Task 38607491

Name	BACE_A15_A06_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND4630_0
Workunit	31560974
Created	14 Apr 2026, 11:05:32 UTC
Sent	14 Apr 2026, 11:05:38 UTC
Report deadline	19 Apr 2026, 11:05:38 UTC
Received	14 Apr 2026, 21:05:23 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651233
Run time	9 hours 59 min 45 sec
CPU time	10 hours 5 min 4 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	2,990.01 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	611.63 MB
Peak swap size	6.64 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:07:23 (16572): wrapper (7.9.26016): starting
20:07:23 (16572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A06_0.pdb
QB_A15_A06_0.xml
QB_A15_A06.inpcrd
QB_A15_A06_input.yaml
QB_A15_A06.pdb
QB_A15_A06.prmtop
QB_A15_A06_sys.xml
run.bat
run.sh
20:07:24 (16572): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:07:24 (16572): 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
06:04:45 (16572): C:/Windows/system32/cmd.exe exited; CPU time 36304.109375
06:04:45 (16572): 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: 472821057 bytes.
Dumping objects ->
{3835288} normal block at 0x00000192FF2EC2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x00000192FF2EC960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000192FE7B4AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835255} normal block at 0x00000192FE7B4A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000192FE7B49F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835213} normal block at 0x00000192FF3347F0, 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) : {3835200} normal block at 0x00000192FE7AD980, 8 bytes long.
 Data: <  &#187;     > 00 00 BB FE 92 01 00 00 
{3834057} normal block at 0x00000192FE7AD890, 8 bytes long.
 Data: <p&#214;y     > 70 D6 79 FE 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000192FE7A0CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000192FE7A23C0, 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 0x00000192FE7B5D50, 16 bytes long.
 Data: < d{             > F8 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000192FE7B59E0, 16 bytes long.
 Data: <&#208;d{             > D0 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000192FE7B1460, 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 0x00000192FE7B57B0, 16 bytes long.
 Data: <&#168;d{             > A8 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000192FE7B5EE0, 16 bytes long.
 Data: < d{             > 80 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000192FE7B53F0, 16 bytes long.
 Data: <Xd{             > 58 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000192FE7B56C0, 16 bytes long.
 Data: <0d{             > 30 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192FE7B4600, 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 0x00000192FE7B5F30, 16 bytes long.
 Data: <&#168; z             > A8 06 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000192FE7B0920, 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 0x00000192FE7B5350, 16 bytes long.
 Data: <  z             > 80 06 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000192FE7B5B70, 16 bytes long.
 Data: <X z             > 58 06 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192FE7B5C60, 16 bytes long.
 Data: <0 z             > 30 06 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192FE7B5E90, 16 bytes long.
 Data: <  z             > 08 06 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192FE7B54E0, 16 bytes long.
 Data: <  z             > E0 05 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000192FE7B5E40, 16 bytes long.
 Data: <&#184; z             > B8 05 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192FE7B08C0, 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 0x00000192FE7B5990, 16 bytes long.
 Data: <  z             > 90 05 7A FE 92 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000192FE7A0590, 320 bytes long.
 Data: < Y{     &#192; {     > 90 59 7B FE 92 01 00 00 C0 08 7B FE 92 01 00 00 
{276} normal block at 0x00000192FE7B6020, 16 bytes long.
 Data: < d{             > 10 64 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000192FE7B6160, 16 bytes long.
 Data: < c{             > E8 63 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000192FE7B0DA0, 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 0x00000192FE7B5490, 16 bytes long.
 Data: <&#192;c{             > C0 63 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000192FE7B0800, 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 0x00000192FE7B5710, 16 bytes long.
 Data: < c{             > 08 63 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000192FE7B5DF0, 16 bytes long.
 Data: < b{             > E0 62 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192FE7B5940, 16 bytes long.
 Data: <&#184;b{             > B8 62 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000192FE7B5CB0, 16 bytes long.
 Data: < b{             > 90 62 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192FE7B6070, 16 bytes long.
 Data: <hb{             > 68 62 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192FE7B5DA0, 16 bytes long.
 Data: <@b{             > 40 62 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192FE7B5D00, 16 bytes long.
 Data: <PG{             > 50 47 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000192FE7B4750, 40 bytes long.
 Data: < ]{      G3     > 00 5D 7B FE 92 01 00 00 F0 47 33 FF 92 01 00 00 
{262} normal block at 0x00000192FE7B5800, 16 bytes long.
 Data: < b{             > 20 62 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000192FE7B5A80, 16 bytes long.
 Data: < a{             > F8 61 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192FE7B11C0, 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 0x00000192FE7B58A0, 16 bytes long.
 Data: <&#208;a{             > D0 61 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000192FE7B61D0, 992 bytes long.
 Data: < X{     &#192; {     > A0 58 7B FE 92 01 00 00 C0 11 7B FE 92 01 00 00 
{94} normal block at 0x00000192FE7B0740, 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 0x00000192FE7AD390, 16 bytes long.
 Data: < I{             > 10 49 7B FE 92 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000192FE7B4910, 40 bytes long.
 Data: < &#211;z     @ {     > 90 D3 7A FE 92 01 00 00 40 07 7B FE 92 01 00 00 
{69} normal block at 0x00000192FE7AD2F0, 16 bytes long.
 Data: <   y            > 80 EA A0 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000192FE7ADC50, 16 bytes long.
 Data: <@  y            > 40 E9 A0 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000192FE7AD1B0, 16 bytes long.
 Data: < W y            > F8 57 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000192FE7AD840, 16 bytes long.
 Data: <&#216;W y            > D8 57 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000192FE7ADE80, 16 bytes long.
 Data: <P  y            > 50 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000192FE7ACF80, 16 bytes long.
 Data: <0  y            > 30 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000192FE7AD7F0, 16 bytes long.
 Data: <   y            > E0 02 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192FE7AD200, 16 bytes long.
 Data: <   y            > 10 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192FE7AD020, 16 bytes long.
 Data: <p  y            > 70 04 9D 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000192FE7AD480, 16 bytes long.
 Data: < &#192; y            > 18 C0 9B 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>