Task 38617388

Name hif2a_2_A28_A06_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND8324_2
Workunit 31568967
Created 18 Apr 2026, 3:59:43 UTC
Sent 18 Apr 2026, 3:59:49 UTC
Report deadline 23 Apr 2026, 3:59:49 UTC
Received 18 Apr 2026, 7:45:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641165
Run time 1 hours 41 min 16 sec
CPU time 1 hours 37 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.41 MB
Peak swap size 9.73 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:04:40 (21136): wrapper (7.9.26016): starting
02:04:40 (21136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
02:04:41 (21136): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:04:41 (21136): 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\9\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\9\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
03:45:04 (21136): C:/Windows/system32/cmd.exe exited; CPU time 5847.875000
03:45:04 (21136): 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: 140381247 bytes.
Dumping objects ->
{3835215} normal block at 0x00000261D0919EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000261D09199E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000261D0919F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x00000261D0919BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x00000261D0919B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x00000261D2779AB0, 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) : {3835127} normal block at 0x00000261D08ED710, 8 bytes long.
 Data: <  &#221;&#208;a   > 00 00 DD D0 61 02 00 00 
{3833969} normal block at 0x00000261D08EE070, 8 bytes long.
 Data: < &#219; &#208;a   > 20 DB 8D D0 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000261D08E16A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000261D08E22E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000261D08F6580, 16 bytes long.
 Data: <Xo &#208;a           > 58 6F 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000261D08F6080, 16 bytes long.
 Data: <0o &#208;a           > 30 6F 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000261D08F0170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000261D08F6620, 16 bytes long.
 Data: < o &#208;a           > 08 6F 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000261D08F67B0, 16 bytes long.
 Data: <&#224;n &#208;a           > E0 6E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000261D08F64E0, 16 bytes long.
 Data: <&#184;n &#208;a           > B8 6E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000261D08F6670, 16 bytes long.
 Data: < n &#208;a           > 90 6E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000261D08F1C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000261D08F5F40, 16 bytes long.
 Data: <h &#142;&#208;a           > 68 0B 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000261D08EF9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000261D08F5EF0, 16 bytes long.
 Data: <@ &#142;&#208;a           > 40 0B 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000261D08F68A0, 16 bytes long.
 Data: <  &#142;&#208;a           > 18 0B 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261D08F6760, 16 bytes long.
 Data: <&#240; &#142;&#208;a           > F0 0A 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261D08F6490, 16 bytes long.
 Data: <&#200; &#142;&#208;a           > C8 0A 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261D08F65D0, 16 bytes long.
 Data: <&#160; &#142;&#208;a           > A0 0A 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261D08F63F0, 16 bytes long.
 Data: <x &#142;&#208;a           > 78 0A 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261D08EFF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000261D08F63A0, 16 bytes long.
 Data: <P &#142;&#208;a           > 50 0A 8E D0 61 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000261D08E0A50, 320 bytes long.
 Data: <&#160;c &#208;a   0&#255;&#142;&#208;a   > A0 63 8F D0 61 02 00 00 30 FF 8E D0 61 02 00 00 
{280} normal block at 0x00000261D08F6440, 16 bytes long.
 Data: <pn &#208;a           > 70 6E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000261D08F6350, 16 bytes long.
 Data: <Hn &#208;a           > 48 6E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000261D08F0290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000261D08F6B20, 16 bytes long.
 Data: < n &#208;a           > 20 6E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261D08F01D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000261D08F6990, 16 bytes long.
 Data: <hm &#208;a           > 68 6D 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000261D08F6260, 16 bytes long.
 Data: <@m &#208;a           > 40 6D 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000261D08F6210, 16 bytes long.
 Data: < m &#208;a           > 18 6D 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261D08F62B0, 16 bytes long.
 Data: <&#240;l &#208;a           > F0 6C 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000261D08F6940, 16 bytes long.
 Data: <&#200;l &#208;a           > C8 6C 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261D08F61C0, 16 bytes long.
 Data: <&#160;l &#208;a           > A0 6C 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000261D08F6A30, 16 bytes long.
 Data: <   &#208;a           > 00 1A 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000261D08F1A00, 40 bytes long.
 Data: <0j &#208;a   &#176;&#154;w&#210;a   > 30 6A 8F D0 61 02 00 00 B0 9A 77 D2 61 02 00 00 
{266} normal block at 0x00000261D08F60D0, 16 bytes long.
 Data: < l &#208;a           > 80 6C 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000261D08F68F0, 16 bytes long.
 Data: <Xl &#208;a           > 58 6C 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261D08EF930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000261D08F6B70, 16 bytes long.
 Data: <0l &#208;a           > 30 6C 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000261D08F6C30, 992 bytes long.
 Data: <pk &#208;a   0&#249;&#142;&#208;a   > 70 6B 8F D0 61 02 00 00 30 F9 8E D0 61 02 00 00 
{98} normal block at 0x00000261D08EFED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000261D08EE4D0, 16 bytes long.
 Data: <&#208;  &#208;a           > D0 1E 8F D0 61 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000261D08F1ED0, 40 bytes long.
 Data: <&#208;&#228;&#142;&#208;a   &#208;&#254;&#142;&#208;a   > D0 E4 8E D0 61 02 00 00 D0 FE 8E D0 61 02 00 00 
{75} normal block at 0x00000261D08EE020, 16 bytes long.
 Data: < &#234; `&#247;           > 80 EA 12 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000261D08EDCB0, 16 bytes long.
 Data: <@&#233; `&#247;           > 40 E9 12 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000261D08EE0C0, 16 bytes long.
 Data: <&#248;W `&#247;           > F8 57 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000261D08EDC60, 16 bytes long.
 Data: <&#216;W `&#247;           > D8 57 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000261D08EDDA0, 16 bytes long.
 Data: <P  `&#247;           > 50 04 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000261D08ED670, 16 bytes long.
 Data: <0  `&#247;           > 30 04 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000261D08EDC10, 16 bytes long.
 Data: <&#224;  `&#247;           > E0 02 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000261D08ED620, 16 bytes long.
 Data: <   `&#247;           > 10 04 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000261D08ED940, 16 bytes long.
 Data: <p  `&#247;           > 70 04 0F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000261D08EE200, 16 bytes long.
 Data: < &#192; `&#247;           > 18 C0 0D 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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