Task 38668037

Name test_532-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND5048_1
Workunit 31610456
Created 25 Oct 2026, 10:25:48 UTC
Sent 25 Oct 2026, 10:26:04 UTC
Report deadline 30 Oct 2026, 10:26:04 UTC
Received 26 Oct 2026, 0:14:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 hours 59 min 45 sec
CPU time 1 hours 41 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.12 MB
Peak swap size 2.20 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:16:13 (4872): wrapper (7.9.26016): starting
16:16:13 (4872): 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
16:16:16 (4872): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:16 (4872): 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\4\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\4\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
18:13:37 (4872): C:/Windows/system32/cmd.exe exited; CPU time 6111.437500
18:13:37 (4872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 77555611 bytes.
Dumping objects ->
{3835279} normal block at 0x000001E351421090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001E351420F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001E351420CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000001E351420C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001E351420D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000001E35154C280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001E34FA525B0, 235 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) : {3835190} normal block at 0x000001E34FA473B0, 8 bytes long.
 Data: <  CQ&#227;   > 00 00 43 51 E3 01 00 00 
{3834573} normal block at 0x000001E34FA53060, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E34FA47360, 8 bytes long.
 Data: <&#160; TQ&#227;   > A0 1D 54 51 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E34FA50160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E34FA510A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E34FA51740, 16 bytes long.
 Data: < 8&#165;O&#227;           > 98 38 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E34FA51290, 16 bytes long.
 Data: <p8&#165;O&#227;           > 70 38 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E34FA4D2F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E34FA511F0, 16 bytes long.
 Data: <H8&#165;O&#227;           > 48 38 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E34FA516A0, 16 bytes long.
 Data: < 8&#165;O&#227;           > 20 38 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E34FA51AB0, 16 bytes long.
 Data: <&#248;7&#165;O&#227;           > F8 37 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E34FA51E20, 16 bytes long.
 Data: <&#208;7&#165;O&#227;           > D0 37 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E34FA4CBC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E34FA51DD0, 16 bytes long.
 Data: <8 &#165;O&#227;           > 38 10 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E34FA4DB90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E34FA51650, 16 bytes long.
 Data: <  &#165;O&#227;           > 10 10 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E34FA51EC0, 16 bytes long.
 Data: <&#232; &#165;O&#227;           > E8 0F A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E34FA51D80, 16 bytes long.
 Data: <&#192; &#165;O&#227;           > C0 0F A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E34FA514C0, 16 bytes long.
 Data: <  &#165;O&#227;           > 98 0F A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E34FA51A60, 16 bytes long.
 Data: <p &#165;O&#227;           > 70 0F A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E34FA51470, 16 bytes long.
 Data: <H &#165;O&#227;           > 48 0F A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E34FA4D230, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{270} normal block at 0x000001E34FA51600, 16 bytes long.
 Data: <  &#165;O&#227;           > 20 0F A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E34FA50F20, 320 bytes long.
 Data: <  &#165;O&#227;   0&#210;&#164;O&#227;   > 00 16 A5 4F E3 01 00 00 30 D2 A4 4F E3 01 00 00 
{268} normal block at 0x000001E34FA515B0, 16 bytes long.
 Data: <&#176;7&#165;O&#227;           > B0 37 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E34FA51E70, 16 bytes long.
 Data: < 7&#165;O&#227;           > 88 37 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E34FA4DB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E34FA51420, 16 bytes long.
 Data: <`7&#165;O&#227;           > 60 37 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E34FA4D170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E34FA51970, 16 bytes long.
 Data: <&#168;6&#165;O&#227;           > A8 36 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E34FA51BA0, 16 bytes long.
 Data: < 6&#165;O&#227;           > 80 36 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E34FA520A0, 16 bytes long.
 Data: <X6&#165;O&#227;           > 58 36 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E34FA51BF0, 16 bytes long.
 Data: <06&#165;O&#227;           > 30 36 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E34FA51D30, 16 bytes long.
 Data: < 6&#165;O&#227;           > 08 36 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E34FA51510, 16 bytes long.
 Data: <&#224;5&#165;O&#227;           > E0 35 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E34FA51F10, 16 bytes long.
 Data: < &#201;&#164;O&#227;           > 90 C9 A4 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E34FA4C990, 40 bytes long.
 Data: <  &#165;O&#227;    &#194;TQ&#227;   > 10 1F A5 4F E3 01 00 00 80 C2 54 51 E3 01 00 00 
{254} normal block at 0x000001E34FA519C0, 16 bytes long.
 Data: <&#192;5&#165;O&#227;           > C0 35 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E34FA51240, 16 bytes long.
 Data: < 5&#165;O&#227;           > 98 35 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E34FA4D710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E34FA513D0, 16 bytes long.
 Data: <p5&#165;O&#227;           > 70 35 A5 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E34FA53570, 992 bytes long.
 Data: <&#208; &#165;O&#227;    &#215;&#164;O&#227;   > D0 13 A5 4F E3 01 00 00 10 D7 A4 4F E3 01 00 00 
{86} normal block at 0x000001E34FA4D470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E34FA46E60, 16 bytes long.
 Data: <&#160;&#204;&#164;O&#227;           > A0 CC A4 4F E3 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E34FA4CCA0, 40 bytes long.
 Data: <`n&#164;O&#227;   p&#212;&#164;O&#227;   > 60 6E A4 4F E3 01 00 00 70 D4 A4 4F E3 01 00 00 
{63} normal block at 0x000001E34FA46AA0, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E34FA46D70, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E34FA470E0, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E34FA47090, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E34FA46A00, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E34FA47310, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E34FA47130, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E34FA46820, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E34FA46550, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E34FA46CD0, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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