;&#226;r           > E8 43 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000272E2F63EA0, 16 bytes long.
 Data: <&#192;C&#246;&#226;r           > C0 43 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000272E2F5F840, 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 0x00000272E2F635E0, 16 bytes long.
 Data: < \&#244;&#226;r           > 18 5C F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000272E2F5DCD0, 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 0x00000272E2F632C0, 16 bytes long.
 Data: <&#240;[&#244;&#226;r           > F0 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000272E2F634A0, 16 bytes long.
 Data: <&#200;[&#244;&#226;r           > C8 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000272E2F63F40, 16 bytes long.
 Data: <&#160;[&#244;&#226;r           > A0 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000272E2F63040, 16 bytes long.
 Data: <x[&#244;&#226;r           > 78 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000272E2F633B0, 16 bytes long.
 Data: <P[&#244;&#226;r           > 50 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000272E2F63D60, 16 bytes long.
 Data: <([&#244;&#226;r           > 28 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000272E2F5D790, 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 0x00000272E2F63770, 16 bytes long.
 Data: < [&#244;&#226;r           > 00 5B F4 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000272E2F45B00, 320 bytes long.
 Data: <p7&#246;&#226;r    &#215;&#245;&#226;r   > 70 37 F6 E2 72 02 00 00 90 D7 F5 E2 72 02 00 00 
{273} normal block at 0x00000272E2F63400, 16 bytes long.
 Data: <&#160;C&#246;&#226;r           > A0 43 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000272E2F63EF0, 16 bytes long.
 Data: <xC&#246;&#226;r           > 78 43 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000272E2F5DF70, 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 0x00000272E2F63E50, 16 bytes long.
 Data: <PC&#246;&#226;r           > 50 43 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000272E2F5DA30, 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 0x00000272E2F63B30, 16 bytes long.
 Data: < B&#246;&#226;r           > 98 42 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000272E2F637C0, 16 bytes long.
 Data: <pB&#246;&#226;r           > 70 42 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000272E2F63450, 16 bytes long.
 Data: <HB&#246;&#226;r           > 48 42 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000272E2F63D10, 16 bytes long.
 Data: < B&#246;&#226;r           > 20 42 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000272E2F638B0, 16 bytes long.
 Data: <&#248;A&#246;&#226;r           > F8 41 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000272E2F639F0, 16 bytes long.
 Data: <&#208;A&#246;&#226;r           > D0 41 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000272E2F63AE0, 16 bytes long.
 Data: <&#192;&#244;&#245;&#226;r           > C0 F4 F5 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000272E2F5F4C0, 40 bytes long.
 Data: <&#224;:&#246;&#226;r   `&#204;&#173;&#228;r   > E0 3A F6 E2 72 02 00 00 60 CC AD E4 72 02 00 00 
{259} normal block at 0x00000272E2F63CC0, 16 bytes long.
 Data: <&#176;A&#246;&#226;r           > B0 41 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000272E2F63590, 16 bytes long.
 Data: < A&#246;&#226;r           > 88 41 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000272E2F5DE50, 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 0x00000272E2F63BD0, 16 bytes long.
 Data: <`A&#246;&#226;r           > 60 41 F6 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000272E2F64160, 992 bytes long.
 Data: <&#208;;&#246;&#226;r   P&#222;&#245;&#226;r   > D0 3B F6 E2 72 02 00 00 50 DE F5 E2 72 02 00 00 
{91} normal block at 0x00000272E2F5D7F0, 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 0x00000272E2F57F10, 16 bytes long.
 Data: <p&#250;&#245;&#226;r           > 70 FA F5 E2 72 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000272E2F5FA70, 40 bytes long.
 Data: <  &#245;&#226;r   &#240;&#215;&#245;&#226;r   > 10 7F F5 E2 72 02 00 00 F0 D7 F5 E2 72 02 00 00 
{68} normal block at 0x00000272E2F57E20, 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 0x00000272E2F573D0, 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 0x00000272E2F57920, 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 0x00000272E2F57CE0, 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 0x00000272E2F58000, 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 0x00000272E2F57C90, 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 0x00000272E2F574C0, 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 0x00000272E2F580F0, 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 0x00000272E2F57420, 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 0x00000272E2F57DD0, 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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