Task 38667726

Name test_512-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND0500_0
Workunit 31610324
Created 25 Oct 2026, 9:09:10 UTC
Sent 25 Oct 2026, 9:09:14 UTC
Report deadline 30 Oct 2026, 9:09:14 UTC
Received 25 Oct 2026, 9:51:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 40 min 31 sec
CPU time 37 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.60 MB
Peak swap size 3.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:11:40 (9628): wrapper (7.9.26016): starting
10:11:40 (9628): 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
10:11:41 (9628): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:11:41 (9628): 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 'D:\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 'D:\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
10:50:31 (9628): C:/Windows/system32/cmd.exe exited; CPU time 2223.921875
10:50:31 (9628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 38123252 bytes.
Dumping objects ->
{3835280} normal block at 0x000001CFA7900AE0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001CFA79011E0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001CFA7900E60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001CFA7901480, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001CFA7901640, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001CFA79AD700, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001CFA79AF2D0, 85 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) : {3835191} normal block at 0x000001CFA5DE8450, 8 bytes long.
 Data: <  z&#167;&#207;   > 00 00 7A A7 CF 01 00 00 
{3834566} normal block at 0x000001CFA79AE830, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001CFA5DE7F00, 8 bytes long.
 Data: <&#192;&#178;&#221;&#165;&#207;   > C0 B2 DD A5 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CFA5DF2B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CFA5DDBBB0, 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 0x000001CFA5DF4070, 16 bytes long.
 Data: <xP&#223;&#165;&#207;           > 78 50 DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFA5DF4020, 16 bytes long.
 Data: <PP&#223;&#165;&#207;           > 50 50 DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFA5DECB50, 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 0x000001CFA5DF3CB0, 16 bytes long.
 Data: <(P&#223;&#165;&#207;           > 28 50 DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFA5DF41B0, 16 bytes long.
 Data: < P&#223;&#165;&#207;           > 00 50 DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFA5DF3FD0, 16 bytes long.
 Data: <&#216;O&#223;&#165;&#207;           > D8 4F DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFA5DF3E90, 16 bytes long.
 Data: <&#176;O&#223;&#165;&#207;           > B0 4F DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFA5DEDAA0, 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 0x000001CFA5DF4390, 16 bytes long.
 Data: <(h&#221;&#165;&#207;           > 28 68 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFA5DECD90, 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 0x000001CFA5DF3DF0, 16 bytes long.
 Data: < h&#221;&#165;&#207;           > 00 68 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFA5DF4520, 16 bytes long.
 Data: <&#216;g&#221;&#165;&#207;           > D8 67 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFA5DF42A0, 16 bytes long.
 Data: <&#176;g&#221;&#165;&#207;           > B0 67 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFA5DF4750, 16 bytes long.
 Data: < g&#221;&#165;&#207;           > 88 67 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFA5DF3C60, 16 bytes long.
 Data: <`g&#221;&#165;&#207;           > 60 67 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFA5DF3C10, 16 bytes long.
 Data: <8g&#221;&#165;&#207;           > 38 67 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFA5DED3F0, 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 0x000001CFA5DF3BC0, 16 bytes long.
 Data: < g&#221;&#165;&#207;           > 10 67 DD A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFA5DD6710, 320 bytes long.
 Data: <&#192;;&#223;&#165;&#207;   &#240;&#211;&#222;&#165;&#207;   > C0 3B DF A5 CF 01 00 00 F0 D3 DE A5 CF 01 00 00 
{275} normal block at 0x000001CFA5DF3A80, 16 bytes long.
 Data: < O&#223;&#165;&#207;           > 90 4F DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFA5DF3DA0, 16 bytes long.
 Data: <hO&#223;&#165;&#207;           > 68 4F DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFA5DECF10, 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 0x000001CFA5DF3B70, 16 bytes long.
 Data: <@O&#223;&#165;&#207;           > 40 4F DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFA5DEC670, 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 0x000001CFA5DF47A0, 16 bytes long.
 Data: < N&#223;&#165;&#207;           > 88 4E DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFA5DF3F80, 16 bytes long.
 Data: <`N&#223;&#165;&#207;           > 60 4E DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFA5DF4160, 16 bytes long.
 Data: <8N&#223;&#165;&#207;           > 38 4E DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFA5DF3E40, 16 bytes long.
 Data: < N&#223;&#165;&#207;           > 10 4E DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFA5DF3990, 16 bytes long.
 Data: <&#232;M&#223;&#165;&#207;           > E8 4D DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFA5DF4610, 16 bytes long.
 Data: <&#192;M&#223;&#165;&#207;           > C0 4D DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFA5DF46B0, 16 bytes long.
 Data: < &#219;&#222;&#165;&#207;           > 10 DB DE A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFA5DEDB10, 40 bytes long.
 Data: <&#176;F&#223;&#165;&#207;    &#215;&#154;&#167;&#207;   > B0 46 DF A5 CF 01 00 00 00 D7 9A A7 CF 01 00 00 
{261} normal block at 0x000001CFA5DF43E0, 16 bytes long.
 Data: <&#160;M&#223;&#165;&#207;           > A0 4D DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFA5DF45C0, 16 bytes long.
 Data: <xM&#223;&#165;&#207;           > 78 4D DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFA5DED1B0, 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 0x000001CFA5DF44D0, 16 bytes long.
 Data: <PM&#223;&#165;&#207;           > 50 4D DF A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CFA5DF4D50, 992 bytes long.
 Data: <&#208;D&#223;&#165;&#207;   &#176;&#209;&#222;&#165;&#207;   > D0 44 DF A5 CF 01 00 00 B0 D1 DE A5 CF 01 00 00 
{93} normal block at 0x000001CFA5DECF70, 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 0x000001CFA5DE7FF0, 16 bytes long.
 Data: <&#240;&#219;&#222;&#165;&#207;           > F0 DB DE A5 CF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CFA5DEDBF0, 40 bytes long.
 Data: <&#240; &#222;&#165;&#207;   p&#207;&#222;&#165;&#207;   > F0 7F DE A5 CF 01 00 00 70 CF DE A5 CF 01 00 00 
{70} normal block at 0x000001CFA5DE84A0, 16 bytes long.
 Data: < &#234;.E&#247;           > 80 EA 2E 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CFA5DE7EB0, 16 bytes long.
 Data: <@&#233;.E&#247;           > 40 E9 2E 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFA5DE77D0, 16 bytes long.
 Data: <&#248;W+E&#247;           > F8 57 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFA5DE7DC0, 16 bytes long.
 Data: <&#216;W+E&#247;           > D8 57 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFA5DE7730, 16 bytes long.
 Data: <P +E&#247;           > 50 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFA5DE8400, 16 bytes long.
 Data: <0 +E&#247;           > 30 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFA5DE7C80, 16 bytes long.
 Data: <&#224; +E&#247;           > E0 02 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFA5DE7B90, 16 bytes long.
 Data: <  +E&#247;           > 10 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFA5DE7D70, 16 bytes long.
 Data: <p +E&#247;           > 70 04 2B 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFA5DE80E0, 16 bytes long.
 Data: < &#192;)E&#247;           > 18 C0 29 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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