Task 38617437

Name hif2a_2_A27_A12_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND9616_0
Workunit 31569103
Created 18 Apr 2026, 4:21:56 UTC
Sent 18 Apr 2026, 4:21:58 UTC
Report deadline 23 Apr 2026, 4:21:58 UTC
Received 18 Apr 2026, 7:19:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 2 hours 23 min 19 sec
CPU time 2 hours 21 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.50 MB
Peak swap size 6.50 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:56:04 (12236): wrapper (7.9.26016): starting
23:56:04 (12236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
23:56:05 (12236): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:56:05 (12236): 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
02:18:40 (12236): C:/Windows/system32/cmd.exe exited; CPU time 8481.359375
02:18:40 (12236): 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: 165711079 bytes.
Dumping objects ->
{3835570} normal block at 0x0000016C8DC5A790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000016C8DC5A100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000016C8DC5A9C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000016C8DC5A720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000016C8DC5AB80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000016C8F9772B0, 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) : {3835482} normal block at 0x0000016C8DC2BF20, 8 bytes long.
 Data: <  &#192; l   > 00 00 C0 8D 6C 01 00 00 
{3833973} normal block at 0x0000016C8DC2B570, 8 bytes long.
 Data: <P&#227;&#193; l   > 50 E3 C1 8D 6C 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000016C8DC215C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000016C8DC22F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000016C8DC372E0, 16 bytes long.
 Data: <&#216;z&#195; l           > D8 7A C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016C8DC37100, 16 bytes long.
 Data: <&#176;z&#195; l           > B0 7A C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016C8DC30680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000016C8DC369D0, 16 bytes long.
 Data: < z&#195; l           > 88 7A C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016C8DC37560, 16 bytes long.
 Data: <`z&#195; l           > 60 7A C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016C8DC373D0, 16 bytes long.
 Data: <8z&#195; l           > 38 7A C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016C8DC36BB0, 16 bytes long.
 Data: < z&#195; l           > 10 7A C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016C8DC33450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000016C8DC36E30, 16 bytes long.
 Data: <&#168;1&#194; l           > A8 31 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016C8DC311C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000016C8DC37150, 16 bytes long.
 Data: < 1&#194; l           > 80 31 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016C8DC36FC0, 16 bytes long.
 Data: <X1&#194; l           > 58 31 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016C8DC36840, 16 bytes long.
 Data: <01&#194; l           > 30 31 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016C8DC37290, 16 bytes long.
 Data: < 1&#194; l           > 08 31 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016C8DC36F70, 16 bytes long.
 Data: <&#224;0&#194; l           > E0 30 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016C8DC36CA0, 16 bytes long.
 Data: <&#184;0&#194; l           > B8 30 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016C8DC30B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000016C8DC37740, 16 bytes long.
 Data: < 0&#194; l           > 90 30 C2 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016C8DC23090, 320 bytes long.
 Data: <@w&#195; l     &#195; l   > 40 77 C3 8D 6C 01 00 00 00 0B C3 8D 6C 01 00 00 
{282} normal block at 0x0000016C8DC37510, 16 bytes long.
 Data: <&#240;y&#195; l           > F0 79 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016C8DC37240, 16 bytes long.
 Data: <&#200;y&#195; l           > C8 79 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016C8DC30AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000016C8DC36F20, 16 bytes long.
 Data: <&#160;y&#195; l           > A0 79 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016C8DC305C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000016C8DC371F0, 16 bytes long.
 Data: <&#232;x&#195; l           > E8 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016C8DC36E80, 16 bytes long.
 Data: <&#192;x&#195; l           > C0 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016C8DC36B10, 16 bytes long.
 Data: < x&#195; l           > 98 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016C8DC371A0, 16 bytes long.
 Data: <px&#195; l           > 70 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016C8DC36DE0, 16 bytes long.
 Data: <Hx&#195; l           > 48 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016C8DC37060, 16 bytes long.
 Data: < x&#195; l           > 20 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016C8DC370B0, 16 bytes long.
 Data: <&#160;5&#195; l           > A0 35 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016C8DC335A0, 40 bytes long.
 Data: <&#176;p&#195; l   &#176;r&#151; l   > B0 70 C3 8D 6C 01 00 00 B0 72 97 8F 6C 01 00 00 
{268} normal block at 0x0000016C8DC36AC0, 16 bytes long.
 Data: < x&#195; l           > 00 78 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016C8DC37470, 16 bytes long.
 Data: <&#216;w&#195; l           > D8 77 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016C8DC307A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000016C8DC36D90, 16 bytes long.
 Data: <&#176;w&#195; l           > B0 77 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016C8DC377B0, 992 bytes long.
 Data: < m&#195; l   &#160; &#195; l   > 90 6D C3 8D 6C 01 00 00 A0 07 C3 8D 6C 01 00 00 
{100} normal block at 0x0000016C8DC30980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000016C8DC2B660, 16 bytes long.
 Data: <&#224;3&#195; l           > E0 33 C3 8D 6C 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000016C8DC333E0, 40 bytes long.
 Data: <`&#182;&#194; l    	&#195; l   > 60 B6 C2 8D 6C 01 00 00 80 09 C3 8D 6C 01 00 00 
{77} normal block at 0x0000016C8DC2B2A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000016C8DC2B4D0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000016C8DC2B840, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000016C8DC2B200, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000016C8DC2B480, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016C8DC2B6B0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016C8DC2B980, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016C8DC2B930, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016C8DC2B5C0, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016C8DC2B2F0, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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