Task 38602896

Name MCL1_A35_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND7349_2
Workunit 31556970
Created 10 Apr 2026, 8:54:25 UTC
Sent 10 Apr 2026, 8:54:34 UTC
Report deadline 15 Apr 2026, 8:54:34 UTC
Received 10 Apr 2026, 17:11:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 3 hours 8 min 17 sec
CPU time 3 hours 8 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.67 MB
Peak swap size 9.55 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:34:51 (21148): wrapper (7.9.26016): starting
15:34:51 (21148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
15:34:56 (21148): Library/usr/bin/tar.exe exited; CPU time 0.046875
15:34:59 (21148): 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
19:09:45 (21148): C:/Windows/system32/cmd.exe exited; CPU time 11297.765625
19:09:46 (21148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 134631549 bytes.
Dumping objects ->
{3835251} normal block at 0x000002A5FE918D40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002A5FCC40550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002A5FCC40400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002A5FCC40320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002A5FCC40A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002A5FE926400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002A5FE918580, 235 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) : {3835161} normal block at 0x000002A5FCC3D240, 8 bytes long.
 Data: <  &#189;&#252;&#165;   > 00 00 BD FC A5 02 00 00 
{3834559} normal block at 0x000002A5FCC2E0A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002A5FCC3DA60, 8 bytes long.
 Data: <&#176;&#215;&#194;&#252;&#165;   > B0 D7 C2 FC A5 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A5FCC30A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A5FCC32230, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A5FCC45820, 16 bytes long.
 Data: < g&#196;&#252;&#165;           > 98 67 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A5FCC456E0, 16 bytes long.
 Data: <pg&#196;&#252;&#165;           > 70 67 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A5FCC41280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A5FCC46090, 16 bytes long.
 Data: <Hg&#196;&#252;&#165;           > 48 67 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A5FCC45640, 16 bytes long.
 Data: < g&#196;&#252;&#165;           > 20 67 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A5FCC45E10, 16 bytes long.
 Data: <&#248;f&#196;&#252;&#165;           > F8 66 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A5FCC46040, 16 bytes long.
 Data: <&#208;f&#196;&#252;&#165;           > D0 66 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A5FCC405C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A5FCC45730, 16 bytes long.
 Data: < &#243;&#194;&#252;&#165;           > 08 F3 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A5FCC41460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A5FCC45AA0, 16 bytes long.
 Data: <&#224;&#242;&#194;&#252;&#165;           > E0 F2 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A5FCC46400, 16 bytes long.
 Data: <&#184;&#242;&#194;&#252;&#165;           > B8 F2 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A5FCC45FF0, 16 bytes long.
 Data: < &#242;&#194;&#252;&#165;           > 90 F2 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A5FCC45DC0, 16 bytes long.
 Data: <h&#242;&#194;&#252;&#165;           > 68 F2 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A5FCC458C0, 16 bytes long.
 Data: <@&#242;&#194;&#252;&#165;           > 40 F2 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A5FCC45CD0, 16 bytes long.
 Data: < &#242;&#194;&#252;&#165;           > 18 F2 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A5FCC41580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A5FCC454B0, 16 bytes long.
 Data: <&#240;&#241;&#194;&#252;&#165;           > F0 F1 C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A5FCC2F1F0, 320 bytes long.
 Data: <&#176;T&#196;&#252;&#165;     &#196;&#252;&#165;   > B0 54 C4 FC A5 02 00 00 80 15 C4 FC A5 02 00 00 
{273} normal block at 0x000002A5FCC463B0, 16 bytes long.
 Data: <&#176;f&#196;&#252;&#165;           > B0 66 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A5FCC45F00, 16 bytes long.
 Data: < f&#196;&#252;&#165;           > 88 66 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A5FCC41A60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A5FCC45A50, 16 bytes long.
 Data: <`f&#196;&#252;&#165;           > 60 66 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A5FCC419A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A5FCC46360, 16 bytes long.
 Data: <&#168;e&#196;&#252;&#165;           > A8 65 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A5FCC45690, 16 bytes long.
 Data: < e&#196;&#252;&#165;           > 80 65 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A5FCC45A00, 16 bytes long.
 Data: <Xe&#196;&#252;&#165;           > 58 65 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A5FCC462C0, 16 bytes long.
 Data: <0e&#196;&#252;&#165;           > 30 65 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A5FCC455F0, 16 bytes long.
 Data: < e&#196;&#252;&#165;           > 08 65 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A5FCC45870, 16 bytes long.
 Data: <&#224;d&#196;&#252;&#165;           > E0 64 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A5FCC460E0, 16 bytes long.
 Data: <&#160; &#196;&#252;&#165;           > A0 06 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A5FCC406A0, 40 bytes long.
 Data: <&#224;`&#196;&#252;&#165;    d&#146;&#254;&#165;   > E0 60 C4 FC A5 02 00 00 00 64 92 FE A5 02 00 00 
{259} normal block at 0x000002A5FCC455A0, 16 bytes long.
 Data: <&#192;d&#196;&#252;&#165;           > C0 64 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A5FCC45FA0, 16 bytes long.
 Data: < d&#196;&#252;&#165;           > 98 64 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A5FCC418E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A5FCC46310, 16 bytes long.
 Data: <pd&#196;&#252;&#165;           > 70 64 C4 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A5FCC46470, 992 bytes long.
 Data: < c&#196;&#252;&#165;   &#224; &#196;&#252;&#165;   > 10 63 C4 FC A5 02 00 00 E0 18 C4 FC A5 02 00 00 
{91} normal block at 0x000002A5FCC411C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A5FCC3D740, 16 bytes long.
 Data: <&#240;&#238;&#194;&#252;&#165;           > F0 EE C2 FC A5 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A5FCC2EEF0, 40 bytes long.
 Data: <@&#215;&#195;&#252;&#165;   &#192; &#196;&#252;&#165;   > 40 D7 C3 FC A5 02 00 00 C0 11 C4 FC A5 02 00 00 
{68} normal block at 0x000002A5FCC3DFB0, 16 bytes long.
 Data: < &#234;|&#174;&#246;           > 80 EA 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A5FCC3DF60, 16 bytes long.
 Data: <@&#233;|&#174;&#246;           > 40 E9 7C AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A5FCC3DBF0, 16 bytes long.
 Data: <&#248;Wy&#174;&#246;           > F8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A5FCC3D9C0, 16 bytes long.
 Data: <&#216;Wy&#174;&#246;           > D8 57 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A5FCC3D4C0, 16 bytes long.
 Data: <P y&#174;&#246;           > 50 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A5FCC3D8D0, 16 bytes long.
 Data: <0 y&#174;&#246;           > 30 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A5FCC3DC90, 16 bytes long.
 Data: <&#224; y&#174;&#246;           > E0 02 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A5FCC3D1F0, 16 bytes long.
 Data: <  y&#174;&#246;           > 10 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A5FCC3E050, 16 bytes long.
 Data: <p y&#174;&#246;           > 70 04 79 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A5FCC3DC40, 16 bytes long.
 Data: < &#192;w&#174;&#246;           > 18 C0 77 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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