Task 38699960

Name test_913-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND4979_0
Workunit 31640303
Created 6 Nov 2026, 10:11:38 UTC
Sent 6 Nov 2026, 10:11:45 UTC
Report deadline 11 Nov 2026, 10:11:45 UTC
Received 6 Nov 2026, 11:47:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 19 min 30 sec
CPU time 1 hours 17 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.93 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:27:50 (20084): wrapper (7.9.26016): starting
11:27:50 (20084): 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
11:27:51 (20084): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:27:51 (20084): 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\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 'C:\ProgramData\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:46:48 (20084): C:/Windows/system32/cmd.exe exited; CPU time 4641.484375
12:46:48 (20084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 73814901 bytes.
Dumping objects ->
{3835231} normal block at 0x0000020310FA9640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000020310FA9800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000020310FA8FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000020310FA93A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000020310FA9410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000020312C490C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000020310FDD250, 141 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) : {3835142} normal block at 0x0000020310F7DAE0, 8 bytes long.
 Data: <  &#240;     > 00 00 F0 10 03 02 00 00 
{3834545} normal block at 0x0000020310FDD180, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020310F7DEF0, 8 bytes long.
 Data: <&#208;M&#202;     > D0 4D CA 12 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020310F81530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020310F76CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020310F86590, 16 bytes long.
 Data: < Y&#248;             > 08 59 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020310F86310, 16 bytes long.
 Data: <&#224;X&#248;             > E0 58 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020310F7F940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020310F85C30, 16 bytes long.
 Data: <&#184;X&#248;             > B8 58 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020310F86040, 16 bytes long.
 Data: < X&#248;             > 90 58 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020310F85E60, 16 bytes long.
 Data: <hX&#248;             > 68 58 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020310F86540, 16 bytes long.
 Data: <@X&#248;             > 40 58 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020310F83900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020310F86770, 16 bytes long.
 Data: <&#200;T&#248;             > C8 54 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020310F7F880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020310F85EB0, 16 bytes long.
 Data: <&#160;T&#248;             > A0 54 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020310F86220, 16 bytes long.
 Data: <xT&#248;             > 78 54 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020310F863B0, 16 bytes long.
 Data: <PT&#248;             > 50 54 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020310F862C0, 16 bytes long.
 Data: <(T&#248;             > 28 54 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020310F86180, 16 bytes long.
 Data: < T&#248;             > 00 54 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020310F866D0, 16 bytes long.
 Data: <&#216;S&#248;             > D8 53 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020310F7EF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020310F86090, 16 bytes long.
 Data: <&#176;S&#248;             > B0 53 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020310F853B0, 320 bytes long.
 Data: < `&#248;      &#239;&#247;     > 90 60 F8 10 03 02 00 00 20 EF F7 10 03 02 00 00 
{277} normal block at 0x0000020310F864A0, 16 bytes long.
 Data: < X&#248;             > 20 58 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020310F85FF0, 16 bytes long.
 Data: <&#248;W&#248;             > F8 57 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020310F7ECE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020310F85AF0, 16 bytes long.
 Data: <&#208;W&#248;             > D0 57 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020310F7EC80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020310F85FA0, 16 bytes long.
 Data: < W&#248;             > 18 57 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020310F86130, 16 bytes long.
 Data: <&#240;V&#248;             > F0 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020310F85A50, 16 bytes long.
 Data: <&#200;V&#248;             > C8 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020310F860E0, 16 bytes long.
 Data: <&#160;V&#248;             > A0 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020310F861D0, 16 bytes long.
 Data: <xV&#248;             > 78 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020310F7DF90, 16 bytes long.
 Data: <PV&#248;             > 50 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020310F7DF40, 16 bytes long.
 Data: < <&#248;             > 80 3C F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020310F83C80, 40 bytes long.
 Data: <@&#223;&#247;     &#192; &#196;     > 40 DF F7 10 03 02 00 00 C0 90 C4 12 03 02 00 00 
{263} normal block at 0x0000020310F7D900, 16 bytes long.
 Data: <0V&#248;             > 30 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020310F7D540, 16 bytes long.
 Data: < V&#248;             > 08 56 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020310F7F340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020310F7D7C0, 16 bytes long.
 Data: <&#224;U&#248;             > E0 55 F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020310F855E0, 992 bytes long.
 Data: <&#192;&#215;&#247;     @&#243;&#247;     > C0 D7 F7 10 03 02 00 00 40 F3 F7 10 03 02 00 00 
{95} normal block at 0x0000020310F7F2E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020310F7DB80, 16 bytes long.
 Data: <@>&#248;             > 40 3E F8 10 03 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020310F83E40, 40 bytes long.
 Data: < &#219;&#247;     &#224;&#242;&#247;     > 80 DB F7 10 03 02 00 00 E0 F2 F7 10 03 02 00 00 
{72} normal block at 0x0000020310F7D630, 16 bytes long.
 Data: < &#234;&#130;&#156;&#246;           > 80 EA 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020310F7DEA0, 16 bytes long.
 Data: <@&#233;&#130;&#156;&#246;           > 40 E9 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020310F7D3B0, 16 bytes long.
 Data: <&#248;W &#156;&#246;           > F8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020310F7DFE0, 16 bytes long.
 Data: <&#216;W &#156;&#246;           > D8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020310F7E030, 16 bytes long.
 Data: <P  &#156;&#246;           > 50 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020310F7DE00, 16 bytes long.
 Data: <0  &#156;&#246;           > 30 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020310F7DB30, 16 bytes long.
 Data: <&#224;  &#156;&#246;           > E0 02 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020310F7DE50, 16 bytes long.
 Data: <   &#156;&#246;           > 10 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020310F7D4A0, 16 bytes long.
 Data: <p  &#156;&#246;           > 70 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020310F7D8B0, 16 bytes long.
 Data: < &#192;}&#156;&#246;           > 18 C0 7D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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