Task 38676180

Name test_744-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND0042_0
Workunit 31618108
Created 26 Oct 2026, 10:31:23 UTC
Sent 26 Oct 2026, 10:31:27 UTC
Report deadline 31 Oct 2026, 10:31:27 UTC
Received 26 Oct 2026, 11:41:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 634205
Run time 1 hours 1 min 58 sec
CPU time 1 hours 0 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.04 MB
Peak swap size 12.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
21:40:12 (28548): wrapper (7.9.26016): starting
21:40:12 (28548): 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
21:40:13 (28548): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:40:13 (28548): 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\5\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\5\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
22:40:31 (28548): C:/Windows/system32/cmd.exe exited; CPU time 3602.328125
22:40:31 (28548): 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: 78889423 bytes.
Dumping objects ->
{3835521} normal block at 0x000002AD8735C360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000002AD8735C130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000002AD8735BDB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835488} normal block at 0x000002AD8735C2F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x000002AD8735BCD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835446} normal block at 0x000002AD88FCBC20, 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) : {3835433} normal block at 0x000002AD87332210, 8 bytes long.
 Data: <  0&#135;&#173;   > 00 00 30 87 AD 02 00 00 
{3833971} normal block at 0x000002AD873324E0, 8 bytes long.
 Data: < g &#137;&#173;   > 00 67 05 89 AD 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002AD87326E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002AD87327B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002AD87339020, 16 bytes long.
 Data: < &#148;3&#135;&#173;           > 08 94 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002AD873382B0, 16 bytes long.
 Data: <&#224;&#147;3&#135;&#173;           > E0 93 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002AD87330CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002AD87338A30, 16 bytes long.
 Data: <&#184;&#147;3&#135;&#173;           > B8 93 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AD87338FD0, 16 bytes long.
 Data: < &#147;3&#135;&#173;           > 90 93 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AD87338800, 16 bytes long.
 Data: <h&#147;3&#135;&#173;           > 68 93 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AD87338DA0, 16 bytes long.
 Data: <@&#147;3&#135;&#173;           > 40 93 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AD8732F350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002AD87338AD0, 16 bytes long.
 Data: <x&#185;1&#135;&#173;           > 78 B9 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AD87330E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002AD873389E0, 16 bytes long.
 Data: <P&#185;1&#135;&#173;           > 50 B9 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AD87338260, 16 bytes long.
 Data: <(&#185;1&#135;&#173;           > 28 B9 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AD87338D00, 16 bytes long.
 Data: < &#185;1&#135;&#173;           > 00 B9 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AD87338210, 16 bytes long.
 Data: <&#216;&#184;1&#135;&#173;           > D8 B8 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AD87338B70, 16 bytes long.
 Data: <&#176;&#184;1&#135;&#173;           > B0 B8 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AD87338C10, 16 bytes long.
 Data: < &#184;1&#135;&#173;           > 88 B8 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AD87330800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002AD87338F80, 16 bytes long.
 Data: <`&#184;1&#135;&#173;           > 60 B8 31 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AD8731B860, 320 bytes long.
 Data: <  3&#135;&#173;     3&#135;&#173;   > 80 8F 33 87 AD 02 00 00 00 08 33 87 AD 02 00 00 
{281} normal block at 0x000002AD87338EE0, 16 bytes long.
 Data: < &#147;3&#135;&#173;           > 20 93 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AD87338F30, 16 bytes long.
 Data: <&#248;&#146;3&#135;&#173;           > F8 92 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AD87330620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002AD87338DF0, 16 bytes long.
 Data: <&#208;&#146;3&#135;&#173;           > D0 92 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AD87330BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002AD87338530, 16 bytes long.
 Data: < &#146;3&#135;&#173;           > 18 92 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AD87338350, 16 bytes long.
 Data: <&#240;&#145;3&#135;&#173;           > F0 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AD87338CB0, 16 bytes long.
 Data: <&#200;&#145;3&#135;&#173;           > C8 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AD87338E90, 16 bytes long.
 Data: <&#160;&#145;3&#135;&#173;           > A0 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AD87338C60, 16 bytes long.
 Data: <x&#145;3&#135;&#173;           > 78 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AD87338D50, 16 bytes long.
 Data: <P&#145;3&#135;&#173;           > 50 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AD873383A0, 16 bytes long.
 Data: < &#241;2&#135;&#173;           > 20 F1 32 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AD8732F120, 40 bytes long.
 Data: <&#160;&#131;3&#135;&#173;    &#188;&#252; &#173;   > A0 83 33 87 AD 02 00 00 20 BC FC 88 AD 02 00 00 
{267} normal block at 0x000002AD873384E0, 16 bytes long.
 Data: <0&#145;3&#135;&#173;           > 30 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AD87338490, 16 bytes long.
 Data: < &#145;3&#135;&#173;           > 08 91 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AD87330E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002AD87338620, 16 bytes long.
 Data: <&#224; 3&#135;&#173;           > E0 90 33 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AD873390E0, 992 bytes long.
 Data: < &#134;3&#135;&#173;     3&#135;&#173;   > 20 86 33 87 AD 02 00 00 00 0E 33 87 AD 02 00 00 
{99} normal block at 0x000002AD87330B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002AD87331F40, 16 bytes long.
 Data: <&#208;&#239;2&#135;&#173;           > D0 EF 32 87 AD 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002AD8732EFD0, 40 bytes long.
 Data: <@ 3&#135;&#173;   ` 3&#135;&#173;   > 40 1F 33 87 AD 02 00 00 60 0B 33 87 AD 02 00 00 
{76} normal block at 0x000002AD87331B30, 16 bytes long.
 Data: < &#234;&#229;&#201;&#246;           > 80 EA E5 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002AD873317C0, 16 bytes long.
 Data: <@&#233;&#229;&#201;&#246;           > 40 E9 E5 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002AD87331810, 16 bytes long.
 Data: <&#248;W&#226;&#201;&#246;           > F8 57 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002AD873323A0, 16 bytes long.
 Data: <&#216;W&#226;&#201;&#246;           > D8 57 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002AD87331AE0, 16 bytes long.
 Data: <P &#226;&#201;&#246;           > 50 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AD87332580, 16 bytes long.
 Data: <0 &#226;&#201;&#246;           > 30 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AD873316D0, 16 bytes long.
 Data: <&#224; &#226;&#201;&#246;           > E0 02 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AD87331B80, 16 bytes long.
 Data: <  &#226;&#201;&#246;           > 10 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AD87331720, 16 bytes long.
 Data: <p &#226;&#201;&#246;           > 70 04 E2 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AD87332080, 16 bytes long.
 Data: < &#192;&#224;&#201;&#246;           > 18 C0 E0 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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