Task 38600335

Name MCL1_A24_A29_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND1439_1
Workunit 31555050
Created 9 Apr 2026, 2:30:51 UTC
Sent 9 Apr 2026, 2:31:09 UTC
Report deadline 14 Apr 2026, 2:31:09 UTC
Received 11 Apr 2026, 4:04:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641422
Run time 4 hours 15 min 15 sec
CPU time 3 hours 56 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,176.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.85 MB
Peak swap size 5.00 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:49:03 (28132): wrapper (7.9.26016): starting
19:49:03 (28132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
19:49:04 (28132): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:49:04 (28132): 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\1\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\1\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
00:03:02 (28132): C:/Windows/system32/cmd.exe exited; CPU time 14189.187500
00:03:02 (28132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 271020595 bytes.
Dumping objects ->
{3835393} normal block at 0x000001A38690ACA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000001A3868E4EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835371} normal block at 0x000001A3868E51B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835360} normal block at 0x000001A3868E5140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x000001A3868E4E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835318} normal block at 0x000001A3885D6100, 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) : {3835305} normal block at 0x000001A3868DDC20, 8 bytes long.
 Data: <  &#210;&#134;&#163;   > 00 00 D2 86 A3 01 00 00 
{3833965} normal block at 0x000001A3868DDCC0, 8 bytes long.
 Data: <P&#216;&#140;&#134;&#163;   > 50 D8 8C 86 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A3868D1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A3868D1DC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001A3868E62D0, 16 bytes long.
 Data: <Hh&#142;&#134;&#163;           > 48 68 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A3868E6230, 16 bytes long.
 Data: < h&#142;&#134;&#163;           > 20 68 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A3868E0E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001A3868E5650, 16 bytes long.
 Data: <&#248;g&#142;&#134;&#163;           > F8 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A3868E6280, 16 bytes long.
 Data: <&#208;g&#142;&#134;&#163;           > D0 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A3868E6190, 16 bytes long.
 Data: <&#168;g&#142;&#134;&#163;           > A8 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A3868E6050, 16 bytes long.
 Data: < g&#142;&#134;&#163;           > 80 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A3868E5290, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001A3868E61E0, 16 bytes long.
 Data: <&#168;&#243;&#140;&#134;&#163;           > A8 F3 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A3868E1A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001A3868E6410, 16 bytes long.
 Data: < &#243;&#140;&#134;&#163;           > 80 F3 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A3868E5600, 16 bytes long.
 Data: <X&#243;&#140;&#134;&#163;           > 58 F3 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A3868E6000, 16 bytes long.
 Data: <0&#243;&#140;&#134;&#163;           > 30 F3 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A3868E5FB0, 16 bytes long.
 Data: < &#243;&#140;&#134;&#163;           > 08 F3 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A3868E5AB0, 16 bytes long.
 Data: <&#224;&#242;&#140;&#134;&#163;           > E0 F2 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A3868E55B0, 16 bytes long.
 Data: <&#184;&#242;&#140;&#134;&#163;           > B8 F2 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A3868E1580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001A3868E5A10, 16 bytes long.
 Data: < &#242;&#140;&#134;&#163;           > 90 F2 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A3868CF290, 320 bytes long.
 Data: < Z&#142;&#134;&#163;     &#142;&#134;&#163;   > 10 5A 8E 86 A3 01 00 00 80 15 8E 86 A3 01 00 00 
{278} normal block at 0x000001A3868E6140, 16 bytes long.
 Data: <`g&#142;&#134;&#163;           > 60 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A3868E5740, 16 bytes long.
 Data: <8g&#142;&#134;&#163;           > 38 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A3868E16A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001A3868E56F0, 16 bytes long.
 Data: < g&#142;&#134;&#163;           > 10 67 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A3868E14C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001A3868E5D80, 16 bytes long.
 Data: <Xf&#142;&#134;&#163;           > 58 66 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A3868E5790, 16 bytes long.
 Data: <0f&#142;&#134;&#163;           > 30 66 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A3868E6370, 16 bytes long.
 Data: < f&#142;&#134;&#163;           > 08 66 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A3868E5CE0, 16 bytes long.
 Data: <&#224;e&#142;&#134;&#163;           > E0 65 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A3868E5BA0, 16 bytes long.
 Data: <&#184;e&#142;&#134;&#163;           > B8 65 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A3868E5EC0, 16 bytes long.
 Data: < e&#142;&#134;&#163;           > 90 65 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A3868E5E20, 16 bytes long.
 Data: <&#192;M&#142;&#134;&#163;           > C0 4D 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A3868E4DC0, 40 bytes long.
 Data: < ^&#142;&#134;&#163;    a] &#163;   > 20 5E 8E 86 A3 01 00 00 00 61 5D 88 A3 01 00 00 
{264} normal block at 0x000001A3868E5DD0, 16 bytes long.
 Data: <pe&#142;&#134;&#163;           > 70 65 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A3868E5560, 16 bytes long.
 Data: <He&#142;&#134;&#163;           > 48 65 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A3868E1880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001A3868E64B0, 16 bytes long.
 Data: < e&#142;&#134;&#163;           > 20 65 8E 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A3868E6520, 992 bytes long.
 Data: <&#176;d&#142;&#134;&#163;     &#142;&#134;&#163;   > B0 64 8E 86 A3 01 00 00 80 18 8E 86 A3 01 00 00 
{96} normal block at 0x000001A3868E0F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001A3868DD7C0, 16 bytes long.
 Data: <@&#230;&#140;&#134;&#163;           > 40 E6 8C 86 A3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A3868CE640, 40 bytes long.
 Data: <&#192;&#215; &#134;&#163;     &#142;&#134;&#163;   > C0 D7 8D 86 A3 01 00 00 80 0F 8E 86 A3 01 00 00 
{73} normal block at 0x000001A3868DD9A0, 16 bytes long.
 Data: < &#234;&#171; &#246;           > 80 EA AB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A3868DDEA0, 16 bytes long.
 Data: <@&#233;&#171; &#246;           > 40 E9 AB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A3868DD5E0, 16 bytes long.
 Data: <&#248;W&#168; &#246;           > F8 57 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A3868DD310, 16 bytes long.
 Data: <&#216;W&#168; &#246;           > D8 57 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A3868DE120, 16 bytes long.
 Data: <P &#168; &#246;           > 50 04 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A3868DDF90, 16 bytes long.
 Data: <0 &#168; &#246;           > 30 04 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A3868DDE50, 16 bytes long.
 Data: <&#224; &#168; &#246;           > E0 02 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A3868DE080, 16 bytes long.
 Data: <  &#168; &#246;           > 10 04 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A3868DD4F0, 16 bytes long.
 Data: <p &#168; &#246;           > 70 04 A8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A3868DE0D0, 16 bytes long.
 Data: < &#192;&#166; &#246;           > 18 C0 A6 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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