Task 38698624

Name test_232-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND5183_0
Workunit 31639133
Created 2 Nov 2026, 20:17:05 UTC
Sent 2 Nov 2026, 20:17:07 UTC
Report deadline 7 Nov 2026, 20:17:07 UTC
Received 2 Nov 2026, 21:27:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 1 hours 1 min 57 sec
CPU time 56 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,074.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.36 MB
Peak swap size 8.40 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:20:03 (26152): wrapper (7.9.26016): starting
15:20:03 (26152): 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
15:20:04 (26152): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:04 (26152): 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\21\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\21\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
16:19:33 (26152): C:/Windows/system32/cmd.exe exited; CPU time 3383.843750
16:19:33 (26152): 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: 69420739 bytes.
Dumping objects ->
{3835430} normal block at 0x0000016A358CCFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x0000016A33A84AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000016A33A84950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x0000016A33A84790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x0000016A33A848E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x0000016A35919470, 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) : {3835342} normal block at 0x0000016A33A80020, 8 bytes long.
 Data: <   4j   > 00 00 16 34 6A 01 00 00 
{3833959} normal block at 0x0000016A33A800C0, 8 bytes long.
 Data: <&#192;5&#151;5j   > C0 35 97 35 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016A33A81030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016A33A75ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000016A33A85D00, 16 bytes long.
 Data: <&#248;R&#168;3j           > F8 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016A33A859E0, 16 bytes long.
 Data: <&#208;R&#168;3j           > D0 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016A33A7E770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000016A33A85C60, 16 bytes long.
 Data: <&#168;R&#168;3j           > A8 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A33A85800, 16 bytes long.
 Data: < R&#168;3j           > 80 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016A33A860C0, 16 bytes long.
 Data: <XR&#168;3j           > 58 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A33A858F0, 16 bytes long.
 Data: <0R&#168;3j           > 30 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016A33A84560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000016A33A86020, 16 bytes long.
 Data: <&#232;&#232;&#166;3j           > E8 E8 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016A33A7F1F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000016A33A85B70, 16 bytes long.
 Data: <&#192;&#232;&#166;3j           > C0 E8 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A33A862F0, 16 bytes long.
 Data: < &#232;&#166;3j           > 98 E8 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A33A86340, 16 bytes long.
 Data: <p&#232;&#166;3j           > 70 E8 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A33A85C10, 16 bytes long.
 Data: <H&#232;&#166;3j           > 48 E8 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016A33A85620, 16 bytes long.
 Data: < &#232;&#166;3j           > 20 E8 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016A33A85670, 16 bytes long.
 Data: <&#248;&#231;&#166;3j           > F8 E7 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016A33A7F3D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000016A33A85850, 16 bytes long.
 Data: <&#208;&#231;&#166;3j           > D0 E7 A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016A33A6E7D0, 320 bytes long.
 Data: <PX&#168;3j   &#208;&#243;&#167;3j   > 50 58 A8 33 6A 01 00 00 D0 F3 A7 33 6A 01 00 00 
{275} normal block at 0x0000016A33A862A0, 16 bytes long.
 Data: < R&#168;3j           > 10 52 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A33A85760, 16 bytes long.
 Data: <&#232;Q&#168;3j           > E8 51 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016A33A7EB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000016A33A85F30, 16 bytes long.
 Data: <&#192;Q&#168;3j           > C0 51 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016A33A7F370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000016A33A85EE0, 16 bytes long.
 Data: < Q&#168;3j           > 08 51 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A33A85990, 16 bytes long.
 Data: <&#224;P&#168;3j           > E0 50 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A33A86070, 16 bytes long.
 Data: <&#184;P&#168;3j           > B8 50 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016A33A85940, 16 bytes long.
 Data: < P&#168;3j           > 90 50 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A33A86390, 16 bytes long.
 Data: <hP&#168;3j           > 68 50 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016A33A80340, 16 bytes long.
 Data: <@P&#168;3j           > 40 50 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A33A7F7B0, 16 bytes long.
 Data: < D&#168;3j           > 10 44 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016A33A84410, 40 bytes long.
 Data: <&#176;&#247;&#167;3j   p&#148;&#145;5j   > B0 F7 A7 33 6A 01 00 00 70 94 91 35 6A 01 00 00 
{261} normal block at 0x0000016A33A802F0, 16 bytes long.
 Data: < P&#168;3j           > 20 50 A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A33A801B0, 16 bytes long.
 Data: <&#248;O&#168;3j           > F8 4F A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016A33A7E590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000016A33A80110, 16 bytes long.
 Data: <&#208;O&#168;3j           > D0 4F A8 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016A33A84FD0, 992 bytes long.
 Data: <  &#168;3j    &#229;&#167;3j   > 10 01 A8 33 6A 01 00 00 90 E5 A7 33 6A 01 00 00 
{93} normal block at 0x0000016A33A7E710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000016A33A7FFD0, 16 bytes long.
 Data: <&#224;&#237;&#166;3j           > E0 ED A6 33 6A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016A33A6EDE0, 40 bytes long.
 Data: <&#208;&#255;&#167;3j    &#231;&#167;3j   > D0 FF A7 33 6A 01 00 00 10 E7 A7 33 6A 01 00 00 
{70} normal block at 0x0000016A33A7FB20, 16 bytes long.
 Data: < &#234;&#161;Y&#246;           > 80 EA A1 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A33A7F940, 16 bytes long.
 Data: <@&#233;&#161;Y&#246;           > 40 E9 A1 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A33A7F580, 16 bytes long.
 Data: <&#248;W&#158;Y&#246;           > F8 57 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A33A7F760, 16 bytes long.
 Data: <&#216;W&#158;Y&#246;           > D8 57 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A33A7FA30, 16 bytes long.
 Data: <P &#158;Y&#246;           > 50 04 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A33A7F9E0, 16 bytes long.
 Data: <0 &#158;Y&#246;           > 30 04 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A33A7F850, 16 bytes long.
 Data: <&#224; &#158;Y&#246;           > E0 02 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A33A7FCB0, 16 bytes long.
 Data: <  &#158;Y&#246;           > 10 04 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016A33A7F620, 16 bytes long.
 Data: <p &#158;Y&#246;           > 70 04 9E 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016A33A7FDA0, 16 bytes long.
 Data: < &#192;&#156;Y&#246;           > 18 C0 9C 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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