Task 38613185

Name hif2a_A02_A36_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND5364_0
Workunit 31565707
Created 16 Apr 2026, 16:45:01 UTC
Sent 16 Apr 2026, 16:45:07 UTC
Report deadline 21 Apr 2026, 16:45:07 UTC
Received 17 Apr 2026, 9:27:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651099
Run time 3 hours 5 min 8 sec
CPU time 2 hours 57 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.74 MB
Peak swap size 3.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:23:54 (17352): wrapper (7.9.26016): starting
08:23:54 (17352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
08:23:55 (17352): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:55 (17352): 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\1\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\1\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
11:27:27 (17352): C:/Windows/system32/cmd.exe exited; CPU time 10674.078125
11:27:27 (17352): 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: 164983611 bytes.
Dumping objects ->
{3835470} normal block at 0x0000023003658FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x0000023003659110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x0000023003658850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835437} normal block at 0x00000230036590A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x0000023001915140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835395} normal block at 0x0000023003608030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000002300361ED70, 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) : {3835381} normal block at 0x000002300190E110, 8 bytes long.
 Data: <  &#215; 0   > 00 00 D7 01 30 02 00 00 
{3834660} normal block at 0x000002300361F030, 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 0x000002300190D800, 8 bytes long.
 Data: <`&#220;  0   > 60 DC 8F 01 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023001902470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000230019002D0, 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 0x0000023001915AE0, 16 bytes long.
 Data: <&#248;j&#145; 0           > F8 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023001915F40, 16 bytes long.
 Data: <&#208;j&#145; 0           > D0 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023001910300, 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 0x00000230019159F0, 16 bytes long.
 Data: <&#168;j&#145; 0           > A8 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000230019159A0, 16 bytes long.
 Data: < j&#145; 0           > 80 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000230019163F0, 16 bytes long.
 Data: <Xj&#145; 0           > 58 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023001916490, 16 bytes long.
 Data: <0j&#145; 0           > 30 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023001914D50, 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 0x0000023001915DB0, 16 bytes long.
 Data: <H   0           > 48 07 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023001910540, 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 0x0000023001915950, 16 bytes long.
 Data: <    0           > 20 07 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000230019158B0, 16 bytes long.
 Data: <&#248;   0           > F8 06 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000230019161C0, 16 bytes long.
 Data: <&#208;   0           > D0 06 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023001915810, 16 bytes long.
 Data: <&#168;   0           > A8 06 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023001916170, 16 bytes long.
 Data: <    0           > 80 06 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023001916350, 16 bytes long.
 Data: <X   0           > 58 06 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002300190F820, 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 0x0000023001915EF0, 16 bytes long.
 Data: <0   0           > 30 06 90 01 30 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023001900630, 320 bytes long.
 Data: <&#240;^&#145; 0    &#248;  0   > F0 5E 91 01 30 02 00 00 20 F8 90 01 30 02 00 00 
{278} normal block at 0x00000230019165D0, 16 bytes long.
 Data: < j&#145; 0           > 10 6A 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023001915EA0, 16 bytes long.
 Data: <&#232;i&#145; 0           > E8 69 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002300190FA00, 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 0x0000023001916580, 16 bytes long.
 Data: <&#192;i&#145; 0           > C0 69 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023001910420, 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 0x0000023001916120, 16 bytes long.
 Data: < i&#145; 0           > 08 69 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023001916210, 16 bytes long.
 Data: <&#224;h&#145; 0           > E0 68 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023001916710, 16 bytes long.
 Data: <&#184;h&#145; 0           > B8 68 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023001916030, 16 bytes long.
 Data: < h&#145; 0           > 90 68 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023001915860, 16 bytes long.
 Data: <hh&#145; 0           > 68 68 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023001916300, 16 bytes long.
 Data: <@h&#145; 0           > 40 68 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023001915D60, 16 bytes long.
 Data: <pL&#145; 0           > 70 4C 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023001914C70, 40 bytes long.
 Data: <`]&#145; 0   0 ` 0   > 60 5D 91 01 30 02 00 00 30 80 60 03 30 02 00 00 
{264} normal block at 0x0000023001915900, 16 bytes long.
 Data: < h&#145; 0           > 20 68 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023001915A40, 16 bytes long.
 Data: <&#248;g&#145; 0           > F8 67 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002300190F940, 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 0x00000230019166C0, 16 bytes long.
 Data: <&#208;g&#145; 0           > D0 67 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000230019167D0, 992 bytes long.
 Data: <&#192;f&#145; 0   @&#249;  0   > C0 66 91 01 30 02 00 00 40 F9 90 01 30 02 00 00 
{96} normal block at 0x0000023001910480, 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 0x000002300190D8F0, 16 bytes long.
 Data: <&#208;P&#145; 0           > D0 50 91 01 30 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000230019150D0, 40 bytes long.
 Data: <&#240;&#216;  0     &#145; 0   > F0 D8 90 01 30 02 00 00 80 04 91 01 30 02 00 00 
{73} normal block at 0x000002300190D710, 16 bytes long.
 Data: < &#234;&#217;&#130;&#246;           > 80 EA D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002300190DF30, 16 bytes long.
 Data: <@&#233;&#217;&#130;&#246;           > 40 E9 D9 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002300190E2F0, 16 bytes long.
 Data: <&#248;W&#214;&#130;&#246;           > F8 57 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002300190D670, 16 bytes long.
 Data: <&#216;W&#214;&#130;&#246;           > D8 57 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002300190D580, 16 bytes long.
 Data: <P &#214;&#130;&#246;           > 50 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002300190DEE0, 16 bytes long.
 Data: <0 &#214;&#130;&#246;           > 30 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002300190D5D0, 16 bytes long.
 Data: <&#224; &#214;&#130;&#246;           > E0 02 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002300190D530, 16 bytes long.
 Data: <  &#214;&#130;&#246;           > 10 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002300190DD00, 16 bytes long.
 Data: <p &#214;&#130;&#246;           > 70 04 D6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002300190DC60, 16 bytes long.
 Data: < &#192;&#212;&#130;&#246;           > 18 C0 D4 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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