Task 38614821

Name hif2a_2_A28_A06_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND0321_0
Workunit 31567178
Created 17 Apr 2026, 13:44:44 UTC
Sent 17 Apr 2026, 13:50:17 UTC
Report deadline 22 Apr 2026, 13:50:17 UTC
Received 17 Apr 2026, 18:42:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 4 hours 34 min 44 sec
CPU time 4 hours 0 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.90 MB
Peak swap size 9.54 GB
Peak disk usage 4.27 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
09:51:33 (71188): wrapper (7.9.26016): starting
09:51:33 (71188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
09:51:34 (71188): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:51:34 (71188): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835410} normal block at 0x000001ADA8A1D330, 8 bytes long.
 Data: <  G     > 00 00 47 AA AD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001ADA8A0D5A0, 1080 bytes long.
 Data: < ?              > 8C 3F 01 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ADA8A10E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:21:57 (77948): wrapper (7.9.26016): starting
12:21:57 (77948): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:42:06 (77948): C:/Windows/system32/cmd.exe exited; CPU time 7506.531250
14:42:06 (77948): 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: 196229770 bytes.
Dumping objects ->
{3850181} normal block at 0x000001FEE26C49C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850170} normal block at 0x000001FEE26C48E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850159} normal block at 0x000001FEE26C4870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850148} normal block at 0x000001FEE26C4950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850137} normal block at 0x000001FEE26C4800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850106} normal block at 0x000001FEE43E6270, 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) : {3850093} normal block at 0x000001FEE26BD9D0, 8 bytes long.
 Data: <  &#194;&#226;&#254;   > 00 00 C2 E2 FE 01 00 00 
{3848640} normal block at 0x000001FEE26BD3E0, 8 bytes long.
 Data: <&#160;&#213;j&#226;&#254;   > A0 D5 6A E2 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FEE26B1270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FEE26B1E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FEE26C62A0, 16 bytes long.
 Data: < fl&#226;&#254;           > 88 66 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FEE26C5DA0, 16 bytes long.
 Data: <`fl&#226;&#254;           > 60 66 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEE26C1050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FEE26C5440, 16 bytes long.
 Data: <8fl&#226;&#254;           > 38 66 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEE26C5530, 16 bytes long.
 Data: < fl&#226;&#254;           > 10 66 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEE26C5CB0, 16 bytes long.
 Data: <&#232;el&#226;&#254;           > E8 65 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FEE26C5490, 16 bytes long.
 Data: <&#192;el&#226;&#254;           > C0 65 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEE26C4AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FEE26C6020, 16 bytes long.
 Data: <&#248; k&#226;&#254;           > F8 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FEE26C0A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FEE26C59E0, 16 bytes long.
 Data: <&#208; k&#226;&#254;           > D0 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEE26C5E90, 16 bytes long.
 Data: <&#168; k&#226;&#254;           > A8 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEE26C5940, 16 bytes long.
 Data: <  k&#226;&#254;           > 80 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FEE26C5A80, 16 bytes long.
 Data: <X k&#226;&#254;           > 58 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEE26C58F0, 16 bytes long.
 Data: <0 k&#226;&#254;           > 30 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEE26C55D0, 16 bytes long.
 Data: <  k&#226;&#254;           > 08 05 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEE26C1230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FEE26C5800, 16 bytes long.
 Data: <&#224; k&#226;&#254;           > E0 04 6B E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEE26B04E0, 320 bytes long.
 Data: < Xl&#226;&#254;   0 l&#226;&#254;   > 00 58 6C E2 FE 01 00 00 30 12 6C E2 FE 01 00 00 
{274} normal block at 0x000001FEE26C5BC0, 16 bytes long.
 Data: <&#160;el&#226;&#254;           > A0 65 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FEE26C5C10, 16 bytes long.
 Data: <xel&#226;&#254;           > 78 65 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEE26C1650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FEE26C6200, 16 bytes long.
 Data: <Pel&#226;&#254;           > 50 65 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEE26C0E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FEE26C57B0, 16 bytes long.
 Data: < dl&#226;&#254;           > 98 64 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FEE26C5EE0, 16 bytes long.
 Data: <pdl&#226;&#254;           > 70 64 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEE26C5990, 16 bytes long.
 Data: <Hdl&#226;&#254;           > 48 64 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FEE26C5E40, 16 bytes long.
 Data: < dl&#226;&#254;           > 20 64 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEE26C5850, 16 bytes long.
 Data: <&#248;cl&#226;&#254;           > F8 63 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEE26C61B0, 16 bytes long.
 Data: <&#208;cl&#226;&#254;           > D0 63 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FEE26C5FD0, 16 bytes long.
 Data: < Nl&#226;&#254;           > 20 4E 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEE26C4E20, 40 bytes long.
 Data: <&#208;_l&#226;&#254;   pb>&#228;&#254;   > D0 5F 6C E2 FE 01 00 00 70 62 3E E4 FE 01 00 00 
{260} normal block at 0x000001FEE26C5A30, 16 bytes long.
 Data: <&#176;cl&#226;&#254;           > B0 63 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FEE26C5F80, 16 bytes long.
 Data: < cl&#226;&#254;           > 88 63 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEE26C1110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FEE26C58A0, 16 bytes long.
 Data: <`cl&#226;&#254;           > 60 63 6C E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FEE26C6360, 992 bytes long.
 Data: <&#160;Xl&#226;&#254;     l&#226;&#254;   > A0 58 6C E2 FE 01 00 00 10 11 6C E2 FE 01 00 00 
{92} normal block at 0x000001FEE26C0E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FEE26BDC00, 16 bytes long.
 Data: <&#240;&#222;j&#226;&#254;           > F0 DE 6A E2 FE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FEE26ADEF0, 40 bytes long.
 Data: < &#220;k&#226;&#254;   p l&#226;&#254;   > 00 DC 6B E2 FE 01 00 00 70 0E 6C E2 FE 01 00 00 
{69} normal block at 0x000001FEE26BD840, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FEE26BD1B0, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FEE26BDB10, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FEE26BD660, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEE26BD8E0, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEE26BD390, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEE26BD340, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEE26BCFD0, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FEE26BD610, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FEE26BDD40, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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