Task 38677961

Name test_938-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND4377_0
Workunit 31619808
Created 26 Oct 2026, 15:58:33 UTC
Sent 26 Oct 2026, 15:58:35 UTC
Report deadline 31 Oct 2026, 15:58:35 UTC
Received 26 Oct 2026, 16:33:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654906
Run time 34 min 25 sec
CPU time 33 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,343.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.76 MB
Peak swap size 12.82 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:59:34 (22820): wrapper (7.9.26016): starting
10:59:34 (22820): 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
10:59:35 (22820): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:35 (22820): 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\33\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\33\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
11:33:10 (22820): C:/Windows/system32/cmd.exe exited; CPU time 2027.937500
11:33:10 (22820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 32689995 bytes.
Dumping objects ->
{3835543} normal block at 0x00000233D2BB3750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000233D2BB36E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x00000233D2BB3590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835510} normal block at 0x00000233D2BB3520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x00000233D2BB34B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835468} normal block at 0x00000233D47DB5A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x00000233D483CF90, 102 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) : {3835454} normal block at 0x00000233D2BAF1E0, 8 bytes long.
 Data: <  &#183;&#210;3   > 00 00 B7 D2 33 02 00 00 
{3834676} normal block at 0x00000233D483D670, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x00000233D2BAF910, 8 bytes long.
 Data: <P&#245;&#138;&#212;3   > 50 F5 8A D4 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000233D2BA4F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233D2BA6BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000233D2BB4C30, 16 bytes long.
 Data: <&#184;>&#187;&#210;3           > B8 3E BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233D2BB4A00, 16 bytes long.
 Data: < >&#187;&#210;3           > 90 3E BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000233D2BB1AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000233D2BB4500, 16 bytes long.
 Data: <h>&#187;&#210;3           > 68 3E BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000233D2BB4910, 16 bytes long.
 Data: <@>&#187;&#210;3           > 40 3E BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000233D2BB4E10, 16 bytes long.
 Data: < >&#187;&#210;3           > 18 3E BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000233D2BB4D20, 16 bytes long.
 Data: <&#240;=&#187;&#210;3           > F0 3D BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233D2BB3830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000233D2BB4D70, 16 bytes long.
 Data: <H&#240;&#185;&#210;3           > 48 F0 B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000233D2BB0F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000233D2BB4AF0, 16 bytes long.
 Data: < &#240;&#185;&#210;3           > 20 F0 B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233D2BB44B0, 16 bytes long.
 Data: <&#248;&#239;&#185;&#210;3           > F8 EF B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000233D2BB4000, 16 bytes long.
 Data: <&#208;&#239;&#185;&#210;3           > D0 EF B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000233D2BB40A0, 16 bytes long.
 Data: <&#168;&#239;&#185;&#210;3           > A8 EF B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000233D2BB4960, 16 bytes long.
 Data: < &#239;&#185;&#210;3           > 80 EF B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233D2BB4690, 16 bytes long.
 Data: <X&#239;&#185;&#210;3           > 58 EF B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000233D2BB14C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000233D2BB4BE0, 16 bytes long.
 Data: <0&#239;&#185;&#210;3           > 30 EF B9 D2 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000233D2B9EF30, 320 bytes long.
 Data: <&#224;K&#187;&#210;3   &#192; &#187;&#210;3   > E0 4B BB D2 33 02 00 00 C0 14 BB D2 33 02 00 00 
{266} normal block at 0x00000233D2BB4870, 16 bytes long.
 Data: <&#208;=&#187;&#210;3           > D0 3D BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000233D2BB4320, 16 bytes long.
 Data: <&#168;=&#187;&#210;3           > A8 3D BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000233D2BB10A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000233D2BB4A50, 16 bytes long.
 Data: < =&#187;&#210;3           > 80 3D BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000233D2BB1DC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000233D2BB4410, 16 bytes long.
 Data: <&#200;<&#187;&#210;3           > C8 3C BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000233D2BB4CD0, 16 bytes long.
 Data: <&#160;<&#187;&#210;3           > A0 3C BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000233D2BAEC90, 16 bytes long.
 Data: <x<&#187;&#210;3           > 78 3C BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000233D2BAF550, 16 bytes long.
 Data: <P<&#187;&#210;3           > 50 3C BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000233D2BAF690, 16 bytes long.
 Data: <(<&#187;&#210;3           > 28 3C BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000233D2BAF410, 16 bytes long.
 Data: < <&#187;&#210;3           > 00 3C BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000233D2BAF6E0, 16 bytes long.
 Data: <`:&#187;&#210;3           > 60 3A BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000233D2BB3A60, 40 bytes long.
 Data: <&#224;&#246;&#186;&#210;3   &#160;&#181;}&#212;3   > E0 F6 BA D2 33 02 00 00 A0 B5 7D D4 33 02 00 00 
{252} normal block at 0x00000233D2BAEB00, 16 bytes long.
 Data: <&#224;;&#187;&#210;3           > E0 3B BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000233D2BAF2D0, 16 bytes long.
 Data: <&#184;;&#187;&#210;3           > B8 3B BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000233D2BB1160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000233D2BAF9B0, 16 bytes long.
 Data: < ;&#187;&#210;3           > 90 3B BB D2 33 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000233D2BB3B90, 992 bytes long.
 Data: <&#176;&#249;&#186;&#210;3   ` &#187;&#210;3   > B0 F9 BA D2 33 02 00 00 60 11 BB D2 33 02 00 00 
{84} normal block at 0x00000233D2BB1640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000233D2BAEBF0, 16 bytes long.
 Data: <p&#233;&#186;&#210;3           > 70 E9 BA D2 33 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000233D2BAE970, 40 bytes long.
 Data: <&#240;&#235;&#186;&#210;3   @ &#187;&#210;3   > F0 EB BA D2 33 02 00 00 40 16 BB D2 33 02 00 00 
{61} normal block at 0x00000233D2BAF0F0, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000233D2BAF8C0, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000233D2BAF370, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000233D2BAF190, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000233D2BAEE20, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000233D2BAEBA0, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000233D2BAFA00, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000233D2BAEB50, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000233D2BAEEC0, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000233D2BAF7D0, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 16 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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