Task 38700128

Name test_742-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND8535_1
Workunit 31638710
Created 7 Nov 2026, 5:15:35 UTC
Sent 7 Nov 2026, 5:15:40 UTC
Report deadline 12 Nov 2026, 5:15:40 UTC
Received 7 Nov 2026, 6:54:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 38 min 45 sec
CPU time 13 hours 10 min
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 666.54 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>
06:20:02 (1968): wrapper (7.9.26016): starting
06:20:02 (1968): 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
06:20:06 (1968): Library/usr/bin/tar.exe exited; CPU time 42082.671875
06:20:06 (1968): 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\8\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\8\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
07:53:15 (1968): C:/Windows/system32/cmd.exe exited; CPU time 5336.140625
07:53:15 (1968): 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: 62295835 bytes.
Dumping objects ->
{3835132} normal block at 0x000001DCCE861980, 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 0x000001DCCE860FE0, 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 0x000001DCCE860E90, 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 0x000001DCCE861520, 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 0x000001DCCE860F70, 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 0x000001DCCE9575E0, 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 0x000001DCCCE7EF80, 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 0x000001DCCCE28460, 8 bytes long.
 Data: <  u&#206;&#220;   > 00 00 75 CE DC 01 00 00 
{3834495} normal block at 0x000001DCCCE7F390, 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 0x000001DCCCE278D0, 8 bytes long.
 Data: < B&#158;&#206;&#220;   > 20 42 9E CE DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DCCCE32BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCCCE28DE0, 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 0x000001DCCCE345E0, 16 bytes long.
 Data: <&#216;O&#227;&#204;&#220;           > D8 4F E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCCCE34A40, 16 bytes long.
 Data: <&#176;O&#227;&#204;&#220;           > B0 4F E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DCCCE2CE10, 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 0x000001DCCCE344A0, 16 bytes long.
 Data: < O&#227;&#204;&#220;           > 88 4F E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DCCCE33E60, 16 bytes long.
 Data: <`O&#227;&#204;&#220;           > 60 4F E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DCCCE34360, 16 bytes long.
 Data: <8O&#227;&#204;&#220;           > 38 4F E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DCCCE34310, 16 bytes long.
 Data: < O&#227;&#204;&#220;           > 10 4F E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DCCCE2E670, 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 0x000001DCCCE34810, 16 bytes long.
 Data: <(&#225;&#226;&#204;&#220;           > 28 E1 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DCCCE2CBD0, 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 0x000001DCCCE342C0, 16 bytes long.
 Data: < &#225;&#226;&#204;&#220;           > 00 E1 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCCCE34220, 16 bytes long.
 Data: <&#216;&#224;&#226;&#204;&#220;           > D8 E0 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCCCE33B90, 16 bytes long.
 Data: <&#176;&#224;&#226;&#204;&#220;           > B0 E0 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DCCCE33E10, 16 bytes long.
 Data: < &#224;&#226;&#204;&#220;           > 88 E0 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DCCCE349F0, 16 bytes long.
 Data: <`&#224;&#226;&#204;&#220;           > 60 E0 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DCCCE34950, 16 bytes long.
 Data: <8&#224;&#226;&#204;&#220;           > 38 E0 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DCCCE2D3B0, 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 0x000001DCCCE34590, 16 bytes long.
 Data: < &#224;&#226;&#204;&#220;           > 10 E0 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DCCCE2E010, 320 bytes long.
 Data: < E&#227;&#204;&#220;   &#176;&#211;&#226;&#204;&#220;   > 90 45 E3 CC DC 01 00 00 B0 D3 E2 CC DC 01 00 00 
{273} normal block at 0x000001DCCCE33FF0, 16 bytes long.
 Data: <&#240;N&#227;&#204;&#220;           > F0 4E E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DCCCE34270, 16 bytes long.
 Data: <&#200;N&#227;&#204;&#220;           > C8 4E E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCCCE2D1D0, 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 0x000001DCCCE33DC0, 16 bytes long.
 Data: <&#160;N&#227;&#204;&#220;           > A0 4E E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCCCE2D590, 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 0x000001DCCCE33FA0, 16 bytes long.
 Data: <&#232;M&#227;&#204;&#220;           > E8 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCCCE346D0, 16 bytes long.
 Data: <&#192;M&#227;&#204;&#220;           > C0 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DCCCE33D70, 16 bytes long.
 Data: < M&#227;&#204;&#220;           > 98 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DCCCE33D20, 16 bytes long.
 Data: <pM&#227;&#204;&#220;           > 70 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DCCCE33C30, 16 bytes long.
 Data: <HM&#227;&#204;&#220;           > 48 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DCCCE34450, 16 bytes long.
 Data: < M&#227;&#204;&#220;           > 20 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DCCCE34540, 16 bytes long.
 Data: < &#229;&#226;&#204;&#220;           > 20 E5 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DCCCE2E520, 40 bytes long.
 Data: <@E&#227;&#204;&#220;   &#224;u&#149;&#206;&#220;   > 40 45 E3 CC DC 01 00 00 E0 75 95 CE DC 01 00 00 
{259} normal block at 0x000001DCCCE34180, 16 bytes long.
 Data: < M&#227;&#204;&#220;           > 00 4D E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DCCCE34090, 16 bytes long.
 Data: <&#216;L&#227;&#204;&#220;           > D8 4C E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DCCCE2C7B0, 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 0x000001DCCCE33C80, 16 bytes long.
 Data: <&#176;L&#227;&#204;&#220;           > B0 4C E3 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DCCCE34CB0, 992 bytes long.
 Data: < <&#227;&#204;&#220;   &#176;&#199;&#226;&#204;&#220;   > 80 3C E3 CC DC 01 00 00 B0 C7 E2 CC DC 01 00 00 
{91} normal block at 0x000001DCCCE2CB10, 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 0x000001DCCCE28410, 16 bytes long.
 Data: <&#176;&#228;&#226;&#204;&#220;           > B0 E4 E2 CC DC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DCCCE2E4B0, 40 bytes long.
 Data: < &#132;&#226;&#204;&#220;    &#203;&#226;&#204;&#220;   > 10 84 E2 CC DC 01 00 00 10 CB E2 CC DC 01 00 00 
{68} normal block at 0x000001DCCCE27F60, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCCCE279C0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 18 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCCCE281E0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCCCE28000, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DCCCE28190, 16 bytes long.
 Data: <P   &#246;           > 50 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DCCCE27DD0, 16 bytes long.
 Data: <0   &#246;           > 30 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DCCCE28370, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DCCCE27D80, 16 bytes long.
 Data: <    &#246;           > 10 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DCCCE28140, 16 bytes long.
 Data: <p   &#246;           > 70 04 15 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DCCCE27CE0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 13 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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