Task 38642111

Name BACE_A27_A28_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND2029_1
Workunit 31585717
Created 4 May 2026, 20:45:44 UTC
Sent 4 May 2026, 20:45:49 UTC
Report deadline 9 May 2026, 20:45:49 UTC
Received 6 May 2026, 14:36:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 4 hours 6 min 25 sec
CPU time 4 hours 4 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.96 MB
Peak swap size 6.71 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:47:07 (19340): wrapper (7.9.26016): starting
16:47:07 (19340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
16:47:08 (19340): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:47:08 (19340): 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
20:52:41 (19340): C:/Windows/system32/cmd.exe exited; CPU time 14654.218750
20:52:41 (19340): 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: 245741417 bytes.
Dumping objects ->
{3835552} normal block at 0x000001B698336E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001B698336B10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001B698337130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001B698336FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001B698336B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001B699E88EB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001B699E9F030, 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) : {3835463} normal block at 0x000001B69832E420, 8 bytes long.
 Data: <  m &#182;   > 00 00 6D 98 B6 01 00 00 
{3834694} normal block at 0x000001B699E9F500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B69832DF20, 8 bytes long.
 Data: <&#240;&#230;&#233; &#182;   > F0 E6 E9 99 B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B698321580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B698322780, 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 0x000001B698335830, 16 bytes long.
 Data: <&#200;i3 &#182;           > C8 69 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B6983361E0, 16 bytes long.
 Data: <&#160;i3 &#182;           > A0 69 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B6983305B0, 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 0x000001B698335470, 16 bytes long.
 Data: <xi3 &#182;           > 78 69 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B698335330, 16 bytes long.
 Data: <Pi3 &#182;           > 50 69 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B698335CE0, 16 bytes long.
 Data: <(i3 &#182;           > 28 69 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B698335420, 16 bytes long.
 Data: < i3 &#182;           > 00 69 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B698336DB0, 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 0x000001B698335D80, 16 bytes long.
 Data: <  2 &#182;           > 88 0B 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B69832FAD0, 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 0x000001B698335BF0, 16 bytes long.
 Data: <` 2 &#182;           > 60 0B 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B6983358D0, 16 bytes long.
 Data: <8 2 &#182;           > 38 0B 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B698335380, 16 bytes long.
 Data: <  2 &#182;           > 10 0B 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B698335560, 16 bytes long.
 Data: <&#232; 2 &#182;           > E8 0A 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B6983353D0, 16 bytes long.
 Data: <&#192; 2 &#182;           > C0 0A 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B6983357E0, 16 bytes long.
 Data: <  2 &#182;           > 98 0A 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B6983304F0, 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 0x000001B698336190, 16 bytes long.
 Data: <p 2 &#182;           > 70 0A 32 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B698320A70, 320 bytes long.
 Data: < a3 &#182;   &#240; 3 &#182;   > 90 61 33 98 B6 01 00 00 F0 04 33 98 B6 01 00 00 
{274} normal block at 0x000001B698335C40, 16 bytes long.
 Data: <&#224;h3 &#182;           > E0 68 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B698335790, 16 bytes long.
 Data: <&#184;h3 &#182;           > B8 68 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B698330190, 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 0x000001B698335BA0, 16 bytes long.
 Data: < h3 &#182;           > 90 68 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B69832FD70, 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 0x000001B6983352E0, 16 bytes long.
 Data: <&#216;g3 &#182;           > D8 67 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B698335510, 16 bytes long.
 Data: <&#176;g3 &#182;           > B0 67 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B698335C90, 16 bytes long.
 Data: < g3 &#182;           > 88 67 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B698335B50, 16 bytes long.
 Data: <`g3 &#182;           > 60 67 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B698335B00, 16 bytes long.
 Data: <8g3 &#182;           > 38 67 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B698335970, 16 bytes long.
 Data: < g3 &#182;           > 10 67 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B698335740, 16 bytes long.
 Data: <&#176;&#214;1 &#182;           > B0 D6 31 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B69831D6B0, 40 bytes long.
 Data: <@W3 &#182;   &#176;&#142;&#232; &#182;   > 40 57 33 98 B6 01 00 00 B0 8E E8 99 B6 01 00 00 
{260} normal block at 0x000001B698335A10, 16 bytes long.
 Data: <&#240;f3 &#182;           > F0 66 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B698335FB0, 16 bytes long.
 Data: <&#200;f3 &#182;           > C8 66 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B698330670, 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 0x000001B698336140, 16 bytes long.
 Data: <&#160;f3 &#182;           > A0 66 33 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B6983366A0, 992 bytes long.
 Data: <@a3 &#182;   p 3 &#182;   > 40 61 33 98 B6 01 00 00 70 06 33 98 B6 01 00 00 
{92} normal block at 0x000001B6983303D0, 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 0x000001B69832DC50, 16 bytes long.
 Data: <&#192;&#202;1 &#182;           > C0 CA 31 98 B6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B69831CAC0, 40 bytes long.
 Data: <P&#220;2 &#182;   &#208; 3 &#182;   > 50 DC 32 98 B6 01 00 00 D0 03 33 98 B6 01 00 00 
{69} normal block at 0x000001B69832E560, 16 bytes long.
 Data: < &#234;U}&#247;           > 80 EA 55 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B69832DAC0, 16 bytes long.
 Data: <@&#233;U}&#247;           > 40 E9 55 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B69832D9D0, 16 bytes long.
 Data: <&#248;WR}&#247;           > F8 57 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B69832E3D0, 16 bytes long.
 Data: <&#216;WR}&#247;           > D8 57 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B69832DBB0, 16 bytes long.
 Data: <P R}&#247;           > 50 04 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B69832DA70, 16 bytes long.
 Data: <0 R}&#247;           > 30 04 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B69832DE80, 16 bytes long.
 Data: <&#224; R}&#247;           > E0 02 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B69832DE30, 16 bytes long.
 Data: <  R}&#247;           > 10 04 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B69832E380, 16 bytes long.
 Data: <p R}&#247;           > 70 04 52 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B69832D930, 16 bytes long.
 Data: < &#192;P}&#247;           > 18 C0 50 7D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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