Task 38613433

Name hif2a_A18_A22_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND5714_1
Workunit 31564884
Created 16 Apr 2026, 20:00:05 UTC
Sent 16 Apr 2026, 20:00:10 UTC
Report deadline 21 Apr 2026, 20:00:10 UTC
Received 17 Apr 2026, 9:00:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 3 hours 46 min 9 sec
CPU time 3 hours 44 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.48 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:15:02 (32624): wrapper (7.9.26016): starting
07:15:02 (32624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
07:15:03 (32624): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:03 (32624): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
11:00:35 (32624): C:/Windows/system32/cmd.exe exited; CPU time 13473.500000
11:00:35 (32624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 429343383 bytes.
Dumping objects ->
{3835538} normal block at 0x000001D839E44C70, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001D83BBA0B60, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001D83BBA18E0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x000001D83BBA1B20, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001D83BBA1C40, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001D839E44A40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001D839E9A920, 140 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) : {3835449} normal block at 0x000001D839E3DA90, 8 bytes long.
 Data: <  &#221;9&#216;   > 00 00 DD 39 D8 01 00 00 
{3834673} normal block at 0x000001D839E9BD70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001D839E3DA40, 8 bytes long.
 Data: <&#160;D&#187;;&#216;   > A0 44 BB 3B D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D839E30EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D839E31750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D839E45560, 16 bytes long.
 Data: <&#216;d&#228;9&#216;           > D8 64 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D839E458D0, 16 bytes long.
 Data: <&#176;d&#228;9&#216;           > B0 64 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D839E40CA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D839E460F0, 16 bytes long.
 Data: < d&#228;9&#216;           > 88 64 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D839E45240, 16 bytes long.
 Data: <`d&#228;9&#216;           > 60 64 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D839E460A0, 16 bytes long.
 Data: <8d&#228;9&#216;           > 38 64 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D839E456A0, 16 bytes long.
 Data: < d&#228;9&#216;           > 10 64 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D839E44880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D839E46000, 16 bytes long.
 Data: <  &#227;9&#216;           > 08 06 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D839E40B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D839E45880, 16 bytes long.
 Data: <&#224; &#227;9&#216;           > E0 05 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D839E45510, 16 bytes long.
 Data: <&#184; &#227;9&#216;           > B8 05 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D839E45D30, 16 bytes long.
 Data: <  &#227;9&#216;           > 90 05 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D839E45D80, 16 bytes long.
 Data: <h &#227;9&#216;           > 68 05 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D839E451F0, 16 bytes long.
 Data: <@ &#227;9&#216;           > 40 05 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D839E45470, 16 bytes long.
 Data: <  &#227;9&#216;           > 18 05 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D839E40820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D839E45FB0, 16 bytes long.
 Data: <&#240; &#227;9&#216;           > F0 04 E3 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D839E304F0, 320 bytes long.
 Data: <&#176;_&#228;9&#216;     &#228;9&#216;   > B0 5F E4 39 D8 01 00 00 20 08 E4 39 D8 01 00 00 
{268} normal block at 0x000001D839E45420, 16 bytes long.
 Data: <&#240;c&#228;9&#216;           > F0 63 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D839E45CE0, 16 bytes long.
 Data: <&#200;c&#228;9&#216;           > C8 63 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D839E41420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D839E45970, 16 bytes long.
 Data: <&#160;c&#228;9&#216;           > A0 63 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D839E40F40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D839E46050, 16 bytes long.
 Data: <&#232;b&#228;9&#216;           > E8 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D839E454C0, 16 bytes long.
 Data: <&#192;b&#228;9&#216;           > C0 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D839E45380, 16 bytes long.
 Data: < b&#228;9&#216;           > 98 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D839E45F60, 16 bytes long.
 Data: <pb&#228;9&#216;           > 70 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D839E45B50, 16 bytes long.
 Data: <Hb&#228;9&#216;           > 48 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D839E45C90, 16 bytes long.
 Data: < b&#228;9&#216;           > 20 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D839E456F0, 16 bytes long.
 Data: < H&#228;9&#216;           > 10 48 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D839E44810, 40 bytes long.
 Data: <&#240;V&#228;9&#216;   @J&#228;9&#216;   > F0 56 E4 39 D8 01 00 00 40 4A E4 39 D8 01 00 00 
{254} normal block at 0x000001D839E46140, 16 bytes long.
 Data: < b&#228;9&#216;           > 00 62 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D839E45920, 16 bytes long.
 Data: <&#216;a&#228;9&#216;           > D8 61 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D839E41000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D839E453D0, 16 bytes long.
 Data: <&#176;a&#228;9&#216;           > B0 61 E4 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D839E461B0, 992 bytes long.
 Data: <&#208;S&#228;9&#216;     &#228;9&#216;   > D0 53 E4 39 D8 01 00 00 00 10 E4 39 D8 01 00 00 
{86} normal block at 0x000001D839E405E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D839E3D360, 16 bytes long.
 Data: <0&#197;&#226;9&#216;           > 30 C5 E2 39 D8 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D839E2C530, 40 bytes long.
 Data: <`&#211;&#227;9&#216;   &#224; &#228;9&#216;   > 60 D3 E3 39 D8 01 00 00 E0 05 E4 39 D8 01 00 00 
{63} normal block at 0x000001D839E3CFA0, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D839E3D5E0, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D839E3D590, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D839E3D720, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D839E3D540, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D839E3DC70, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D839E3D3B0, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D839E3D1D0, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D839E3D8B0, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D839E3D040, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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