Task 38699098

Name test_336-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND8973_0
Workunit 31639535
Created 3 Nov 2026, 14:06:34 UTC
Sent 3 Nov 2026, 14:06:35 UTC
Report deadline 8 Nov 2026, 14:06:35 UTC
Received 3 Nov 2026, 19:35:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 38 min 19 sec
CPU time 1 hours 28 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.30 MB
Peak swap size 2.31 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:57:29 (7696): wrapper (7.9.26016): starting
18:57:29 (7696): 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
18:57:32 (7696): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:57:32 (7696): 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\0\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\0\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
20:33:24 (7696): C:/Windows/system32/cmd.exe exited; CPU time 5311.781250
20:33:24 (7696): 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: 65153675 bytes.
Dumping objects ->
{3835193} normal block at 0x0000026DB825AE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000026DB825AF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000026DB825B840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835160} normal block at 0x0000026DB683DF80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x0000026DB683E140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835118} normal block at 0x0000026DB82A4660, 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) : {3835105} normal block at 0x0000026DB6837B20, 8 bytes long.
 Data: <  u&#182;m   > 00 00 75 B6 6D 02 00 00 
{3833963} normal block at 0x0000026DB6837A80, 8 bytes long.
 Data: < &#134;+&#184;m   > 80 86 2B B8 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026DB6841070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026DB68440C0, 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 0x0000026DB6842150, 16 bytes long.
 Data: < 7&#132;&#182;m           > 98 37 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026DB68423D0, 16 bytes long.
 Data: <p7&#132;&#182;m           > 70 37 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026DB683CD50, 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 0x0000026DB6842E70, 16 bytes long.
 Data: <H7&#132;&#182;m           > 48 37 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026DB6842D30, 16 bytes long.
 Data: < 7&#132;&#182;m           > 20 37 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026DB6842C90, 16 bytes long.
 Data: <&#248;6&#132;&#182;m           > F8 36 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026DB6842100, 16 bytes long.
 Data: <&#208;6&#132;&#182;m           > D0 36 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026DB683DD50, 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 0x0000026DB6842D80, 16 bytes long.
 Data: <H &#132;&#182;m           > 48 1F 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026DB683C450, 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 0x0000026DB6842330, 16 bytes long.
 Data: <  &#132;&#182;m           > 20 1F 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026DB6842B50, 16 bytes long.
 Data: <&#248; &#132;&#182;m           > F8 1E 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026DB68421F0, 16 bytes long.
 Data: <&#208; &#132;&#182;m           > D0 1E 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026DB6842B00, 16 bytes long.
 Data: <&#168; &#132;&#182;m           > A8 1E 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026DB6842C40, 16 bytes long.
 Data: <  &#132;&#182;m           > 80 1E 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026DB68420B0, 16 bytes long.
 Data: <X &#132;&#182;m           > 58 1E 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026DB683C270, 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 0x0000026DB6843000, 16 bytes long.
 Data: <0 &#132;&#182;m           > 30 1E 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026DB6841E30, 320 bytes long.
 Data: < 0&#132;&#182;m   p&#194; &#182;m   > 00 30 84 B6 6D 02 00 00 70 C2 83 B6 6D 02 00 00 
{277} normal block at 0x0000026DB6842AB0, 16 bytes long.
 Data: <&#176;6&#132;&#182;m           > B0 36 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026DB6842A10, 16 bytes long.
 Data: < 6&#132;&#182;m           > 88 36 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026DB683CAB0, 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 0x0000026DB6842CE0, 16 bytes long.
 Data: <`6&#132;&#182;m           > 60 36 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026DB683C390, 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 0x0000026DB6842970, 16 bytes long.
 Data: <&#168;5&#132;&#182;m           > A8 35 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026DB6842920, 16 bytes long.
 Data: < 5&#132;&#182;m           > 80 35 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026DB68428D0, 16 bytes long.
 Data: <X5&#132;&#182;m           > 58 35 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026DB6842F10, 16 bytes long.
 Data: <05&#132;&#182;m           > 30 35 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026DB6842880, 16 bytes long.
 Data: < 5&#132;&#182;m           > 08 35 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026DB68427E0, 16 bytes long.
 Data: <&#224;4&#132;&#182;m           > E0 34 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026DB6842740, 16 bytes long.
 Data: <p&#220; &#182;m           > 70 DC 83 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026DB683DC70, 40 bytes long.
 Data: <@'&#132;&#182;m   `F*&#184;m   > 40 27 84 B6 6D 02 00 00 60 46 2A B8 6D 02 00 00 
{263} normal block at 0x0000026DB6842E20, 16 bytes long.
 Data: <&#192;4&#132;&#182;m           > C0 34 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026DB6842DD0, 16 bytes long.
 Data: < 4&#132;&#182;m           > 98 34 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026DB683CC90, 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 0x0000026DB6842650, 16 bytes long.
 Data: <p4&#132;&#182;m           > 70 34 84 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026DB6843470, 992 bytes long.
 Data: <P&&#132;&#182;m    &#204; &#182;m   > 50 26 84 B6 6D 02 00 00 90 CC 83 B6 6D 02 00 00 
{95} normal block at 0x0000026DB683CBD0, 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 0x0000026DB6838070, 16 bytes long.
 Data: < &#226; &#182;m           > 90 E2 83 B6 6D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026DB683E290, 40 bytes long.
 Data: <p  &#182;m   &#208;&#203; &#182;m   > 70 80 83 B6 6D 02 00 00 D0 CB 83 B6 6D 02 00 00 
{72} normal block at 0x0000026DB68373F0, 16 bytes long.
 Data: < &#234;&#223; &#246;           > 80 EA DF 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026DB6837E90, 16 bytes long.
 Data: <@&#233;&#223; &#246;           > 40 E9 DF 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026DB6837E40, 16 bytes long.
 Data: <&#248;W&#220; &#246;           > F8 57 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026DB6837FD0, 16 bytes long.
 Data: <&#216;W&#220; &#246;           > D8 57 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026DB6837D50, 16 bytes long.
 Data: <P &#220; &#246;           > 50 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026DB6837300, 16 bytes long.
 Data: <0 &#220; &#246;           > 30 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026DB6837DA0, 16 bytes long.
 Data: <&#224; &#220; &#246;           > E0 02 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026DB6837800, 16 bytes long.
 Data: <  &#220; &#246;           > 10 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026DB68374E0, 16 bytes long.
 Data: <p &#220; &#246;           > 70 04 DC 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026DB6837990, 16 bytes long.
 Data: < &#192;&#218; &#246;           > 18 C0 DA 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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