Task 38622972

Name hif2a_2_A41_A38_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND7801_0
Workunit 31573656
Created 21 Apr 2026, 3:07:48 UTC
Sent 21 Apr 2026, 3:08:03 UTC
Report deadline 26 Apr 2026, 3:08:03 UTC
Received 21 Apr 2026, 5:17:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 6 min 4 sec
CPU time 2 hours 2 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.84 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:11:53 (51508): wrapper (7.9.26016): starting
20:11:53 (51508): 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
20:11:54 (51508): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:11:54 (51508): 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\1\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\1\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
22:17:16 (51508): C:/Windows/system32/cmd.exe exited; CPU time 7371.046875
22:17:16 (51508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 197228981 bytes.
Dumping objects ->
{3835628} normal block at 0x000001B3238EA730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001B321CB7640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001B321CB7410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001B321CB7950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001B321CB7560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001B3238F8110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001B323911640, 102 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) : {3835539} normal block at 0x000001B321CACED0, 8 bytes long.
 Data: <  &#254;!&#179;   > 00 00 FE 21 B3 01 00 00 
{3834728} normal block at 0x000001B323911430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001B321CAC930, 8 bytes long.
 Data: < &#235;&#216;!&#179;   > 80 EB D8 21 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B321CA39E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B321CA2820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001B321CB87D0, 16 bytes long.
 Data: <H &#203;!&#179;           > 48 8D CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B321CB7F10, 16 bytes long.
 Data: <  &#203;!&#179;           > 20 8D CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B321CB23D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001B321CB7C40, 16 bytes long.
 Data: <&#248;&#140;&#203;!&#179;           > F8 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B321CB7FB0, 16 bytes long.
 Data: <&#208;&#140;&#203;!&#179;           > D0 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B321CB8960, 16 bytes long.
 Data: <&#168;&#140;&#203;!&#179;           > A8 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B321CB8050, 16 bytes long.
 Data: < &#140;&#203;!&#179;           > 80 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B321CB76B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B321CB7EC0, 16 bytes long.
 Data: <h7&#202;!&#179;           > 68 37 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B321CB26D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B321CB8780, 16 bytes long.
 Data: <@7&#202;!&#179;           > 40 37 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B321CB7E20, 16 bytes long.
 Data: < 7&#202;!&#179;           > 18 37 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B321CB7E70, 16 bytes long.
 Data: <&#240;6&#202;!&#179;           > F0 36 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B321CB7CE0, 16 bytes long.
 Data: <&#200;6&#202;!&#179;           > C8 36 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B321CB7BF0, 16 bytes long.
 Data: <&#160;6&#202;!&#179;           > A0 36 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B321CB7B50, 16 bytes long.
 Data: <x6&#202;!&#179;           > 78 36 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B321CB24F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001B321CB8690, 16 bytes long.
 Data: <P6&#202;!&#179;           > 50 36 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B321CA3650, 320 bytes long.
 Data: < &#134;&#203;!&#179;   &#240;$&#203;!&#179;   > 90 86 CB 21 B3 01 00 00 F0 24 CB 21 B3 01 00 00 
{279} normal block at 0x000001B321CB8370, 16 bytes long.
 Data: <`&#140;&#203;!&#179;           > 60 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B321CB8870, 16 bytes long.
 Data: <8&#140;&#203;!&#179;           > 38 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B321CB1D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001B321CB7DD0, 16 bytes long.
 Data: < &#140;&#203;!&#179;           > 10 8C CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B321CB2370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001B321CB7D30, 16 bytes long.
 Data: <X&#139;&#203;!&#179;           > 58 8B CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B321CB85F0, 16 bytes long.
 Data: <0&#139;&#203;!&#179;           > 30 8B CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B321CB84B0, 16 bytes long.
 Data: < &#139;&#203;!&#179;           > 08 8B CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B321CB7D80, 16 bytes long.
 Data: <&#224;&#138;&#203;!&#179;           > E0 8A CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B321CB81E0, 16 bytes long.
 Data: <&#184;&#138;&#203;!&#179;           > B8 8A CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B321CB7B00, 16 bytes long.
 Data: < &#138;&#203;!&#179;           > 90 8A CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B321CB8500, 16 bytes long.
 Data: < x&#203;!&#179;           > 00 78 CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B321CB7800, 40 bytes long.
 Data: < &#133;&#203;!&#179;      #&#179;   > 00 85 CB 21 B3 01 00 00 10 81 8F 23 B3 01 00 00 
{265} normal block at 0x000001B321CB80A0, 16 bytes long.
 Data: <p&#138;&#203;!&#179;           > 70 8A CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B321CB8820, 16 bytes long.
 Data: <H&#138;&#203;!&#179;           > 48 8A CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B321CB2310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B321CB8190, 16 bytes long.
 Data: < &#138;&#203;!&#179;           > 20 8A CB 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B321CB8A20, 992 bytes long.
 Data: <  &#203;!&#179;    #&#203;!&#179;   > 90 81 CB 21 B3 01 00 00 10 23 CB 21 B3 01 00 00 
{97} normal block at 0x000001B321CB1D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B321CACC50, 16 bytes long.
 Data: <&#208; &#202;!&#179;           > D0 04 CA 21 B3 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B321CA04D0, 40 bytes long.
 Data: <P&#204;&#202;!&#179;   p &#203;!&#179;   > 50 CC CA 21 B3 01 00 00 70 1D CB 21 B3 01 00 00 
{74} normal block at 0x000001B321CACDE0, 16 bytes long.
 Data: < &#234; w&#246;           > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B321CAD740, 16 bytes long.
 Data: <@&#233; w&#246;           > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B321CAC890, 16 bytes long.
 Data: <&#248;W w&#246;           > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B321CACC00, 16 bytes long.
 Data: <&#216;W w&#246;           > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B321CAD380, 16 bytes long.
 Data: <P  w&#246;           > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B321CACE80, 16 bytes long.
 Data: <0  w&#246;           > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B321CAD1F0, 16 bytes long.
 Data: <&#224;  w&#246;           > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B321CACBB0, 16 bytes long.
 Data: <   w&#246;           > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B321CACAC0, 16 bytes long.
 Data: <p  w&#246;           > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B321CACB10, 16 bytes long.
 Data: < &#192; w&#246;           > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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