Task 38668866

Name test_857-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND5272_0
Workunit 31611290
Created 25 Oct 2026, 12:59:13 UTC
Sent 25 Oct 2026, 12:59:14 UTC
Report deadline 30 Oct 2026, 12:59:14 UTC
Received 25 Oct 2026, 13:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648025
Run time 17 min 50 sec
CPU time 16 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,380.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.77 MB
Peak swap size 10.00 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:01:11 (24124): wrapper (7.9.26016): starting
09:01:11 (24124): 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
09:01:12 (24124): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:01:12 (24124): 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\0\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\0\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
09:18:17 (24124): C:/Windows/system32/cmd.exe exited; CPU time 1008.984375
09:18:17 (24124): 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: 20411065 bytes.
Dumping objects ->
{3835270} normal block at 0x000001567FBFCE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001567DEE4D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001567DEE48F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001567DEE4B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001567DEE4CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001567FC45BA0, 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) : {3835182} normal block at 0x000001567DEDF510, 8 bytes long.
 Data: <  &#159; V   > 00 00 9F 7F 56 01 00 00 
{3833955} normal block at 0x000001567DEDF240, 8 bytes long.
 Data: <`8&#205; V   > 60 38 CD 7F 56 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001567DEE1490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001567DED0210, 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 0x000001567DEE5B10, 16 bytes long.
 Data: <(f&#238;}V           > 28 66 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001567DEE5570, 16 bytes long.
 Data: < f&#238;}V           > 00 66 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001567DEDF860, 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 0x000001567DEE5980, 16 bytes long.
 Data: <&#216;e&#238;}V           > D8 65 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001567DEE5840, 16 bytes long.
 Data: <&#176;e&#238;}V           > B0 65 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001567DEE6060, 16 bytes long.
 Data: < e&#238;}V           > 88 65 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001567DEE57A0, 16 bytes long.
 Data: <`e&#238;}V           > 60 65 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001567DEE47A0, 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 0x000001567DEE5CA0, 16 bytes long.
 Data: <  &#237;}V           > 08 8F ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001567DEE0460, 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 0x000001567DEE5930, 16 bytes long.
 Data: <&#224;&#142;&#237;}V           > E0 8E ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001567DEE6010, 16 bytes long.
 Data: <&#184;&#142;&#237;}V           > B8 8E ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001567DEE5AC0, 16 bytes long.
 Data: < &#142;&#237;}V           > 90 8E ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001567DEE61A0, 16 bytes long.
 Data: <h&#142;&#237;}V           > 68 8E ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001567DEE5390, 16 bytes long.
 Data: <@&#142;&#237;}V           > 40 8E ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001567DEE57F0, 16 bytes long.
 Data: < &#142;&#237;}V           > 18 8E ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001567DEDFD40, 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 0x000001567DEE58E0, 16 bytes long.
 Data: <&#240; &#237;}V           > F0 8D ED 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001567DED8DF0, 320 bytes long.
 Data: <&#224;X&#238;}V   @&#253;&#237;}V   > E0 58 EE 7D 56 01 00 00 40 FD ED 7D 56 01 00 00 
{273} normal block at 0x000001567DEE5E80, 16 bytes long.
 Data: <@e&#238;}V           > 40 65 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001567DEE5D90, 16 bytes long.
 Data: < e&#238;}V           > 18 65 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001567DEE0640, 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 0x000001567DEE5A20, 16 bytes long.
 Data: <&#240;d&#238;}V           > F0 64 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001567DEDFA40, 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 0x000001567DEE5FC0, 16 bytes long.
 Data: <8d&#238;}V           > 38 64 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001567DEE5DE0, 16 bytes long.
 Data: < d&#238;}V           > 10 64 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001567DEE5430, 16 bytes long.
 Data: <&#232;c&#238;}V           > E8 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001567DEE5CF0, 16 bytes long.
 Data: <&#192;c&#238;}V           > C0 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001567DEE6290, 16 bytes long.
 Data: < c&#238;}V           > 98 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001567DEE5A70, 16 bytes long.
 Data: <pc&#238;}V           > 70 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001567DEE5890, 16 bytes long.
 Data: < H&#238;}V           > 10 48 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001567DEE4810, 40 bytes long.
 Data: < X&#238;}V   &#160;[&#196; V   > 90 58 EE 7D 56 01 00 00 A0 5B C4 7F 56 01 00 00 
{259} normal block at 0x000001567DEE54D0, 16 bytes long.
 Data: <Pc&#238;}V           > 50 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001567DEE5660, 16 bytes long.
 Data: <(c&#238;}V           > 28 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001567DEE06A0, 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 0x000001567DEE5340, 16 bytes long.
 Data: < c&#238;}V           > 00 63 EE 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001567DEE6300, 992 bytes long.
 Data: <@S&#238;}V   &#160; &#238;}V   > 40 53 EE 7D 56 01 00 00 A0 06 EE 7D 56 01 00 00 
{91} normal block at 0x000001567DEDFB60, 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 0x000001567DEDED40, 16 bytes long.
 Data: < &#244;&#236;}V           > 10 F4 EC 7D 56 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001567DECF410, 40 bytes long.
 Data: <@&#237;&#237;}V   `&#251;&#237;}V   > 40 ED ED 7D 56 01 00 00 60 FB ED 7D 56 01 00 00 
{68} normal block at 0x000001567DEDE980, 16 bytes long.
 Data: < &#234;+d&#246;           > 80 EA 2B 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001567DEDE8E0, 16 bytes long.
 Data: <@&#233;+d&#246;           > 40 E9 2B 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001567DEDF560, 16 bytes long.
 Data: <&#248;W(d&#246;           > F8 57 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001567DEDE890, 16 bytes long.
 Data: <&#216;W(d&#246;           > D8 57 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001567DEDE840, 16 bytes long.
 Data: <P (d&#246;           > 50 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001567DEDF010, 16 bytes long.
 Data: <0 (d&#246;           > 30 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001567DEDE7F0, 16 bytes long.
 Data: <&#224; (d&#246;           > E0 02 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001567DEDF6F0, 16 bytes long.
 Data: <  (d&#246;           > 10 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001567DEDF650, 16 bytes long.
 Data: <p (d&#246;           > 70 04 28 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001567DEDEE30, 16 bytes long.
 Data: < &#192;&d&#246;           > 18 C0 26 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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