Task 38616122

Name hif2a_2_A11_A37_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND6692_2
Workunit 31567917
Created 17 Apr 2026, 18:32:22 UTC
Sent 17 Apr 2026, 18:32:26 UTC
Report deadline 22 Apr 2026, 18:32:26 UTC
Received 17 Apr 2026, 22:18:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640733
Run time 3 hours 36 min 24 sec
CPU time 3 hours 28 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,747.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.09 MB
Peak swap size 4.96 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:40:57 (3156): wrapper (7.9.26016): starting
03:40:57 (3156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
03:40:58 (3156): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:40:58 (3156): 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
07:16:40 (3156): C:/Windows/system32/cmd.exe exited; CPU time 12514.687500
07:16:40 (3156): 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: 207608613 bytes.
Dumping objects ->
{3836102} normal block at 0x000001F6CB3602C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836091} normal block at 0x000001F6CB360250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836080} normal block at 0x000001F6CB360090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836069} normal block at 0x000001F6CB360170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836058} normal block at 0x000001F6CB360F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836027} normal block at 0x000001F6CEC538F0, 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) : {3836014} normal block at 0x000001F6CB358900, 8 bytes long.
 Data: <   &#204;    > 00 00 E7 CC F6 01 00 00 
{3834077} normal block at 0x000001F6CB358A90, 8 bytes long.
 Data: <`&#220;3&#203;    > 60 DC 33 CB F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F6CB340F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F6CB342350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001F6CB35DCC0, 16 bytes long.
 Data: < &#206;5&#203;            > F8 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F6CB35D4F0, 16 bytes long.
 Data: <&#208;&#206;5&#203;            > D0 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F6CB355770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001F6CB35D540, 16 bytes long.
 Data: <&#168;&#206;5&#203;            > A8 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F6CB35D4A0, 16 bytes long.
 Data: < &#206;5&#203;            > 80 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F6CB35D9A0, 16 bytes long.
 Data: <X&#206;5&#203;            > 58 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F6CB35DDB0, 16 bytes long.
 Data: <0&#206;5&#203;            > 30 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F6CB357370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001F6CB35D450, 16 bytes long.
 Data: < p5&#203;            > 88 70 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F6CB3561F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001F6CB35D360, 16 bytes long.
 Data: <`p5&#203;            > 60 70 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6CB35D180, 16 bytes long.
 Data: <8p5&#203;            > 38 70 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6CB35D310, 16 bytes long.
 Data: < p5&#203;            > 10 70 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6CB35D400, 16 bytes long.
 Data: < o5&#203;            > E8 6F 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6CB35D1D0, 16 bytes long.
 Data: <&#192;o5&#203;            > C0 6F 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6CB35D3B0, 16 bytes long.
 Data: < o5&#203;            > 98 6F 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6CB356310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001F6CB35DA40, 16 bytes long.
 Data: <po5&#203;            > 70 6F 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F6CB356F70, 320 bytes long.
 Data: <@&#218;5&#203;     c5&#203;    > 40 DA 35 CB F6 01 00 00 10 63 35 CB F6 01 00 00 
{281} normal block at 0x000001F6CB35DF90, 16 bytes long.
 Data: < &#206;5&#203;            > 10 CE 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F6CB35DEA0, 16 bytes long.
 Data: < &#205;5&#203;            > E8 CD 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6CB3560D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001F6CB35D770, 16 bytes long.
 Data: <&#192;&#205;5&#203;            > C0 CD 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6CB355C50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001F6CB35DC20, 16 bytes long.
 Data: < &#205;5&#203;            > 08 CD 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6CB35DB30, 16 bytes long.
 Data: < &#204;5&#203;            > E0 CC 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6CB3580E0, 16 bytes long.
 Data: <&#184;&#204;5&#203;            > B8 CC 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6CB358090, 16 bytes long.
 Data: < &#204;5&#203;            > 90 CC 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6CB357FA0, 16 bytes long.
 Data: <h&#204;5&#203;            > 68 CC 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6CB357F50, 16 bytes long.
 Data: <@&#204;5&#203;            > 40 CC 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6CB358B30, 16 bytes long.
 Data: < v5&#203;            > 10 76 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6CB357610, 40 bytes long.
 Data: <0 5&#203;     8&#197;&#206;    > 30 8B 35 CB F6 01 00 00 F0 38 C5 CE F6 01 00 00 
{267} normal block at 0x000001F6CB3584A0, 16 bytes long.
 Data: < &#204;5&#203;            > 20 CC 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6CB357EB0, 16 bytes long.
 Data: < &#203;5&#203;            > F8 CB 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F6CB355A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001F6CB358AE0, 16 bytes long.
 Data: <&#208;&#203;5&#203;            > D0 CB 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F6CB35CBD0, 992 bytes long.
 Data: <  5&#203;    pZ5&#203;    > E0 8A 35 CB F6 01 00 00 70 5A 35 CB F6 01 00 00 
{99} normal block at 0x000001F6CB3558F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001F6CB3588B0, 16 bytes long.
 Data: < u5&#203;            > A0 75 35 CB F6 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001F6CB3575A0, 40 bytes long.
 Data: <&#176; 5&#203;     X5&#203;    > B0 88 35 CB F6 01 00 00 F0 58 35 CB F6 01 00 00 
{74} normal block at 0x000001F6CB358630, 16 bytes long.
 Data: <   &#194;            > 80 EA 1D C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F6CB358270, 16 bytes long.
 Data: <@  &#194;            > 40 E9 1D C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F6CB358360, 16 bytes long.
 Data: < W &#194;            > F8 57 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F6CB357FF0, 16 bytes long.
 Data: <&#216;W &#194;            > D8 57 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F6CB358590, 16 bytes long.
 Data: <P  &#194;            > 50 04 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F6CB357E10, 16 bytes long.
 Data: <0  &#194;            > 30 04 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F6CB357DC0, 16 bytes long.
 Data: <   &#194;            > E0 02 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F6CB358220, 16 bytes long.
 Data: <   &#194;            > 10 04 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F6CB358860, 16 bytes long.
 Data: <p  &#194;            > 70 04 1A C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F6CB358C20, 16 bytes long.
 Data: < &#192; &#194;            > 18 C0 18 C2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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