Task 38606982

Name hif2a_A41_A38_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND6418_0
Workunit 31560700
Created 14 Apr 2026, 8:24:01 UTC
Sent 14 Apr 2026, 8:25:50 UTC
Report deadline 19 Apr 2026, 8:25:50 UTC
Received 14 Apr 2026, 13:45:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 2 hours 30 min 59 sec
CPU time 2 hours 22 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 541.71 MB
Peak swap size 12.57 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:14:18 (7520): wrapper (7.9.26016): starting
07:14:18 (7520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
07:14:20 (7520): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:20 (7520): 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\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 'C:\ProgramData\BOINC\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
09:44:23 (7520): C:/Windows/system32/cmd.exe exited; CPU time 8568.187500
09:44:23 (7520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 128742849 bytes.
Dumping objects ->
{3835523} normal block at 0x00000267330FB6B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x00000267312F3AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x00000267312F3A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x00000267312F3A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x00000267312F4100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x0000026733144950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000002673134CCA0, 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) : {3835434} normal block at 0x00000267312EDA80, 8 bytes long.
 Data: <   1g   > 00 00 98 31 67 02 00 00 
{3834688} normal block at 0x000002673134D3F0, 140 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 0x00000267312EDF30, 8 bytes long.
 Data: < &#215;-1g   > 20 D7 2D 31 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000267312E0890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000267312E1F60, 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 0x00000267312F5420, 16 bytes long.
 Data: <&#248;X/1g           > F8 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000267312F4610, 16 bytes long.
 Data: <&#208;X/1g           > D0 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000267312F1270, 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 0x00000267312F5150, 16 bytes long.
 Data: <&#168;X/1g           > A8 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000267312F5510, 16 bytes long.
 Data: < X/1g           > 80 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000267312F4B60, 16 bytes long.
 Data: <XX/1g           > 58 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000267312F5060, 16 bytes long.
 Data: <0X/1g           > 30 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000267312F3B50, 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 0x00000267312F48E0, 16 bytes long.
 Data: <X .1g           > 58 07 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000267312F17B0, 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 0x00000267312F53D0, 16 bytes long.
 Data: <0 .1g           > 30 07 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000267312F5560, 16 bytes long.
 Data: <  .1g           > 08 07 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000267312F52E0, 16 bytes long.
 Data: <&#224; .1g           > E0 06 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000267312F47A0, 16 bytes long.
 Data: <&#184; .1g           > B8 06 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000267312F4930, 16 bytes long.
 Data: <  .1g           > 90 06 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000267312F4DE0, 16 bytes long.
 Data: <h .1g           > 68 06 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000267312F0D90, 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 0x00000267312F5290, 16 bytes long.
 Data: <@ .1g           > 40 06 2E 31 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000267312E0640, 320 bytes long.
 Data: < R/1g     /1g   > 90 52 2F 31 67 02 00 00 90 0D 2F 31 67 02 00 00 
{275} normal block at 0x00000267312F5470, 16 bytes long.
 Data: < X/1g           > 10 58 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000267312F4D90, 16 bytes long.
 Data: <&#232;W/1g           > E8 57 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000267312F0D30, 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 0x00000267312F4BB0, 16 bytes long.
 Data: <&#192;W/1g           > C0 57 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000267312F0E50, 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 0x00000267312F4C00, 16 bytes long.
 Data: < W/1g           > 08 57 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000267312F4AC0, 16 bytes long.
 Data: <&#224;V/1g           > E0 56 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000267312F4A70, 16 bytes long.
 Data: <&#184;V/1g           > B8 56 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000267312F4D40, 16 bytes long.
 Data: < V/1g           > 90 56 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000267312F4B10, 16 bytes long.
 Data: <hV/1g           > 68 56 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000267312F4840, 16 bytes long.
 Data: <@V/1g           > 40 56 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000267312F4660, 16 bytes long.
 Data: < =/1g           > 10 3D 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000267312F3D10, 40 bytes long.
 Data: <`F/1g   PI 3g   > 60 46 2F 31 67 02 00 00 50 49 14 33 67 02 00 00 
{261} normal block at 0x00000267312F51A0, 16 bytes long.
 Data: < V/1g           > 20 56 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000267312F4CA0, 16 bytes long.
 Data: <&#248;U/1g           > F8 55 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000267312F1510, 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 0x00000267312F54C0, 16 bytes long.
 Data: <&#208;U/1g           > D0 55 2F 31 67 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000267312F55D0, 992 bytes long.
 Data: <&#192;T/1g     /1g   > C0 54 2F 31 67 02 00 00 10 15 2F 31 67 02 00 00 
{93} normal block at 0x00000267312F1390, 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 0x00000267312EDEE0, 16 bytes long.
 Data: <`&#238;-1g           > 60 EE 2D 31 67 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000267312DEE60, 40 bytes long.
 Data: <&#224;&#222;.1g     /1g   > E0 DE 2E 31 67 02 00 00 90 13 2F 31 67 02 00 00 
{70} normal block at 0x00000267312EDC60, 16 bytes long.
 Data: < &#234; &#250;&#247;           > 80 EA 13 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000267312ED530, 16 bytes long.
 Data: <@&#233; &#250;&#247;           > 40 E9 13 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000267312ED170, 16 bytes long.
 Data: <&#248;W &#250;&#247;           > F8 57 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000267312EDC10, 16 bytes long.
 Data: <&#216;W &#250;&#247;           > D8 57 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000267312ED120, 16 bytes long.
 Data: <P  &#250;&#247;           > 50 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000267312EDCB0, 16 bytes long.
 Data: <0  &#250;&#247;           > 30 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000267312ED490, 16 bytes long.
 Data: <&#224;  &#250;&#247;           > E0 02 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000267312EDD00, 16 bytes long.
 Data: <   &#250;&#247;           > 10 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000267312ED440, 16 bytes long.
 Data: <p  &#250;&#247;           > 70 04 10 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000267312ED3F0, 16 bytes long.
 Data: < &#192; &#250;&#247;           > 18 C0 0E FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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