Task 38683304

Name test_776-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7159_0
Workunit 31624876
Created 27 Oct 2026, 11:18:06 UTC
Sent 27 Oct 2026, 11:18:12 UTC
Report deadline 1 Nov 2026, 11:18:12 UTC
Received 27 Oct 2026, 12:27:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613320
Run time 21 min 22 sec
CPU time 19 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.20 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:05:00 (14044): wrapper (7.9.26016): starting
13:05:00 (14044): 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
13:05:01 (14044): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:05:01 (14044): 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
13:25:12 (14044): C:/Windows/system32/cmd.exe exited; CPU time 1193.140625
13:25:12 (14044): 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: 18582251 bytes.
Dumping objects ->
{3835498} normal block at 0x000001E9223F64E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001E9223F6470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001E9223F61D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x000001E9223F6160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000001E9223F60F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x000001E92420A110, 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) : {3835410} normal block at 0x000001E9223EF0E0, 8 bytes long.
 Data: <  &#151;"&#233;   > 00 00 97 22 E9 01 00 00 
{3833963} normal block at 0x000001E9223EF7C0, 8 bytes long.
 Data: < &#227;)$&#233;   > 10 E3 29 24 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E9223F1360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E9223E6260, 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 0x000001E9223F56E0, 16 bytes long.
 Data: <&#232;]?"&#233;           > E8 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E9223F4D30, 16 bytes long.
 Data: <&#192;]?"&#233;           > C0 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E9223ED0C0, 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 0x000001E9223F55F0, 16 bytes long.
 Data: < ]?"&#233;           > 98 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E9223F5000, 16 bytes long.
 Data: <p]?"&#233;           > 70 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E9223F4EC0, 16 bytes long.
 Data: <H]?"&#233;           > 48 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9223F52D0, 16 bytes long.
 Data: < ]?"&#233;           > 20 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9223F6320, 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 0x000001E9223F4C40, 16 bytes long.
 Data: <&#168;&#142;>"&#233;           > A8 8E 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9223EDA20, 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 0x000001E9223F5550, 16 bytes long.
 Data: < &#142;>"&#233;           > 80 8E 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E9223F4BF0, 16 bytes long.
 Data: <X&#142;>"&#233;           > 58 8E 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E9223F4CE0, 16 bytes long.
 Data: <0&#142;>"&#233;           > 30 8E 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9223F5500, 16 bytes long.
 Data: < &#142;>"&#233;           > 08 8E 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9223F4BA0, 16 bytes long.
 Data: <&#224; >"&#233;           > E0 8D 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9223F5870, 16 bytes long.
 Data: <&#184; >"&#233;           > B8 8D 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9223EDD20, 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 0x000001E9223F5230, 16 bytes long.
 Data: <  >"&#233;           > 90 8D 3E 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9223E8D90, 320 bytes long.
 Data: <0R?"&#233;    &#221;>"&#233;   > 30 52 3F 22 E9 01 00 00 20 DD 3E 22 E9 01 00 00 
{277} normal block at 0x000001E9223F51E0, 16 bytes long.
 Data: < ]?"&#233;           > 00 5D 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9223F5140, 16 bytes long.
 Data: <&#216;\?"&#233;           > D8 5C 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E9223ED4E0, 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 0x000001E9223F54B0, 16 bytes long.
 Data: <&#176;\?"&#233;           > B0 5C 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E9223ED780, 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 0x000001E9223F5280, 16 bytes long.
 Data: <&#248;[?"&#233;           > F8 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9223F5190, 16 bytes long.
 Data: <&#208;[?"&#233;           > D0 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E9223F4C90, 16 bytes long.
 Data: <&#168;[?"&#233;           > A8 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9223F5960, 16 bytes long.
 Data: < [?"&#233;           > 80 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9223F5820, 16 bytes long.
 Data: <X[?"&#233;           > 58 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9223F4E20, 16 bytes long.
 Data: <0[?"&#233;           > 30 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9223F5780, 16 bytes long.
 Data: <`&#196;="&#233;           > 60 C4 3D 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9223DC460, 40 bytes long.
 Data: < W?"&#233;    &#161; $&#233;   > 80 57 3F 22 E9 01 00 00 10 A1 20 24 E9 01 00 00 
{263} normal block at 0x000001E9223F5050, 16 bytes long.
 Data: < [?"&#233;           > 10 5B 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9223F4DD0, 16 bytes long.
 Data: <&#232;Z?"&#233;           > E8 5A 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9223ED240, 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 0x000001E9223F57D0, 16 bytes long.
 Data: <&#192;Z?"&#233;           > C0 5A 3F 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9223F5AC0, 992 bytes long.
 Data: <&#208;W?"&#233;   @&#210;>"&#233;   > D0 57 3F 22 E9 01 00 00 40 D2 3E 22 E9 01 00 00 
{95} normal block at 0x000001E9223ED900, 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 0x000001E9223EEA00, 16 bytes long.
 Data: <&#176;&#213;="&#233;           > B0 D5 3D 22 E9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E9223DD5B0, 40 bytes long.
 Data: < &#234;>"&#233;    &#217;>"&#233;   > 00 EA 3E 22 E9 01 00 00 00 D9 3E 22 E9 01 00 00 
{72} normal block at 0x000001E9223EEDC0, 16 bytes long.
 Data: < &#234; &#177;&#246;           > 80 EA 81 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E9223EF770, 16 bytes long.
 Data: <@&#233; &#177;&#246;           > 40 E9 81 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E9223EF090, 16 bytes long.
 Data: <&#248;W~&#177;&#246;           > F8 57 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E9223EF810, 16 bytes long.
 Data: <&#216;W~&#177;&#246;           > D8 57 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E9223EF4A0, 16 bytes long.
 Data: <P ~&#177;&#246;           > 50 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E9223EF4F0, 16 bytes long.
 Data: <0 ~&#177;&#246;           > 30 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E9223EEF50, 16 bytes long.
 Data: <&#224; ~&#177;&#246;           > E0 02 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E9223EEC30, 16 bytes long.
 Data: <  ~&#177;&#246;           > 10 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E9223EF720, 16 bytes long.
 Data: <p ~&#177;&#246;           > 70 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E9223EF2C0, 16 bytes long.
 Data: < &#192;|&#177;&#246;           > 18 C0 7C B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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