Task 38653779

Name test_551-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND1057_3
Workunit 31597212
Created 24 Oct 2026, 6:10:35 UTC
Sent 24 Oct 2026, 6:15:21 UTC
Report deadline 29 Oct 2026, 6:15:21 UTC
Received 24 Oct 2026, 7:24:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 16 min 24 sec
CPU time 15 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.11 MB
Peak swap size 10.16 GB
Peak disk usage 3.77 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:08:20 (21732): wrapper (7.9.26016): starting
16:08:20 (21732): 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
16:08:21 (21732): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:08:21 (21732): 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
16:24:00 (21732): C:/Windows/system32/cmd.exe exited; CPU time 912.671875
16:24:00 (21732): 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: 18522683 bytes.
Dumping objects ->
{3835552} normal block at 0x0000023D8AD3C690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x0000023D8AD3BF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000023D88DC46F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x0000023D88DC4610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000023D88DC4B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x0000023D8AD870E0, 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) : {3835464} normal block at 0x0000023D88DBF1B0, 8 bytes long.
 Data: <  &#215; =   > 00 00 D7 88 3D 02 00 00 
{3834061} normal block at 0x0000023D88DBEBC0, 8 bytes long.
 Data: < ?&#220; =   > 90 3F DC 88 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023D88DC0530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023D88DB5C80, 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 0x0000023D88DC55D0, 16 bytes long.
 Data: < R&#220; =           > F8 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D88DC6340, 16 bytes long.
 Data: <&#208;R&#220; =           > D0 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D88DBCFA0, 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 0x0000023D88DC62F0, 16 bytes long.
 Data: <&#168;R&#220; =           > A8 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D88DC59E0, 16 bytes long.
 Data: < R&#220; =           > 80 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D88DC5FD0, 16 bytes long.
 Data: <XR&#220; =           > 58 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D88DC5580, 16 bytes long.
 Data: <0R&#220; =           > 30 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D88DC48B0, 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 0x0000023D88DC5EE0, 16 bytes long.
 Data: < &#183;&#218; =           > 88 B7 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D88DBD900, 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 0x0000023D88DC5E90, 16 bytes long.
 Data: <`&#183;&#218; =           > 60 B7 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D88DC6160, 16 bytes long.
 Data: <8&#183;&#218; =           > 38 B7 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D88DC62A0, 16 bytes long.
 Data: < &#183;&#218; =           > 10 B7 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D88DC5620, 16 bytes long.
 Data: < &#182;&#218; =           > E8 B6 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D88DC5E40, 16 bytes long.
 Data: <&#192;&#182;&#218; =           > C0 B6 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D88DC5530, 16 bytes long.
 Data: < &#182;&#218; =           > 98 B6 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D88DBCD00, 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 0x0000023D88DC54E0, 16 bytes long.
 Data: <p&#182;&#218; =           > 70 B6 DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D88DAB670, 320 bytes long.
 Data: < T&#220; =    &#205;&#219; =   > E0 54 DC 88 3D 02 00 00 00 CD DB 88 3D 02 00 00 
{277} normal block at 0x0000023D88DC5DF0, 16 bytes long.
 Data: < R&#220; =           > 10 52 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D88DC6070, 16 bytes long.
 Data: < Q&#220; =           > E8 51 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D88DBD660, 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 0x0000023D88DC5490, 16 bytes long.
 Data: <&#192;Q&#220; =           > C0 51 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D88DBCF40, 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 0x0000023D88DC6200, 16 bytes long.
 Data: < Q&#220; =           > 08 51 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D88DC5D50, 16 bytes long.
 Data: < P&#220; =           > E0 50 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D88DC6110, 16 bytes long.
 Data: <&#184;P&#220; =           > B8 50 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D88DC5DA0, 16 bytes long.
 Data: < P&#220; =           > 90 50 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D88DC5D00, 16 bytes long.
 Data: <hP&#220; =           > 68 50 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D88DBEFD0, 16 bytes long.
 Data: <@P&#220; =           > 40 50 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D88DBF340, 16 bytes long.
 Data: < I&#220; =           > 90 49 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D88DC4990, 40 bytes long.
 Data: <@ &#219; =    p&#216; =   > 40 F3 DB 88 3D 02 00 00 E0 70 D8 8A 3D 02 00 00 
{263} normal block at 0x0000023D88DBEF80, 16 bytes long.
 Data: < P&#220; =           > 20 50 DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D88DBEE90, 16 bytes long.
 Data: < O&#220; =           > F8 4F DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D88DBD720, 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 0x0000023D88DBEC60, 16 bytes long.
 Data: <&#208;O&#220; =           > D0 4F DC 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D88DC4FD0, 992 bytes long.
 Data: <` &#219; =    &#215;&#219; =   > 60 EC DB 88 3D 02 00 00 20 D7 DB 88 3D 02 00 00 
{95} normal block at 0x0000023D88DBD4E0, 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 0x0000023D88DBE7B0, 16 bytes long.
 Data: <&#176;&#221;&#218; =           > B0 DD DA 88 3D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023D88DADDB0, 40 bytes long.
 Data: <&#176; &#219; =    &#212;&#219; =   > B0 E7 DB 88 3D 02 00 00 E0 D4 DB 88 3D 02 00 00 
{70} normal block at 0x0000023D88DBF390, 16 bytes long.
 Data: <   &#212;            > 80 EA 81 D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D88DBED00, 16 bytes long.
 Data: <@  &#212;            > 40 E9 81 D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D88DBE4E0, 16 bytes long.
 Data: < W~&#212;            > F8 57 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D88DBE990, 16 bytes long.
 Data: <&#216;W~&#212;            > D8 57 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D88DBF2A0, 16 bytes long.
 Data: <P ~&#212;            > 50 04 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D88DBF250, 16 bytes long.
 Data: <0 ~&#212;            > 30 04 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D88DBE6C0, 16 bytes long.
 Data: <  ~&#212;            > E0 02 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D88DBECB0, 16 bytes long.
 Data: <  ~&#212;            > 10 04 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D88DBE710, 16 bytes long.
 Data: <p ~&#212;            > 70 04 7E D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D88DBF0C0, 16 bytes long.
 Data: < &#192;|&#212;            > 18 C0 7C D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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