Task 38601510

Name MCL1_A09_A40_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND1545_0
Workunit 31556054
Created 9 Apr 2026, 14:27:07 UTC
Sent 9 Apr 2026, 14:27:12 UTC
Report deadline 14 Apr 2026, 14:27:12 UTC
Received 9 Apr 2026, 21:47:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640833
Run time 7 hours 20 min
CPU time 7 hours 10 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.37 MB
Peak swap size 10.93 GB
Peak disk usage 3.21 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:28:51 (43456): wrapper (7.9.26016): starting
16:28:51 (43456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
16:28:52 (43456): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:28:52 (43456): 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
23:47:21 (43456): C:/Windows/system32/cmd.exe exited; CPU time 25827.250000
23:47:21 (43456): 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: 400354859 bytes.
Dumping objects ->
{3835195} normal block at 0x0000021FBE8F96D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000021FBE8D5280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000021FBE8D4F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000021FBE8D5130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000021FBE8D5210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000021FC06DA400, 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) : {3835107} normal block at 0x0000021FBE8CD980, 8 bytes long.
 Data: <  &#236;&#190;    > 00 00 EC BE 1F 02 00 00 
{3833957} normal block at 0x0000021FBE8CD840, 8 bytes long.
 Data: <P&#235;&#154;&#190;    > 50 EB 9A BE 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021FBE8C0F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021FBE8C2170, 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 0x0000021FBE8D6310, 16 bytes long.
 Data: <hj &#190;            > 68 6A 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FBE8D59B0, 16 bytes long.
 Data: <@j &#190;            > 40 6A 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021FBE8D0BA0, 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 0x0000021FBE8D5E60, 16 bytes long.
 Data: < j &#190;            > 18 6A 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FBE8D5870, 16 bytes long.
 Data: <&#240;i &#190;            > F0 69 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021FBE8D5820, 16 bytes long.
 Data: <&#200;i &#190;            > C8 69 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FBE8D5CD0, 16 bytes long.
 Data: <&#160;i &#190;            > A0 69 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021FBE8D5590, 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 0x0000021FBE8D66D0, 16 bytes long.
 Data: < &#254;&#139;&#190;            > 98 FE 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021FBE8D0AE0, 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 0x0000021FBE8D57D0, 16 bytes long.
 Data: <p&#254;&#139;&#190;            > 70 FE 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FBE8D5EB0, 16 bytes long.
 Data: <H&#254;&#139;&#190;            > 48 FE 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FBE8D6590, 16 bytes long.
 Data: < &#254;&#139;&#190;            > 20 FE 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FBE8D5B40, 16 bytes long.
 Data: <&#248;&#253;&#139;&#190;            > F8 FD 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021FBE8D6220, 16 bytes long.
 Data: <&#208;&#253;&#139;&#190;            > D0 FD 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FBE8D5FA0, 16 bytes long.
 Data: <&#168;&#253;&#139;&#190;            > A8 FD 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021FBE8D1800, 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 0x0000021FBE8D5960, 16 bytes long.
 Data: < &#253;&#139;&#190;            > 80 FD 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021FBE8BFD80, 320 bytes long.
 Data: <`Y &#190;       &#190;    > 60 59 8D BE 1F 02 00 00 00 18 8D BE 1F 02 00 00 
{274} normal block at 0x0000021FBE8D6040, 16 bytes long.
 Data: < i &#190;            > 80 69 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FBE8D5AF0, 16 bytes long.
 Data: <Xi &#190;            > 58 69 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021FBE8D0CC0, 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 0x0000021FBE8D61D0, 16 bytes long.
 Data: <0i &#190;            > 30 69 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021FBE8D10E0, 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 0x0000021FBE8D6540, 16 bytes long.
 Data: <xh &#190;            > 78 68 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FBE8D6130, 16 bytes long.
 Data: <Ph &#190;            > 50 68 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FBE8D5A50, 16 bytes long.
 Data: <(h &#190;            > 28 68 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021FBE8D64F0, 16 bytes long.
 Data: < h &#190;            > 00 68 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FBE8D6180, 16 bytes long.
 Data: <&#216;g &#190;            > D8 67 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021FBE8D6680, 16 bytes long.
 Data: <&#176;g &#190;            > B0 67 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FBE8D6400, 16 bytes long.
 Data: <&#192;P &#190;            > C0 50 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021FBE8D50C0, 40 bytes long.
 Data: < d &#190;     &#164;m&#192;    > 00 64 8D BE 1F 02 00 00 00 A4 6D C0 1F 02 00 00 
{260} normal block at 0x0000021FBE8D60E0, 16 bytes long.
 Data: < g &#190;            > 90 67 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FBE8D6450, 16 bytes long.
 Data: <hg &#190;            > 68 67 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021FBE8D11A0, 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 0x0000021FBE8D6270, 16 bytes long.
 Data: <@g &#190;            > 40 67 8D BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021FBE8D6740, 992 bytes long.
 Data: <pb &#190;    &#160;  &#190;    > 70 62 8D BE 1F 02 00 00 A0 11 8D BE 1F 02 00 00 
{92} normal block at 0x0000021FBE8D0EA0, 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 0x0000021FBE8CD390, 16 bytes long.
 Data: <0&#219;&#139;&#190;            > 30 DB 8B BE 1F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021FBE8BDB30, 40 bytes long.
 Data: < &#211;&#140;&#190;    &#160;  &#190;    > 90 D3 8C BE 1F 02 00 00 A0 0E 8D BE 1F 02 00 00 
{69} normal block at 0x0000021FBE8CD200, 16 bytes long.
 Data: < &#234; &#230;&#246;           > 80 EA 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FBE8CDED0, 16 bytes long.
 Data: <@&#233; &#230;&#246;           > 40 E9 9D E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FBE8CD8E0, 16 bytes long.
 Data: <&#248;W&#154;&#230;&#246;           > F8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FBE8CDA20, 16 bytes long.
 Data: <&#216;W&#154;&#230;&#246;           > D8 57 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FBE8CD660, 16 bytes long.
 Data: <P &#154;&#230;&#246;           > 50 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FBE8CD750, 16 bytes long.
 Data: <0 &#154;&#230;&#246;           > 30 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FBE8CD1B0, 16 bytes long.
 Data: <&#224; &#154;&#230;&#246;           > E0 02 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021FBE8CDBB0, 16 bytes long.
 Data: <  &#154;&#230;&#246;           > 10 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021FBE8CDB60, 16 bytes long.
 Data: <p &#154;&#230;&#246;           > 70 04 9A E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021FBE8CDE30, 16 bytes long.
 Data: < &#192; &#230;&#246;           > 18 C0 98 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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