Task 38665705

Name test_743-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND2687_0
Workunit 31608778
Created 25 Oct 2026, 1:27:35 UTC
Sent 25 Oct 2026, 2:00:09 UTC
Report deadline 30 Oct 2026, 2:00:09 UTC
Received 25 Oct 2026, 23:32:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 7 hours 25 min 47 sec
CPU time 6 hours 55 min 22 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 37,942.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.21 MB
Peak swap size 13.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:05:34 (90080): wrapper (7.9.26016): starting
12:05:34 (90080): 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
12:05:36 (90080): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:05:36 (90080): 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\2\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\2\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
19:31:06 (90080): C:/Windows/system32/cmd.exe exited; CPU time 24922.265625
19:31:06 (90080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 653051019 bytes.
Dumping objects ->
{3835220} normal block at 0x00000218AF354270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000218AF354190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x00000218AF354120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x00000218AF354660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000218AF3542E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x00000218B107BC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x00000218B1072C40, 160 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) : {3835131} normal block at 0x00000218AF34CA50, 8 bytes long.
 Data: <   &#175;    > 00 00 99 AF 18 02 00 00 
{3834534} normal block at 0x00000218B10722A0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000218AF34C870, 8 bytes long.
 Data: <0&#188;&#253;&#176;    > 30 BC FD B0 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000218AF34E480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000218AF345640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000218AF354C40, 16 bytes long.
 Data: <&#200;Z5&#175;            > C8 5A 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000218AF3550A0, 16 bytes long.
 Data: <&#160;Z5&#175;            > A0 5A 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218AF34CC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000218AF354830, 16 bytes long.
 Data: <xZ5&#175;            > 78 5A 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218AF354970, 16 bytes long.
 Data: <PZ5&#175;            > 50 5A 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218AF3553C0, 16 bytes long.
 Data: <(Z5&#175;            > 28 5A 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218AF3556E0, 16 bytes long.
 Data: < Z5&#175;            > 00 5A 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000218AF354430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000218AF3555A0, 16 bytes long.
 Data: <&#248;&#134;4&#175;            > F8 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218AF34CF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000218AF354EC0, 16 bytes long.
 Data: <&#208;&#134;4&#175;            > D0 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218AF355230, 16 bytes long.
 Data: <&#168;&#134;4&#175;            > A8 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218AF354920, 16 bytes long.
 Data: < &#134;4&#175;            > 80 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000218AF3555F0, 16 bytes long.
 Data: <X&#134;4&#175;            > 58 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218AF354BA0, 16 bytes long.
 Data: <0&#134;4&#175;            > 30 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000218AF354CE0, 16 bytes long.
 Data: < &#134;4&#175;            > 08 86 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218AF34CEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000218AF354FB0, 16 bytes long.
 Data: <&#224;&#133;4&#175;            > E0 85 34 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218AF3485E0, 320 bytes long.
 Data: <&#176;O5&#175;    &#176;&#206;4&#175;    > B0 4F 35 AF 18 02 00 00 B0 CE 34 AF 18 02 00 00 
{270} normal block at 0x00000218AF3547E0, 16 bytes long.
 Data: <&#224;Y5&#175;            > E0 59 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218AF355690, 16 bytes long.
 Data: <&#184;Y5&#175;            > B8 59 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218AF34D090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000218AF354B50, 16 bytes long.
 Data: < Y5&#175;            > 90 59 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218AF34CCD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000218AF354E70, 16 bytes long.
 Data: <&#216;X5&#175;            > D8 58 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218AF354AB0, 16 bytes long.
 Data: <&#176;X5&#175;            > B0 58 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000218AF355370, 16 bytes long.
 Data: < X5&#175;            > 88 58 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000218AF355500, 16 bytes long.
 Data: <`X5&#175;            > 60 58 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218AF354A60, 16 bytes long.
 Data: <8X5&#175;            > 38 58 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000218AF354C90, 16 bytes long.
 Data: < X5&#175;            > 10 58 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000218AF354F60, 16 bytes long.
 Data: <PC5&#175;            > 50 43 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000218AF354350, 40 bytes long.
 Data: <`O5&#175;     &#188; &#177;    > 60 4F 35 AF 18 02 00 00 80 BC 07 B1 18 02 00 00 
{256} normal block at 0x00000218AF3554B0, 16 bytes long.
 Data: <&#240;W5&#175;            > F0 57 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000218AF355550, 16 bytes long.
 Data: <&#200;W5&#175;            > C8 57 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000218AF34DAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000218AF3551E0, 16 bytes long.
 Data: <&#160;W5&#175;            > A0 57 35 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000218AF3557A0, 992 bytes long.
 Data: <&#224;Q5&#175;    &#176;&#218;4&#175;    > E0 51 35 AF 18 02 00 00 B0 DA 34 AF 18 02 00 00 
{88} normal block at 0x00000218AF34D8D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000218AF34C050, 16 bytes long.
 Data: <p&#236;3&#175;            > 70 EC 33 AF 18 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000218AF33EC70, 40 bytes long.
 Data: <P&#192;4&#175;    &#208;&#216;4&#175;    > 50 C0 34 AF 18 02 00 00 D0 D8 34 AF 18 02 00 00 
{65} normal block at 0x00000218AF34C140, 16 bytes long.
 Data: < &#234;D&#196;&#247;           > 80 EA 44 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000218AF34BC90, 16 bytes long.
 Data: <@&#233;D&#196;&#247;           > 40 E9 44 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000218AF34C0F0, 16 bytes long.
 Data: <&#248;WA&#196;&#247;           > F8 57 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000218AF34C1E0, 16 bytes long.
 Data: <&#216;WA&#196;&#247;           > D8 57 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000218AF34C960, 16 bytes long.
 Data: <P A&#196;&#247;           > 50 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000218AF34C6E0, 16 bytes long.
 Data: <0 A&#196;&#247;           > 30 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000218AF34C910, 16 bytes long.
 Data: <&#224; A&#196;&#247;           > E0 02 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000218AF34C230, 16 bytes long.
 Data: <  A&#196;&#247;           > 10 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000218AF34C820, 16 bytes long.
 Data: <p A&#196;&#247;           > 70 04 41 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000218AF34CA00, 16 bytes long.
 Data: < &#192;?&#196;&#247;           > 18 C0 3F C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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