Task 38687457

Name test_440-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND4444_0
Workunit 31628847
Created 28 Oct 2026, 7:55:20 UTC
Sent 28 Oct 2026, 7:55:24 UTC
Report deadline 2 Nov 2026, 7:55:24 UTC
Received 28 Oct 2026, 20:55:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 37 min 4 sec
CPU time 1 hours 28 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.05 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:21:52 (9380): wrapper (7.9.26016): starting
20:21:52 (9380): 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
20:21:55 (9380): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:55 (9380): 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\14\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\14\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
21:55:01 (9380): C:/Windows/system32/cmd.exe exited; CPU time 5336.765625
21:55:01 (9380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 61114357 bytes.
Dumping objects ->
{3835132} normal block at 0x00000266101F7DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000266101F7A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x00000266101F7D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x00000266101F82C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x00000266101F7CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x0000026611DF64F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000266102201C0, 145 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) : {3835043} normal block at 0x00000266101C8030, 8 bytes long.
 Data: <  &#203; f   > 00 00 CB 11 66 02 00 00 
{3834495} normal block at 0x0000026610220500, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000266101C81C0, 8 bytes long.
 Data: <&#208;)&#232; f   > D0 29 E8 11 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000266101D5390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000266101B66F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000266101D3D10, 16 bytes long.
 Data: <XQ  f           > 58 51 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000266101D4B70, 16 bytes long.
 Data: <0Q  f           > 30 51 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000266101CD4D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000266101D4260, 16 bytes long.
 Data: < Q  f           > 08 51 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000266101D4210, 16 bytes long.
 Data: <&#224;P  f           > E0 50 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000266101D48F0, 16 bytes long.
 Data: <&#184;P  f           > B8 50 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000266101D4850, 16 bytes long.
 Data: < P  f           > 90 50 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000266101CEA90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000266101D4800, 16 bytes long.
 Data: <&#168;&#226;  f           > A8 E2 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000266101CD2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000266101D41C0, 16 bytes long.
 Data: < &#226;  f           > 80 E2 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000266101D4670, 16 bytes long.
 Data: <X&#226;  f           > 58 E2 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000266101D4620, 16 bytes long.
 Data: <0&#226;  f           > 30 E2 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000266101D48A0, 16 bytes long.
 Data: < &#226;  f           > 08 E2 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000266101D45D0, 16 bytes long.
 Data: <&#224;&#225;  f           > E0 E1 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000266101D4760, 16 bytes long.
 Data: <&#184;&#225;  f           > B8 E1 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000266101CCD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000266101D3F90, 16 bytes long.
 Data: < &#225;  f           > 90 E1 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000266101CE190, 320 bytes long.
 Data: < ?  f   P&#205;  f   > 90 3F 1D 10 66 02 00 00 50 CD 1C 10 66 02 00 00 
{273} normal block at 0x00000266101D4030, 16 bytes long.
 Data: <pP  f           > 70 50 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000266101D4530, 16 bytes long.
 Data: <HP  f           > 48 50 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000266101CCAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000266101D4120, 16 bytes long.
 Data: < P  f           > 20 50 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000266101CC8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000266101D4440, 16 bytes long.
 Data: <hO  f           > 68 4F 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000266101D44E0, 16 bytes long.
 Data: <@O  f           > 40 4F 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000266101D3E00, 16 bytes long.
 Data: < O  f           > 18 4F 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000266101D4710, 16 bytes long.
 Data: <&#240;N  f           > F0 4E 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000266101D43F0, 16 bytes long.
 Data: <&#200;N  f           > C8 4E 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000266101D3E50, 16 bytes long.
 Data: <&#160;N  f           > A0 4E 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000266101D4990, 16 bytes long.
 Data: <@&#233;  f           > 40 E9 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000266101CE940, 40 bytes long.
 Data: < I  f   &#240;d&#223; f   > 90 49 1D 10 66 02 00 00 F0 64 DF 11 66 02 00 00 
{259} normal block at 0x00000266101D4940, 16 bytes long.
 Data: < N  f           > 80 4E 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000266101D3FE0, 16 bytes long.
 Data: <XN  f           > 58 4E 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000266101CCCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000266101D4C10, 16 bytes long.
 Data: <0N  f           > 30 4E 1D 10 66 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000266101D4E30, 992 bytes long.
 Data: < L  f   &#240;&#204;  f   > 10 4C 1D 10 66 02 00 00 F0 CC 1C 10 66 02 00 00 
{91} normal block at 0x00000266101CD1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000266101C8710, 16 bytes long.
 Data: <&#160;&#230;  f           > A0 E6 1C 10 66 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000266101CE6A0, 40 bytes long.
 Data: < &#135;  f   &#208;&#209;  f   > 10 87 1C 10 66 02 00 00 D0 D1 1C 10 66 02 00 00 
{68} normal block at 0x00000266101C86C0, 16 bytes long.
 Data: < &#234;&#166;&#178;&#247;           > 80 EA A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000266101C8620, 16 bytes long.
 Data: <@&#233;&#166;&#178;&#247;           > 40 E9 A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000266101C7D60, 16 bytes long.
 Data: <&#248;W&#163;&#178;&#247;           > F8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000266101C80D0, 16 bytes long.
 Data: <&#216;W&#163;&#178;&#247;           > D8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000266101C8990, 16 bytes long.
 Data: <P &#163;&#178;&#247;           > 50 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000266101C88A0, 16 bytes long.
 Data: <0 &#163;&#178;&#247;           > 30 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000266101C82B0, 16 bytes long.
 Data: <&#224; &#163;&#178;&#247;           > E0 02 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000266101C7DB0, 16 bytes long.
 Data: <  &#163;&#178;&#247;           > 10 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000266101C7AE0, 16 bytes long.
 Data: <p &#163;&#178;&#247;           > 70 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000266101C8260, 16 bytes long.
 Data: < &#192;&#161;&#178;&#247;           > 18 C0 A1 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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