Task 38603265

Name MCL1_A25_A18_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND4040_0
Workunit 31557550
Created 10 Apr 2026, 14:50:47 UTC
Sent 10 Apr 2026, 14:50:49 UTC
Report deadline 15 Apr 2026, 14:50:49 UTC
Received 10 Apr 2026, 21:35:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651032
Run time 6 hours 43 min 49 sec
CPU time 6 hours 38 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,504.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.67 MB
Peak swap size 6.41 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:52:29 (21868): wrapper (7.9.26016): starting
16:52:29 (21868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
16:52:30 (21868): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:52:30 (21868): 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 'D:\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 'D:\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
23:35:18 (21868): C:/Windows/system32/cmd.exe exited; CPU time 23905.765625
23:35:18 (21868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 467148125 bytes.
Dumping objects ->
{3835492} normal block at 0x000001E2DB797980, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835481} normal block at 0x000001E2DD363AE0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835470} normal block at 0x000001E2DD362E80, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835459} normal block at 0x000001E2DD362DC0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835448} normal block at 0x000001E2DD362400, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835417} normal block at 0x000001E2DB797750, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835406} normal block at 0x000001E2DB7FB580, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835403} normal block at 0x000001E2DB78B940, 8 bytes long.
 Data: <  &#169;&#219;&#226;   > 00 00 A9 DB E2 01 00 00 
{3834681} normal block at 0x000001E2DB7FB8C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001E2DB78C070, 8 bytes long.
 Data: <p&#235;&#134;&#219;&#226;   > 70 EB 86 DB E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E2DB7818A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E2DB782780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001E2DB796400, 16 bytes long.
 Data: < uy&#219;&#226;           > 98 75 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E2DB7960E0, 16 bytes long.
 Data: <puy&#219;&#226;           > 70 75 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E2DB7910E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001E2DB796950, 16 bytes long.
 Data: <Huy&#219;&#226;           > 48 75 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E2DB796540, 16 bytes long.
 Data: < uy&#219;&#226;           > 20 75 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E2DB7963B0, 16 bytes long.
 Data: <&#248;ty&#219;&#226;           > F8 74 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E2DB796B30, 16 bytes long.
 Data: <&#208;ty&#219;&#226;           > D0 74 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E2DB797D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001E2DB796090, 16 bytes long.
 Data: <H&#252;w&#219;&#226;           > 48 FC 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E2DB790D20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001E2DB796D60, 16 bytes long.
 Data: < &#252;w&#219;&#226;           > 20 FC 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E2DB796E00, 16 bytes long.
 Data: <&#248;&#251;w&#219;&#226;           > F8 FB 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2DB7969A0, 16 bytes long.
 Data: <&#208;&#251;w&#219;&#226;           > D0 FB 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E2DB795FA0, 16 bytes long.
 Data: <&#168;&#251;w&#219;&#226;           > A8 FB 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E2DB7962C0, 16 bytes long.
 Data: < &#251;w&#219;&#226;           > 80 FB 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E2DB7964A0, 16 bytes long.
 Data: <X&#251;w&#219;&#226;           > 58 FB 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E2DB790A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001E2DB796270, 16 bytes long.
 Data: <0&#251;w&#219;&#226;           > 30 FB 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E2DB77FB30, 320 bytes long.
 Data: <pby&#219;&#226;     y&#219;&#226;   > 70 62 79 DB E2 01 00 00 80 0A 79 DB E2 01 00 00 
{282} normal block at 0x000001E2DB795EB0, 16 bytes long.
 Data: <&#176;ty&#219;&#226;           > B0 74 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2DB796450, 16 bytes long.
 Data: < ty&#219;&#226;           > 88 74 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E2DB7903C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001E2DB7968B0, 16 bytes long.
 Data: <`ty&#219;&#226;           > 60 74 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E2DB791080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001E2DB796860, 16 bytes long.
 Data: <&#168;sy&#219;&#226;           > A8 73 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E2DB7967C0, 16 bytes long.
 Data: < sy&#219;&#226;           > 80 73 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E2DB796810, 16 bytes long.
 Data: <Xsy&#219;&#226;           > 58 73 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2DB796680, 16 bytes long.
 Data: <0sy&#219;&#226;           > 30 73 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E2DB795F50, 16 bytes long.
 Data: < sy&#219;&#226;           > 08 73 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E2DB7965E0, 16 bytes long.
 Data: <&#224;ry&#219;&#226;           > E0 72 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2DB7966D0, 16 bytes long.
 Data: <P&#233;w&#219;&#226;           > 50 E9 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2DB77E950, 40 bytes long.
 Data: <&#208;fy&#219;&#226;   Pwy&#219;&#226;   > D0 66 79 DB E2 01 00 00 50 77 79 DB E2 01 00 00 
{268} normal block at 0x000001E2DB796220, 16 bytes long.
 Data: <&#192;ry&#219;&#226;           > C0 72 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2DB796590, 16 bytes long.
 Data: < ry&#219;&#226;           > 98 72 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2DB790840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001E2DB795F00, 16 bytes long.
 Data: <pry&#219;&#226;           > 70 72 79 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2DB797270, 992 bytes long.
 Data: < _y&#219;&#226;   @ y&#219;&#226;   > 00 5F 79 DB E2 01 00 00 40 08 79 DB E2 01 00 00 
{100} normal block at 0x000001E2DB790A20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001E2DB78BA30, 16 bytes long.
 Data: <`&#246;w&#219;&#226;           > 60 F6 77 DB E2 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001E2DB77F660, 40 bytes long.
 Data: <0&#186;x&#219;&#226;     y&#219;&#226;   > 30 BA 78 DB E2 01 00 00 20 0A 79 DB E2 01 00 00 
{77} normal block at 0x000001E2DB78B800, 16 bytes long.
 Data: < &#234;	b&#246;           > 80 EA 09 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001E2DB78B620, 16 bytes long.
 Data: <@&#233;	b&#246;           > 40 E9 09 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E2DB78BCB0, 16 bytes long.
 Data: <&#248;W b&#246;           > F8 57 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E2DB78B7B0, 16 bytes long.
 Data: <&#216;W b&#246;           > D8 57 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E2DB78B5D0, 16 bytes long.
 Data: <P  b&#246;           > 50 04 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E2DB78B710, 16 bytes long.
 Data: <0  b&#246;           > 30 04 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E2DB78B490, 16 bytes long.
 Data: <&#224;  b&#246;           > E0 02 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E2DB78B3A0, 16 bytes long.
 Data: <   b&#246;           > 10 04 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E2DB78BE90, 16 bytes long.
 Data: <p  b&#246;           > 70 04 06 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E2DB78C110, 16 bytes long.
 Data: < &#192; b&#246;           > 18 C0 04 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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