Task 38687541

Name test_553-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND0583_0
Workunit 31628927
Created 28 Oct 2026, 8:22:37 UTC
Sent 28 Oct 2026, 8:22:40 UTC
Report deadline 2 Nov 2026, 8:22:40 UTC
Received 28 Oct 2026, 15:21:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653122
Run time 25 min 9 sec
CPU time 22 min 9 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 47,850.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.14 MB
Peak swap size 9.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:57:56 (38728): wrapper (7.9.26016): starting
15:57:56 (38728): 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
15:57:57 (38728): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:57:57 (38728): 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\10\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\10\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
16:21:31 (38728): C:/Windows/system32/cmd.exe exited; CPU time 1329.843750
16:21:31 (38728): 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: 28288007 bytes.
Dumping objects ->
{3835202} normal block at 0x000002B9115DF4E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002B9115DF080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002B9115DEAD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000002B9115DEFA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000002B90F8D4940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000002B911629910, 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) : {3835114} normal block at 0x000002B90F8CF520, 8 bytes long.
 Data: <  &#204; &#185;   > 00 00 CC 0F B9 02 00 00 
{3833965} normal block at 0x000002B90F8CED00, 8 bytes long.
 Data: <`&#235;&#154; &#185;   > 60 EB 9A 0F B9 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B90F8D0D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B90F8C6AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002B90F8D6430, 16 bytes long.
 Data: <xU  &#185;           > 78 55 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B90F8D6110, 16 bytes long.
 Data: <PU  &#185;           > 50 55 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B90F8CDAD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002B90F8D6480, 16 bytes long.
 Data: <(U  &#185;           > 28 55 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B90F8D5CB0, 16 bytes long.
 Data: < U  &#185;           > 00 55 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B90F8D63E0, 16 bytes long.
 Data: <&#216;T  &#185;           > D8 54 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B90F8D64D0, 16 bytes long.
 Data: <&#176;T  &#185;           > B0 54 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B90F8D4E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002B90F8D5EE0, 16 bytes long.
 Data: <&#168;&#249;&#139; &#185;           > A8 F9 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B90F8CD470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002B90F8D5BC0, 16 bytes long.
 Data: < &#249;&#139; &#185;           > 80 F9 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B90F8D5D50, 16 bytes long.
 Data: <X&#249;&#139; &#185;           > 58 F9 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B90F8D6390, 16 bytes long.
 Data: <0&#249;&#139; &#185;           > 30 F9 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B90F8D61B0, 16 bytes long.
 Data: < &#249;&#139; &#185;           > 08 F9 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B90F8D6200, 16 bytes long.
 Data: <&#224;&#248;&#139; &#185;           > E0 F8 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B90F8D60C0, 16 bytes long.
 Data: <&#184;&#248;&#139; &#185;           > B8 F8 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B90F8CD530, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002B90F8D6020, 16 bytes long.
 Data: < &#248;&#139; &#185;           > 90 F8 8B 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B90F8BF890, 320 bytes long.
 Data: < `  &#185;   0&#213;&#140; &#185;   > 20 60 8D 0F B9 02 00 00 30 D5 8C 0F B9 02 00 00 
{278} normal block at 0x000002B90F8D5940, 16 bytes long.
 Data: < T  &#185;           > 90 54 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B90F8D5DA0, 16 bytes long.
 Data: <hT  &#185;           > 68 54 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B90F8CD590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002B90F8D65C0, 16 bytes long.
 Data: <@T  &#185;           > 40 54 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B90F8CDC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002B90F8D5FD0, 16 bytes long.
 Data: < S  &#185;           > 88 53 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B90F8D5AD0, 16 bytes long.
 Data: <`S  &#185;           > 60 53 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B90F8D6340, 16 bytes long.
 Data: <8S  &#185;           > 38 53 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B90F8D58F0, 16 bytes long.
 Data: < S  &#185;           > 10 53 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B90F8D6250, 16 bytes long.
 Data: <&#232;R  &#185;           > E8 52 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B90F8CEC10, 16 bytes long.
 Data: <&#192;R  &#185;           > C0 52 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B90F8CEA30, 16 bytes long.
 Data: <&#224;K  &#185;           > E0 4B 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B90F8D4BE0, 40 bytes long.
 Data: <0&#234;&#140; &#185;     b &#185;   > 30 EA 8C 0F B9 02 00 00 10 99 62 11 B9 02 00 00 
{264} normal block at 0x000002B90F8CE990, 16 bytes long.
 Data: <&#160;R  &#185;           > A0 52 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B90F8CE8F0, 16 bytes long.
 Data: <xR  &#185;           > 78 52 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B90F8CD4D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002B90F8CF840, 16 bytes long.
 Data: <PR  &#185;           > 50 52 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B90F8D5250, 992 bytes long.
 Data: <@&#248;&#140; &#185;   &#208;&#212;&#140; &#185;   > 40 F8 8C 0F B9 02 00 00 D0 D4 8C 0F B9 02 00 00 
{96} normal block at 0x000002B90F8CDA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002B90F8CF6B0, 16 bytes long.
 Data: < J  &#185;           > 20 4A 8D 0F B9 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002B90F8D4A20, 40 bytes long.
 Data: <&#176;&#246;&#140; &#185;   p&#218;&#140; &#185;   > B0 F6 8C 0F B9 02 00 00 70 DA 8C 0F B9 02 00 00 
{73} normal block at 0x000002B90F8CEB20, 16 bytes long.
 Data: < &#234;7w&#247;           > 80 EA 37 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B90F8CE9E0, 16 bytes long.
 Data: <@&#233;7w&#247;           > 40 E9 37 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B90F8CF390, 16 bytes long.
 Data: <&#248;W4w&#247;           > F8 57 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B90F8CEAD0, 16 bytes long.
 Data: <&#216;W4w&#247;           > D8 57 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B90F8CF250, 16 bytes long.
 Data: <P 4w&#247;           > 50 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B90F8CEDA0, 16 bytes long.
 Data: <0 4w&#247;           > 30 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B90F8CE940, 16 bytes long.
 Data: <&#224; 4w&#247;           > E0 02 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B90F8CF110, 16 bytes long.
 Data: <  4w&#247;           > 10 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B90F8CF4D0, 16 bytes long.
 Data: <p 4w&#247;           > 70 04 34 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B90F8CEF80, 16 bytes long.
 Data: < &#192;2w&#247;           > 18 C0 32 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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