Task 38629622

Name MCL1_RE_A15_A04_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND8332_1
Workunit 31579053
Created 25 Apr 2026, 5:56:49 UTC
Sent 25 Apr 2026, 5:57:00 UTC
Report deadline 30 Apr 2026, 5:57:00 UTC
Received 25 Apr 2026, 8:18:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652232
Run time 2 hours 18 min 30 sec
CPU time 2 hours 8 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,153.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.02 MB
Peak swap size 8.06 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:00:40 (3680): wrapper (7.9.26016): starting
08:00:40 (3680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A04_0.pdb
QB_A15_A04_0.xml
QB_A15_A04.inpcrd
QB_A15_A04_input.yaml
QB_A15_A04.pdb
QB_A15_A04.prmtop
QB_A15_A04_sys.xml
run.bat
run.sh
08:00:42 (3680): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:00:42 (3680): 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\2\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\2\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
10:18:10 (3680): C:/Windows/system32/cmd.exe exited; CPU time 7734.468750
10:18:10 (3680): 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: 165954987 bytes.
Dumping objects ->
{3835247} normal block at 0x00000290F89FB390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000290F89FAC90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000290F89D52E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x00000290F89D5430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000290F89D4FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x00000290FA754C90, 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) : {3835159} normal block at 0x00000290F89CD5A0, 8 bytes long.
 Data: <  &#150;&#248;    > 00 00 96 F8 90 02 00 00 
{3833963} normal block at 0x00000290F89CDD70, 8 bytes long.
 Data: <&#224;&#217;&#155;&#248;    > E0 D9 9B F8 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000290F89C1910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000290F89C2190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000290F89D6850, 16 bytes long.
 Data: <xm &#248;            > 78 6D 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000290F89D6710, 16 bytes long.
 Data: <Pm &#248;            > 50 6D 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000290F89D0180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000290F89D6300, 16 bytes long.
 Data: <(m &#248;            > 28 6D 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000290F89D5B30, 16 bytes long.
 Data: < m &#248;            > 00 6D 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000290F89D62B0, 16 bytes long.
 Data: <&#216;l &#248;            > D8 6C 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000290F89D6080, 16 bytes long.
 Data: <&#176;l &#248;            > B0 6C 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000290F89D5270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000290F89D6800, 16 bytes long.
 Data: <8&#245;&#155;&#248;            > 38 F5 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000290F89CFE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000290F89D6490, 16 bytes long.
 Data: < &#245;&#155;&#248;            > 10 F5 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000290F89D5FE0, 16 bytes long.
 Data: <&#232;&#244;&#155;&#248;            > E8 F4 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000290F89D5AE0, 16 bytes long.
 Data: <&#192;&#244;&#155;&#248;            > C0 F4 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000290F89D5CC0, 16 bytes long.
 Data: < &#244;&#155;&#248;            > 98 F4 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000290F89D6210, 16 bytes long.
 Data: <p&#244;&#155;&#248;            > 70 F4 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000290F89D5D60, 16 bytes long.
 Data: <H&#244;&#155;&#248;            > 48 F4 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000290F89CFAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000290F89D6580, 16 bytes long.
 Data: < &#244;&#155;&#248;            > 20 F4 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000290F89BF420, 320 bytes long.
 Data: < e &#248;    &#192;&#250;&#156;&#248;    > 80 65 9D F8 90 02 00 00 C0 FA 9C F8 90 02 00 00 
{277} normal block at 0x00000290F89D6620, 16 bytes long.
 Data: < l &#248;            > 90 6C 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000290F89D61C0, 16 bytes long.
 Data: <hl &#248;            > 68 6C 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000290F89CFB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000290F89D6030, 16 bytes long.
 Data: <@l &#248;            > 40 6C 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000290F89D0120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000290F89D5A90, 16 bytes long.
 Data: < k &#248;            > 88 6B 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000290F89D6170, 16 bytes long.
 Data: <`k &#248;            > 60 6B 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000290F89D5EA0, 16 bytes long.
 Data: <8k &#248;            > 38 6B 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000290F89D63F0, 16 bytes long.
 Data: < k &#248;            > 10 6B 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000290F89D6260, 16 bytes long.
 Data: <&#232;j &#248;            > E8 6A 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000290F89D63A0, 16 bytes long.
 Data: <&#192;j &#248;            > C0 6A 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000290F89D5C70, 16 bytes long.
 Data: < U &#248;            > 10 55 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000290F89D5510, 40 bytes long.
 Data: <p\ &#248;     Lu&#250;    > 70 5C 9D F8 90 02 00 00 90 4C 75 FA 90 02 00 00 
{263} normal block at 0x00000290F89D5D10, 16 bytes long.
 Data: <&#160;j &#248;            > A0 6A 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000290F89D64E0, 16 bytes long.
 Data: <xj &#248;            > 78 6A 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000290F89D0540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000290F89D5F40, 16 bytes long.
 Data: <Pj &#248;            > 50 6A 9D F8 90 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000290F89D6A50, 992 bytes long.
 Data: <@_ &#248;    @  &#248;    > 40 5F 9D F8 90 02 00 00 40 05 9D F8 90 02 00 00 
{95} normal block at 0x00000290F89D01E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000290F89CDB40, 16 bytes long.
 Data: <`&#231;&#155;&#248;            > 60 E7 9B F8 90 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000290F89BE760, 40 bytes long.
 Data: <@&#219;&#156;&#248;    &#224;  &#248;    > 40 DB 9C F8 90 02 00 00 E0 01 9D F8 90 02 00 00 
{72} normal block at 0x00000290F89CDBE0, 16 bytes long.
 Data: < &#234;&#164; &#246;           > 80 EA A4 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000290F89CDCD0, 16 bytes long.
 Data: <@&#233;&#164; &#246;           > 40 E9 A4 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000290F89CD780, 16 bytes long.
 Data: <&#248;W&#161; &#246;           > F8 57 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000290F89CD460, 16 bytes long.
 Data: <&#216;W&#161; &#246;           > D8 57 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000290F89CDA50, 16 bytes long.
 Data: <P &#161; &#246;           > 50 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000290F89CDA00, 16 bytes long.
 Data: <0 &#161; &#246;           > 30 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000290F89CD9B0, 16 bytes long.
 Data: <&#224; &#161; &#246;           > E0 02 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000290F89CE130, 16 bytes long.
 Data: <  &#161; &#246;           > 10 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000290F89CD6E0, 16 bytes long.
 Data: <p &#161; &#246;           > 70 04 A1 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000290F89CD410, 16 bytes long.
 Data: < &#192;&#159; &#246;           > 18 C0 9F 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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