Task 38681347

Name test_938-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND4377_0
Workunit 31623016
Created 27 Oct 2026, 3:36:16 UTC
Sent 27 Oct 2026, 3:36:26 UTC
Report deadline 1 Nov 2026, 3:36:26 UTC
Received 27 Oct 2026, 4:06:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 29 min 20 sec
CPU time 27 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,279.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.23 MB
Peak swap size 13.04 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:37:11 (3300): wrapper (7.9.26016): starting
04:37:11 (3300): 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
04:37:12 (3300): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:37:12 (3300): 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\3\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\3\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
05:05:51 (3300): C:/Windows/system32/cmd.exe exited; CPU time 1666.984375
05:05:51 (3300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 22616229 bytes.
Dumping objects ->
{3835235} normal block at 0x000001A91F8EB880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001A91F8EB0A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001A91F8EAEE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x000001A91F8EB500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001A91F8C6CC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x000001A9217E6CB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001A921800010, 102 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) : {3835146} normal block at 0x000001A91F8C1040, 8 bytes long.
 Data: <  &#223; &#169;   > 00 00 DF 1F A9 01 00 00 
{3834542} normal block at 0x000001A921800170, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A91F8C14F0, 8 bytes long.
 Data: < &#230;o!&#169;   > 80 E6 6F 21 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A91F8C2D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A91F8B7D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A91F8C7410, 16 bytes long.
 Data: <&#184; &#140; &#169;           > B8 80 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A91F8C7B40, 16 bytes long.
 Data: <  &#140; &#169;           > 90 80 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A91F8C2090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A91F8C7190, 16 bytes long.
 Data: <h &#140; &#169;           > 68 80 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A91F8C7050, 16 bytes long.
 Data: <@ &#140; &#169;           > 40 80 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A91F8C6E70, 16 bytes long.
 Data: <  &#140; &#169;           > 18 80 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A91F8C79B0, 16 bytes long.
 Data: <&#240; &#140; &#169;           > F0 7F 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A91F8C68D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A91F8C7820, 16 bytes long.
 Data: <H &#140; &#169;           > 48 04 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A91F8C1730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A91F8C77D0, 16 bytes long.
 Data: <  &#140; &#169;           > 20 04 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A91F8C7960, 16 bytes long.
 Data: <&#248; &#140; &#169;           > F8 03 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A91F8C7C80, 16 bytes long.
 Data: <&#208; &#140; &#169;           > D0 03 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A91F8C7A00, 16 bytes long.
 Data: <&#168; &#140; &#169;           > A8 03 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A91F8C7140, 16 bytes long.
 Data: <  &#140; &#169;           > 80 03 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A91F8C7000, 16 bytes long.
 Data: <X &#140; &#169;           > 58 03 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A91F8C1F10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A91F8C7870, 16 bytes long.
 Data: <0 &#140; &#169;           > 30 03 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A91F8C0330, 320 bytes long.
 Data: <px&#140; &#169;     &#140; &#169;   > 70 78 8C 1F A9 01 00 00 10 1F 8C 1F A9 01 00 00 
{276} normal block at 0x000001A91F8C78C0, 16 bytes long.
 Data: <&#208; &#140; &#169;           > D0 7F 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A91F8C6FB0, 16 bytes long.
 Data: <&#168; &#140; &#169;           > A8 7F 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A91F8C1B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A91F8C75F0, 16 bytes long.
 Data: <  &#140; &#169;           > 80 7F 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A91F8C1790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A91F8C7230, 16 bytes long.
 Data: <&#200;~&#140; &#169;           > C8 7E 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A91F8C7320, 16 bytes long.
 Data: <&#160;~&#140; &#169;           > A0 7E 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A91F8C7AF0, 16 bytes long.
 Data: <x~&#140; &#169;           > 78 7E 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A91F8C7C30, 16 bytes long.
 Data: <P~&#140; &#169;           > 50 7E 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A91F8C7A50, 16 bytes long.
 Data: <(~&#140; &#169;           > 28 7E 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A91F8C7AA0, 16 bytes long.
 Data: < ~&#140; &#169;           > 00 7E 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A91F8C7910, 16 bytes long.
 Data: <`h&#140; &#169;           > 60 68 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A91F8C6860, 40 bytes long.
 Data: < y&#140; &#169;   &#176;l~!&#169;   > 10 79 8C 1F A9 01 00 00 B0 6C 7E 21 A9 01 00 00 
{262} normal block at 0x000001A91F8C71E0, 16 bytes long.
 Data: <&#224;}&#140; &#169;           > E0 7D 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A91F8C7BE0, 16 bytes long.
 Data: <&#184;}&#140; &#169;           > B8 7D 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A91F8C1C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A91F8C75A0, 16 bytes long.
 Data: < }&#140; &#169;           > 90 7D 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A91F8C7D90, 992 bytes long.
 Data: <&#160;u&#140; &#169;   p &#140; &#169;   > A0 75 8C 1F A9 01 00 00 70 1C 8C 1F A9 01 00 00 
{94} normal block at 0x000001A91F8C1910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A91F8C1220, 16 bytes long.
 Data: <Pl&#140; &#169;           > 50 6C 8C 1F A9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A91F8C6C50, 40 bytes long.
 Data: <  &#140; &#169;     &#140; &#169;   > 20 12 8C 1F A9 01 00 00 10 19 8C 1F A9 01 00 00 
{71} normal block at 0x000001A91F8C0AA0, 16 bytes long.
 Data: < &#234;&#204; &#247;           > 80 EA CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A91F8C0E10, 16 bytes long.
 Data: <@&#233;&#204; &#247;           > 40 E9 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A91F8C1400, 16 bytes long.
 Data: <&#248;W&#201; &#247;           > F8 57 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A91F8C0AF0, 16 bytes long.
 Data: <&#216;W&#201; &#247;           > D8 57 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A91F8C13B0, 16 bytes long.
 Data: <P &#201; &#247;           > 50 04 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A91F8C1180, 16 bytes long.
 Data: <0 &#201; &#247;           > 30 04 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A91F8C0640, 16 bytes long.
 Data: <&#224; &#201; &#247;           > E0 02 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A91F8C12C0, 16 bytes long.
 Data: <  &#201; &#247;           > 10 04 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A91F8C06E0, 16 bytes long.
 Data: <p &#201; &#247;           > 70 04 C9 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A91F8C08C0, 16 bytes long.
 Data: < &#192;&#199; &#247;           > 18 C0 C7 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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