Task 38612838

Name hif2a_A02_A35_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND4664_0
Workunit 31565401
Created 16 Apr 2026, 12:30:24 UTC
Sent 16 Apr 2026, 12:30:27 UTC
Report deadline 21 Apr 2026, 12:30:27 UTC
Received 16 Apr 2026, 16:48:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 3 hours 50 min 36 sec
CPU time 3 hours 34 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,282.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.12 MB
Peak swap size 3.44 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:58:23 (17180): wrapper (7.9.26016): starting
14:58:23 (17180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
14:58:24 (17180): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:58:24 (17180): 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 'D:\ProgramData\BOINC\slots\5\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 'D:\ProgramData\BOINC\slots\5\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
18:47:38 (17180): C:/Windows/system32/cmd.exe exited; CPU time 12881.656250
18:47:38 (17180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 236194780 bytes.
Dumping objects ->
{3835280} normal block at 0x00000214E3ED0A70, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x00000214E3ED0BC0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000214E3ED08B0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x00000214E3ED1410, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000214E3ED0E60, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x00000214E402CCF0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x00000214E402E580, 85 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) : {3835191} normal block at 0x00000214E23F7E80, 8 bytes long.
 Data: <  &#238;&#227;    > 00 00 EE E3 14 02 00 00 
{3834566} normal block at 0x00000214E402E6C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000214E23F78E0, 8 bytes long.
 Data: < RH&#226;    > 90 52 48 E2 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000214E2402C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000214E23E68A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000214E2404790, 16 bytes long.
 Data: < Q@&#226;            > 08 51 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214E2404060, 16 bytes long.
 Data: <&#224;P@&#226;            > E0 50 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000214E23FCB80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000214E2404920, 16 bytes long.
 Data: <&#184;P@&#226;            > B8 50 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000214E2403D90, 16 bytes long.
 Data: < P@&#226;            > 90 50 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214E2404330, 16 bytes long.
 Data: <hP@&#226;            > 68 50 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214E2404830, 16 bytes long.
 Data: <@P@&#226;            > 40 50 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214E23FD7D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000214E2404560, 16 bytes long.
 Data: <8h>&#226;            > 38 68 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214E23FCAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000214E24046A0, 16 bytes long.
 Data: < h>&#226;            > 10 68 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214E2404290, 16 bytes long.
 Data: <&#232;g>&#226;            > E8 67 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214E2403CF0, 16 bytes long.
 Data: <&#192;g>&#226;            > C0 67 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214E2403C50, 16 bytes long.
 Data: < g>&#226;            > 98 67 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214E24048D0, 16 bytes long.
 Data: <pg>&#226;            > 70 67 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214E2404740, 16 bytes long.
 Data: <Hg>&#226;            > 48 67 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214E23FD000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000214E24041A0, 16 bytes long.
 Data: < g>&#226;            > 20 67 3E E2 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214E23E6720, 320 bytes long.
 Data: <&#160;A@&#226;     &#208;?&#226;    > A0 41 40 E2 14 02 00 00 00 D0 3F E2 14 02 00 00 
{275} normal block at 0x00000214E24046F0, 16 bytes long.
 Data: < P@&#226;            > 20 50 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214E2404240, 16 bytes long.
 Data: <&#248;O@&#226;            > F8 4F 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214E23FD120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000214E2404100, 16 bytes long.
 Data: <&#208;O@&#226;            > D0 4F 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214E23FC940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000214E24044C0, 16 bytes long.
 Data: < O@&#226;            > 18 4F 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214E2403BB0, 16 bytes long.
 Data: <&#240;N@&#226;            > F0 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214E2404150, 16 bytes long.
 Data: <&#200;N@&#226;            > C8 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214E2403B60, 16 bytes long.
 Data: <&#160;N@&#226;            > A0 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214E24047E0, 16 bytes long.
 Data: <xN@&#226;            > 78 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214E24041F0, 16 bytes long.
 Data: <PN@&#226;            > 50 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214E2403B10, 16 bytes long.
 Data: <0&#220;?&#226;            > 30 DC 3F E2 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214E23FDC30, 40 bytes long.
 Data: < ;@&#226;    &#240;&#204; &#228;    > 10 3B 40 E2 14 02 00 00 F0 CC 02 E4 14 02 00 00 
{261} normal block at 0x00000214E24045B0, 16 bytes long.
 Data: <0N@&#226;            > 30 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214E2404510, 16 bytes long.
 Data: < N@&#226;            > 08 4E 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214E23FC5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000214E2403F70, 16 bytes long.
 Data: <&#224;M@&#226;            > E0 4D 40 E2 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214E2404DE0, 992 bytes long.
 Data: <p?@&#226;    &#224;&#197;?&#226;    > 70 3F 40 E2 14 02 00 00 E0 C5 3F E2 14 02 00 00 
{93} normal block at 0x00000214E23FC6A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000214E23F7E30, 16 bytes long.
 Data: <&#224;&#218;?&#226;            > E0 DA 3F E2 14 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000214E23FDAE0, 40 bytes long.
 Data: <0~?&#226;    &#160;&#198;?&#226;    > 30 7E 3F E2 14 02 00 00 A0 C6 3F E2 14 02 00 00 
{70} normal block at 0x00000214E23F7A70, 16 bytes long.
 Data: < &#234;&#147;&#220;&#247;           > 80 EA 93 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000214E23F8290, 16 bytes long.
 Data: <@&#233;&#147;&#220;&#247;           > 40 E9 93 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000214E23F7980, 16 bytes long.
 Data: <&#248;W &#220;&#247;           > F8 57 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214E23F8240, 16 bytes long.
 Data: <&#216;W &#220;&#247;           > D8 57 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214E23F76B0, 16 bytes long.
 Data: <P  &#220;&#247;           > 50 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214E23F81A0, 16 bytes long.
 Data: <0  &#220;&#247;           > 30 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214E23F8420, 16 bytes long.
 Data: <&#224;  &#220;&#247;           > E0 02 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214E23F7D90, 16 bytes long.
 Data: <   &#220;&#247;           > 10 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214E23F7B60, 16 bytes long.
 Data: <p  &#220;&#247;           > 70 04 90 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214E23F7660, 16 bytes long.
 Data: < &#192;&#142;&#220;&#247;           > 18 C0 8E DC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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