Task 38649821

Name test_200-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND1276_1
Workunit 31594277
Created 23 Oct 2026, 22:09:42 UTC
Sent 23 Oct 2026, 22:24:36 UTC
Report deadline 28 Oct 2026, 22:24:36 UTC
Received 24 Oct 2026, 1:17:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 45 min
CPU time 42 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 37,942.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.58 MB
Peak swap size 13.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:32:00 (79172): wrapper (7.9.26016): starting
20:32:00 (79172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
20:32:01 (79172): Library/usr/bin/tar.exe exited; CPU time 0.046875
20:32:01 (79172): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:16:15 (79172): C:/Windows/system32/cmd.exe exited; CPU time 2575.406250
21:16:15 (79172): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 64756207 bytes.
Dumping objects ->
{3835220} normal block at 0x000001EEE13824D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001EEE13825B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001EEE1382460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001EEE13823F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001EEE1382310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001EEE304A400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001EEE2FA15D0, 160 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) : {3835131} normal block at 0x000001EEE137C5E0, 8 bytes long.
 Data: <  3&#225;&#238;   > 00 00 33 E1 EE 01 00 00 
{3834534} normal block at 0x000001EEE2FA1250, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001EEE137C3B0, 8 bytes long.
 Data: <`  &#227;&#238;   > 60 06 0F E3 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EEE137E010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEE13756B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001EEE1382E80, 16 bytes long.
 Data: <&#168;=8&#225;&#238;           > A8 3D 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEE1382BB0, 16 bytes long.
 Data: < =8&#225;&#238;           > 80 3D 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEE137CB60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001EEE13836F0, 16 bytes long.
 Data: <X=8&#225;&#238;           > 58 3D 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EEE13834C0, 16 bytes long.
 Data: <0=8&#225;&#238;           > 30 3D 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEE1382C00, 16 bytes long.
 Data: < =8&#225;&#238;           > 08 3D 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EEE1382F20, 16 bytes long.
 Data: <&#224;<8&#225;&#238;           > E0 3C 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEE1382070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001EEE1383010, 16 bytes long.
 Data: <8&#179;6&#225;&#238;           > 38 B3 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEE137D1C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001EEE1382FC0, 16 bytes long.
 Data: < &#179;6&#225;&#238;           > 10 B3 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEE1382D40, 16 bytes long.
 Data: <&#232;&#178;6&#225;&#238;           > E8 B2 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEE1383330, 16 bytes long.
 Data: <&#192;&#178;6&#225;&#238;           > C0 B2 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEE1383880, 16 bytes long.
 Data: < &#178;6&#225;&#238;           > 98 B2 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEE13833D0, 16 bytes long.
 Data: <p&#178;6&#225;&#238;           > 70 B2 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EEE1383150, 16 bytes long.
 Data: <H&#178;6&#225;&#238;           > 48 B2 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEE137D280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001EEE1383920, 16 bytes long.
 Data: < &#178;6&#225;&#238;           > 20 B2 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EEE136B220, 320 bytes long.
 Data: < 98&#225;&#238;    &#210;7&#225;&#238;   > 20 39 38 E1 EE 01 00 00 80 D2 37 E1 EE 01 00 00 
{270} normal block at 0x000001EEE13831F0, 16 bytes long.
 Data: <&#192;<8&#225;&#238;           > C0 3C 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEE1382E30, 16 bytes long.
 Data: < <8&#225;&#238;           > 98 3C 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEE137D9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001EEE13838D0, 16 bytes long.
 Data: <p<8&#225;&#238;           > 70 3C 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEE137DA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001EEE1383420, 16 bytes long.
 Data: <&#184;;8&#225;&#238;           > B8 3B 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEE1382B10, 16 bytes long.
 Data: < ;8&#225;&#238;           > 90 3B 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEE1382F70, 16 bytes long.
 Data: <h;8&#225;&#238;           > 68 3B 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEE1383100, 16 bytes long.
 Data: <@;8&#225;&#238;           > 40 3B 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEE1383510, 16 bytes long.
 Data: < ;8&#225;&#238;           > 18 3B 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EEE1383790, 16 bytes long.
 Data: <&#240;:8&#225;&#238;           > F0 3A 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EEE1382ED0, 16 bytes long.
 Data: <&#176; 8&#225;&#238;           > B0 1E 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EEE1381EB0, 40 bytes long.
 Data: <&#208;.8&#225;&#238;    &#164; &#227;&#238;   > D0 2E 38 E1 EE 01 00 00 00 A4 04 E3 EE 01 00 00 
{256} normal block at 0x000001EEE1383600, 16 bytes long.
 Data: <&#208;:8&#225;&#238;           > D0 3A 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EEE1382CF0, 16 bytes long.
 Data: <&#168;:8&#225;&#238;           > A8 3A 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EEE137CF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001EEE1383830, 16 bytes long.
 Data: < :8&#225;&#238;           > 80 3A 38 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EEE1383A80, 992 bytes long.
 Data: <088&#225;&#238;    &#207;7&#225;&#238;   > 30 38 38 E1 EE 01 00 00 20 CF 37 E1 EE 01 00 00 
{88} normal block at 0x000001EEE137CC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001EEE137C950, 16 bytes long.
 Data: <&#160;&#236;6&#225;&#238;           > A0 EC 36 E1 EE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001EEE136ECA0, 40 bytes long.
 Data: <P&#201;7&#225;&#238;    &#204;7&#225;&#238;   > 50 C9 37 E1 EE 01 00 00 80 CC 37 E1 EE 01 00 00 
{65} normal block at 0x000001EEE137C900, 16 bytes long.
 Data: < &#234;D&#196;&#247;           > 80 EA 44 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEE137BF00, 16 bytes long.
 Data: <@&#233;D&#196;&#247;           > 40 E9 44 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEE137C4F0, 16 bytes long.
 Data: <&#248;WA&#196;&#247;           > F8 57 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEE137BB40, 16 bytes long.
 Data: <&#216;WA&#196;&#247;           > D8 57 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEE137BC30, 16 bytes long.
 Data: <P A&#196;&#247;           > 50 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EEE137C0E0, 16 bytes long.
 Data: <0 A&#196;&#247;           > 30 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EEE137BF50, 16 bytes long.
 Data: <&#224; A&#196;&#247;           > E0 02 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EEE137BFF0, 16 bytes long.
 Data: <  A&#196;&#247;           > 10 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EEE137C770, 16 bytes long.
 Data: <p A&#196;&#247;           > 70 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EEE137BAF0, 16 bytes long.
 Data: < &#192;?&#196;&#247;           > 18 C0 3F C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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