Task 38606942

Name hif2a_A39_A27_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8372_0
Workunit 31560679
Created 14 Apr 2026, 8:20:51 UTC
Sent 14 Apr 2026, 8:22:50 UTC
Report deadline 19 Apr 2026, 8:22:50 UTC
Received 14 Apr 2026, 17:10:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651568
Run time 2 hours 36 min
CPU time 2 hours 28 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,237.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.39 MB
Peak swap size 6.52 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:34:59 (21304): wrapper (7.9.26016): starting
09:34:59 (21304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
09:35:01 (21304): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:35:01 (21304): 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 'E:\BIONIC_DATA\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 'E:\BIONIC_DATA\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
12:10:01 (21304): C:/Windows/system32/cmd.exe exited; CPU time 8910.078125
12:10:01 (21304): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 184317053 bytes.
Dumping objects ->
{3835238} normal block at 0x000002E8853AD570, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835227} normal block at 0x000002E885440660, 32 bytes long.
 Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835216} normal block at 0x000002E8854408A0, 32 bytes long.
 Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41 
{3835205} normal block at 0x000002E885440C60, 32 bytes long.
 Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835194} normal block at 0x000002E885440780, 32 bytes long.
 Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43 
{3835163} normal block at 0x000002E8853AD110, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
..\api\boinc_api.cpp(309) : {3835150} normal block at 0x000002E88378D7D0, 8 bytes long.
 Data: <  v&#131;&#232;   > 00 00 76 83 E8 02 00 00 
{3833965} normal block at 0x000002E88378D690, 8 bytes long.
 Data: <@&#230;0&#133;&#232;   > 40 E6 30 85 E8 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002E8837816D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002E883781FA0, 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 0x000002E883795CD0, 16 bytes long.
 Data: <&#216;my&#131;&#232;           > D8 6D 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002E883796310, 16 bytes long.
 Data: <&#176;my&#131;&#232;           > B0 6D 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002E8837903C0, 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 0x000002E883795FA0, 16 bytes long.
 Data: < my&#131;&#232;           > 88 6D 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002E8837962C0, 16 bytes long.
 Data: <`my&#131;&#232;           > 60 6D 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E883795BE0, 16 bytes long.
 Data: <8my&#131;&#232;           > 38 6D 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E883796720, 16 bytes long.
 Data: < my&#131;&#232;           > 10 6D 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E883793FF0, 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 0x000002E883796680, 16 bytes long.
 Data: <&#216;&#254;w&#131;&#232;           > D8 FE 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E88378F760, 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 0x000002E883795FF0, 16 bytes long.
 Data: <&#176;&#254;w&#131;&#232;           > B0 FE 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E883795F50, 16 bytes long.
 Data: < &#254;w&#131;&#232;           > 88 FE 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E883795C80, 16 bytes long.
 Data: <`&#254;w&#131;&#232;           > 60 FE 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E883796220, 16 bytes long.
 Data: <8&#254;w&#131;&#232;           > 38 FE 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E8837965E0, 16 bytes long.
 Data: < &#254;w&#131;&#232;           > 10 FE 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E883795EB0, 16 bytes long.
 Data: <&#232;&#253;w&#131;&#232;           > E8 FD 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E88378FE20, 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 0x000002E8837960E0, 16 bytes long.
 Data: <&#192;&#253;w&#131;&#232;           > C0 FD 77 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E88377FDC0, 320 bytes long.
 Data: <&#224;`y&#131;&#232;    &#254;x&#131;&#232;   > E0 60 79 83 E8 02 00 00 20 FE 78 83 E8 02 00 00 
{278} normal block at 0x000002E883796590, 16 bytes long.
 Data: <&#240;ly&#131;&#232;           > F0 6C 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E8837967C0, 16 bytes long.
 Data: <&#200;ly&#131;&#232;           > C8 6C 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E88378FCA0, 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 0x000002E8837961D0, 16 bytes long.
 Data: <&#160;ly&#131;&#232;           > A0 6C 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E88378F820, 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 0x000002E8837969F0, 16 bytes long.
 Data: <&#232;ky&#131;&#232;           > E8 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E883796630, 16 bytes long.
 Data: <&#192;ky&#131;&#232;           > C0 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E883795B90, 16 bytes long.
 Data: < ky&#131;&#232;           > 98 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E883795F00, 16 bytes long.
 Data: <pky&#131;&#232;           > 70 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E883795E60, 16 bytes long.
 Data: <Hky&#131;&#232;           > 48 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E883795AF0, 16 bytes long.
 Data: < ky&#131;&#232;           > 20 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E883795D20, 16 bytes long.
 Data: < ?y&#131;&#232;           > 10 3F 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E883793F10, 40 bytes long.
 Data: < ]y&#131;&#232;    &#209;:&#133;&#232;   > 20 5D 79 83 E8 02 00 00 10 D1 3A 85 E8 02 00 00 
{264} normal block at 0x000002E883796A40, 16 bytes long.
 Data: < ky&#131;&#232;           > 00 6B 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E883795E10, 16 bytes long.
 Data: <&#216;jy&#131;&#232;           > D8 6A 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E8837905A0, 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 0x000002E883795B40, 16 bytes long.
 Data: <&#176;jy&#131;&#232;           > B0 6A 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E883796AB0, 992 bytes long.
 Data: <@[y&#131;&#232;   &#160; y&#131;&#232;   > 40 5B 79 83 E8 02 00 00 A0 05 79 83 E8 02 00 00 
{96} normal block at 0x000002E8837902A0, 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 0x000002E88378D640, 16 bytes long.
 Data: < ?y&#131;&#232;           > 80 3F 79 83 E8 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002E883793F80, 40 bytes long.
 Data: <@&#214;x&#131;&#232;   &#160; y&#131;&#232;   > 40 D6 78 83 E8 02 00 00 A0 02 79 83 E8 02 00 00 
{73} normal block at 0x000002E88378DAF0, 16 bytes long.
 Data: < &#234;&#137;^&#246;           > 80 EA 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002E88378E040, 16 bytes long.
 Data: <@&#233;&#137;^&#246;           > 40 E9 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002E88378E1D0, 16 bytes long.
 Data: <&#248;W&#134;^&#246;           > F8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002E88378DB40, 16 bytes long.
 Data: <&#216;W&#134;^&#246;           > D8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002E88378DB90, 16 bytes long.
 Data: <P &#134;^&#246;           > 50 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E88378D6E0, 16 bytes long.
 Data: <0 &#134;^&#246;           > 30 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E88378D5A0, 16 bytes long.
 Data: <&#224; &#134;^&#246;           > E0 02 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E88378DFF0, 16 bytes long.
 Data: <  &#134;^&#246;           > 10 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E88378D550, 16 bytes long.
 Data: <p &#134;^&#246;           > 70 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E88378D910, 16 bytes long.
 Data: < &#192;&#132;^&#246;           > 18 C0 84 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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