Task 38634791

Name BACE_A02_A07_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND7354_0
Workunit 31583268
Created 28 Apr 2026, 12:42:25 UTC
Sent 28 Apr 2026, 12:42:33 UTC
Report deadline 3 May 2026, 12:42:33 UTC
Received 29 Apr 2026, 9:51:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 3 hours 30 min 20 sec
CPU time 3 hours 30 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 565.79 MB
Peak swap size 9.87 GB
Peak disk usage 4.02 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
08:13:19 (2356): wrapper (7.9.26016): starting
08:13:19 (2356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A07_0.pdb
QB_A02_A07_0.xml
QB_A02_A07.inpcrd
QB_A02_A07_input.yaml
QB_A02_A07.pdb
QB_A02_A07.prmtop
QB_A02_A07_sys.xml
run.bat
run.sh
08:13:20 (2356): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:13:20 (2356): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
11:49:56 (2356): C:/Windows/system32/cmd.exe exited; CPU time 12620.109375
11:49:56 (2356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 221075421 bytes.
Dumping objects ->
{3835650} normal block at 0x000001C38953AB80, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000001C38953B050, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000001C3878A5430, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000001C3878A52E0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000001C3878A5270, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000001C3895261B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000001C38953A410, 195 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) : {3835561} normal block at 0x000001C38789B7B0, 8 bytes long.
 Data: <  &#132;&#135;&#195;   > 00 00 84 87 C3 01 00 00 
{3834735} normal block at 0x000001C389539E10, 195 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 0x000001C38789B710, 8 bytes long.
 Data: <&#224;QX&#137;&#195;   > E0 51 58 89 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C387891AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C387891EB0, 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 0x000001C3878A5F40, 16 bytes long.
 Data: <&#168;o&#138;&#135;&#195;           > A8 6F 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C3878A6BC0, 16 bytes long.
 Data: < o&#138;&#135;&#195;           > 80 6F 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C38789FED0, 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 0x000001C3878A67B0, 16 bytes long.
 Data: <Xo&#138;&#135;&#195;           > 58 6F 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C3878A6760, 16 bytes long.
 Data: <0o&#138;&#135;&#195;           > 30 6F 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C3878A6710, 16 bytes long.
 Data: < o&#138;&#135;&#195;           > 08 6F 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C3878A65D0, 16 bytes long.
 Data: <&#224;n&#138;&#135;&#195;           > E0 6E 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C3878A5580, 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 0x000001C3878A6580, 16 bytes long.
 Data: < &#242; &#135;&#195;           > 98 F2 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C38789FFF0, 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 0x000001C3878A6120, 16 bytes long.
 Data: <p&#242; &#135;&#195;           > 70 F2 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C3878A6670, 16 bytes long.
 Data: <H&#242; &#135;&#195;           > 48 F2 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3878A6490, 16 bytes long.
 Data: < &#242; &#135;&#195;           > 20 F2 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3878A6440, 16 bytes long.
 Data: <&#248;&#241; &#135;&#195;           > F8 F1 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C3878A66C0, 16 bytes long.
 Data: <&#208;&#241; &#135;&#195;           > D0 F1 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3878A63F0, 16 bytes long.
 Data: <&#168;&#241; &#135;&#195;           > A8 F1 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C3878A0770, 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 0x000001C3878A5E00, 16 bytes long.
 Data: < &#241; &#135;&#195;           > 80 F1 88 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C38788F180, 320 bytes long.
 Data: < ^&#138;&#135;&#195;   p &#138;&#135;&#195;   > 00 5E 8A 87 C3 01 00 00 70 07 8A 87 C3 01 00 00 
{274} normal block at 0x000001C3878A6C10, 16 bytes long.
 Data: <&#192;n&#138;&#135;&#195;           > C0 6E 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3878A6AD0, 16 bytes long.
 Data: < n&#138;&#135;&#195;           > 98 6E 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C3878A0650, 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 0x000001C3878A5FE0, 16 bytes long.
 Data: <pn&#138;&#135;&#195;           > 70 6E 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C38789FB70, 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 0x000001C3878A5CC0, 16 bytes long.
 Data: <&#184;m&#138;&#135;&#195;           > B8 6D 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C3878A62B0, 16 bytes long.
 Data: < m&#138;&#135;&#195;           > 90 6D 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3878A5DB0, 16 bytes long.
 Data: <hm&#138;&#135;&#195;           > 68 6D 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C3878A6A80, 16 bytes long.
 Data: <@m&#138;&#135;&#195;           > 40 6D 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3878A6530, 16 bytes long.
 Data: < m&#138;&#135;&#195;           > 18 6D 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C3878A5EF0, 16 bytes long.
 Data: <&#240;l&#138;&#135;&#195;           > F0 6C 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C3878A6260, 16 bytes long.
 Data: <&#192;S&#138;&#135;&#195;           > C0 53 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C3878A53C0, 40 bytes long.
 Data: <`b&#138;&#135;&#195;   &#176;aR&#137;&#195;   > 60 62 8A 87 C3 01 00 00 B0 61 52 89 C3 01 00 00 
{260} normal block at 0x000001C3878A6300, 16 bytes long.
 Data: <&#208;l&#138;&#135;&#195;           > D0 6C 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C3878A6350, 16 bytes long.
 Data: <&#168;l&#138;&#135;&#195;           > A8 6C 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C38789FB10, 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 0x000001C3878A63A0, 16 bytes long.
 Data: < l&#138;&#135;&#195;           > 80 6C 8A 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C3878A6C80, 992 bytes long.
 Data: <&#160;c&#138;&#135;&#195;    &#251;&#137;&#135;&#195;   > A0 63 8A 87 C3 01 00 00 10 FB 89 87 C3 01 00 00 
{92} normal block at 0x000001C38789FE70, 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 0x000001C38789B440, 16 bytes long.
 Data: <&#240; &#137;&#135;&#195;           > F0 01 89 87 C3 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C3878901F0, 40 bytes long.
 Data: <@&#180;&#137;&#135;&#195;   p&#254;&#137;&#135;&#195;   > 40 B4 89 87 C3 01 00 00 70 FE 89 87 C3 01 00 00 
{69} normal block at 0x000001C38789AE00, 16 bytes long.
 Data: < &#234;&#214;v&#246;           > 80 EA D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C38789AD10, 16 bytes long.
 Data: <@&#233;&#214;v&#246;           > 40 E9 D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C38789AFE0, 16 bytes long.
 Data: <&#248;W&#211;v&#246;           > F8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C38789B120, 16 bytes long.
 Data: <&#216;W&#211;v&#246;           > D8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C38789AC70, 16 bytes long.
 Data: <P &#211;v&#246;           > 50 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C38789AA90, 16 bytes long.
 Data: <0 &#211;v&#246;           > 30 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C38789B3F0, 16 bytes long.
 Data: <&#224; &#211;v&#246;           > E0 02 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C38789B940, 16 bytes long.
 Data: <  &#211;v&#246;           > 10 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C38789B670, 16 bytes long.
 Data: <p &#211;v&#246;           > 70 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C38789B170, 16 bytes long.
 Data: < &#192;&#209;v&#246;           > 18 C0 D1 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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