Task 38602742

Name BACE_A30_A08_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND0414_1
Workunit 31556991
Created 10 Apr 2026, 6:20:45 UTC
Sent 10 Apr 2026, 6:20:52 UTC
Report deadline 15 Apr 2026, 6:20:52 UTC
Received 10 Apr 2026, 9:05:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 44 min 32 sec
CPU time 2 hours 45 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.80 MB
Peak swap size 12.88 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:21:31 (17628): wrapper (7.9.26016): starting
08:21:31 (17628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A08_0.pdb
QB_A30_A08_0.xml
QB_A30_A08.inpcrd
QB_A30_A08_input.yaml
QB_A30_A08.pdb
QB_A30_A08.prmtop
QB_A30_A08_sys.xml
run.bat
run.sh
08:21:32 (17628): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:21:32 (17628): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:05:01 (17628): C:/Windows/system32/cmd.exe exited; CPU time 9900.328125
11:05:01 (17628): 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: 153330873 bytes.
Dumping objects ->
{3835236} normal block at 0x0000012F1F07E7B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000012F1F07DE80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000012F1F07DA90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000012F1D326680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000012F1D326920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000012F1F0C9A00, 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) : {3835148} normal block at 0x0000012F1D31E420, 8 bytes long.
 Data: <    /   > 00 00 88 1D 2F 01 00 00 
{3833961} normal block at 0x0000012F1D31E830, 8 bytes long.
 Data: < T  /   > 90 54 15 1F 2F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000012F1D3117F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012F1D311CA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000012F1D327500, 16 bytes long.
 Data: <&#216;~2 /           > D8 7E 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012F1D327460, 16 bytes long.
 Data: <&#176;~2 /           > B0 7E 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012F1D3213A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000012F1D3272D0, 16 bytes long.
 Data: < ~2 /           > 88 7E 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012F1D327730, 16 bytes long.
 Data: <`~2 /           > 60 7E 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012F1D326F10, 16 bytes long.
 Data: <8~2 /           > 38 7E 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012F1D327050, 16 bytes long.
 Data: < ~2 /           > 10 7E 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012F1D326760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000012F1D327280, 16 bytes long.
 Data: <H&#245;0 /           > 48 F5 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012F1D321100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000012F1D327230, 16 bytes long.
 Data: < &#245;0 /           > 20 F5 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012F1D326BF0, 16 bytes long.
 Data: <&#248;&#244;0 /           > F8 F4 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012F1D326EC0, 16 bytes long.
 Data: <&#208;&#244;0 /           > D0 F4 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012F1D327410, 16 bytes long.
 Data: <&#168;&#244;0 /           > A8 F4 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012F1D327820, 16 bytes long.
 Data: < &#244;0 /           > 80 F4 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012F1D3273C0, 16 bytes long.
 Data: <X&#244;0 /           > 58 F4 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012F1D320920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000012F1D327AF0, 16 bytes long.
 Data: <0&#244;0 /           > 30 F4 30 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012F1D30F430, 320 bytes long.
 Data: <&#240;z2 /    	2 /   > F0 7A 32 1D 2F 01 00 00 20 09 32 1D 2F 01 00 00 
{276} normal block at 0x0000012F1D3275F0, 16 bytes long.
 Data: <&#240;}2 /           > F0 7D 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012F1D326E20, 16 bytes long.
 Data: <&#200;}2 /           > C8 7D 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012F1D320E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000012F1D3276E0, 16 bytes long.
 Data: <&#160;}2 /           > A0 7D 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012F1D320DA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000012F1D3271E0, 16 bytes long.
 Data: <&#232;|2 /           > E8 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012F1D327370, 16 bytes long.
 Data: <&#192;|2 /           > C0 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012F1D327000, 16 bytes long.
 Data: < |2 /           > 98 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012F1D327190, 16 bytes long.
 Data: <p|2 /           > 70 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012F1D327140, 16 bytes long.
 Data: <H|2 /           > 48 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012F1D3275A0, 16 bytes long.
 Data: < |2 /           > 20 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012F1D327A00, 16 bytes long.
 Data: <&#224;j2 /           > E0 6A 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012F1D326AE0, 40 bytes long.
 Data: < z2 /    &#154;  /   > 00 7A 32 1D 2F 01 00 00 00 9A 0C 1F 2F 01 00 00 
{262} normal block at 0x0000012F1D327AA0, 16 bytes long.
 Data: < |2 /           > 00 7C 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012F1D3270F0, 16 bytes long.
 Data: <&#216;{2 /           > D8 7B 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012F1D320FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000012F1D3279B0, 16 bytes long.
 Data: <&#176;{2 /           > B0 7B 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012F1D327BB0, 992 bytes long.
 Data: <&#176;y2 /   &#224; 2 /   > B0 79 32 1D 2F 01 00 00 E0 0F 32 1D 2F 01 00 00 
{94} normal block at 0x0000012F1D320EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000012F1D31E470, 16 bytes long.
 Data: <&#160;e2 /           > A0 65 32 1D 2F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000012F1D3265A0, 40 bytes long.
 Data: <p&#228;1 /   &#192; 2 /   > 70 E4 31 1D 2F 01 00 00 C0 0E 32 1D 2F 01 00 00 
{71} normal block at 0x0000012F1D31E6A0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012F1D31E560, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012F1D31E650, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012F1D31E330, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012F1D31F280, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012F1D31E510, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012F1D31F230, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012F1D31F190, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012F1D31E4C0, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012F1D31E600, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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