Task 38685457

Name test_493-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND9048_0
Workunit 31626923
Created 27 Oct 2026, 21:08:49 UTC
Sent 27 Oct 2026, 21:08:54 UTC
Report deadline 1 Nov 2026, 21:08:54 UTC
Received 27 Oct 2026, 23:49:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 26 min 6 sec
CPU time 1 hours 1 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.77 MB
Peak swap size 2.17 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:11:55 (26432): wrapper (7.9.26016): starting
04:11:56 (26432): 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
04:12:31 (26432): Library/usr/bin/tar.exe exited; CPU time 0.062500
04:12:31 (26432): 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
05:56:30 (26432): C:/Windows/system32/cmd.exe exited; CPU time 3703.328125
05:56:30 (26432): 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: 101776677 bytes.
Dumping objects ->
{3835217} normal block at 0x00000119D7220A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000119D7220BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x00000119D7220920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x00000119D7220ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x00000119D7220F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x00000119D7315E90, 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) : {3835128} normal block at 0x00000119D58A8430, 8 bytes long.
 Data: <  &#131;&#213;    > 00 00 83 D5 19 01 00 00 
{3833963} normal block at 0x00000119D58A8200, 8 bytes long.
 Data: <@M:&#215;    > 40 4D 3A D7 19 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000119D58B3EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000119D5896A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000119D58B4F80, 16 bytes long.
 Data: <&#168;q&#139;&#213;            > A8 71 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000119D58B5390, 16 bytes long.
 Data: < q&#139;&#213;            > 80 71 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000119D58AC770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000119D58B5340, 16 bytes long.
 Data: <Xq&#139;&#213;            > 58 71 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000119D58B5890, 16 bytes long.
 Data: <0q&#139;&#213;            > 30 71 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000119D58B5C50, 16 bytes long.
 Data: < q&#139;&#213;            > 08 71 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000119D58B5250, 16 bytes long.
 Data: <&#224;p&#139;&#213;            > E0 70 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000119D58AD540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000119D58B4D00, 16 bytes long.
 Data: <&#232;i&#137;&#213;            > E8 69 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000119D58AC950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000119D58B51B0, 16 bytes long.
 Data: <&#192;i&#137;&#213;            > C0 69 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000119D58B5160, 16 bytes long.
 Data: < i&#137;&#213;            > 98 69 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000119D58B5840, 16 bytes long.
 Data: <pi&#137;&#213;            > 70 69 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000119D58B5AC0, 16 bytes long.
 Data: <Hi&#137;&#213;            > 48 69 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000119D58B5110, 16 bytes long.
 Data: < i&#137;&#213;            > 20 69 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000119D58B4D50, 16 bytes long.
 Data: <&#248;h&#137;&#213;            > F8 68 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000119D58AC8F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000119D58B50C0, 16 bytes long.
 Data: <&#208;h&#137;&#213;            > D0 68 89 D5 19 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000119D58968D0, 320 bytes long.
 Data: <&#192;P&#139;&#213;    &#240;&#200;&#138;&#213;    > C0 50 8B D5 19 01 00 00 F0 C8 8A D5 19 01 00 00 
{277} normal block at 0x00000119D58B5570, 16 bytes long.
 Data: <&#192;p&#139;&#213;            > C0 70 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000119D58B5520, 16 bytes long.
 Data: < p&#139;&#213;            > 98 70 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000119D58ACD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000119D58B4E90, 16 bytes long.
 Data: <pp&#139;&#213;            > 70 70 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000119D58AD130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000119D58B57A0, 16 bytes long.
 Data: <&#184;o&#139;&#213;            > B8 6F 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000119D58B5A20, 16 bytes long.
 Data: < o&#139;&#213;            > 90 6F 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000119D58B57F0, 16 bytes long.
 Data: <ho&#139;&#213;            > 68 6F 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000119D58B56B0, 16 bytes long.
 Data: <@o&#139;&#213;            > 40 6F 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000119D58B5660, 16 bytes long.
 Data: < o&#139;&#213;            > 18 6F 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000119D58B52F0, 16 bytes long.
 Data: <&#240;n&#139;&#213;            > F0 6E 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000119D58B4E40, 16 bytes long.
 Data: < &#218;&#138;&#213;            > 10 DA 8A D5 19 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000119D58ADA10, 40 bytes long.
 Data: <@N&#139;&#213;     ^1&#215;    > 40 4E 8B D5 19 01 00 00 90 5E 31 D7 19 01 00 00 
{263} normal block at 0x00000119D58B4FD0, 16 bytes long.
 Data: <&#208;n&#139;&#213;            > D0 6E 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000119D58B5480, 16 bytes long.
 Data: <&#168;n&#139;&#213;            > A8 6E 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000119D58ACE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000119D58B54D0, 16 bytes long.
 Data: < n&#139;&#213;            > 80 6E 8B D5 19 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000119D58B6E80, 992 bytes long.
 Data: <&#208;T&#139;&#213;    0&#206;&#138;&#213;    > D0 54 8B D5 19 01 00 00 30 CE 8A D5 19 01 00 00 
{95} normal block at 0x00000119D58AD3D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000119D58A77B0, 16 bytes long.
 Data: <`&#219;&#138;&#213;            > 60 DB 8A D5 19 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000119D58ADB60, 40 bytes long.
 Data: <&#176;w&#138;&#213;    &#208;&#211;&#138;&#213;    > B0 77 8A D5 19 01 00 00 D0 D3 8A D5 19 01 00 00 
{72} normal block at 0x00000119D58A7C10, 16 bytes long.
 Data: < &#234;&#228;&#254;&#247;           > 80 EA E4 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000119D58A7EE0, 16 bytes long.
 Data: <@&#233;&#228;&#254;&#247;           > 40 E9 E4 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000119D58A8520, 16 bytes long.
 Data: <&#248;W&#225;&#254;&#247;           > F8 57 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000119D58A8160, 16 bytes long.
 Data: <&#216;W&#225;&#254;&#247;           > D8 57 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000119D58A84D0, 16 bytes long.
 Data: <P &#225;&#254;&#247;           > 50 04 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000119D58A8340, 16 bytes long.
 Data: <0 &#225;&#254;&#247;           > 30 04 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000119D58A7D00, 16 bytes long.
 Data: <&#224; &#225;&#254;&#247;           > E0 02 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000119D58A8110, 16 bytes long.
 Data: <  &#225;&#254;&#247;           > 10 04 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000119D58A8480, 16 bytes long.
 Data: <p &#225;&#254;&#247;           > 70 04 E1 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000119D58A85C0, 16 bytes long.
 Data: < &#192;&#223;&#254;&#247;           > 18 C0 DF FE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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