Task 38699208

Name test_862-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1403_0
Workunit 31639632
Created 3 Nov 2026, 19:49:45 UTC
Sent 3 Nov 2026, 19:49:47 UTC
Report deadline 8 Nov 2026, 19:49:47 UTC
Received 4 Nov 2026, 11:48:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611392
Run time 1 hours 37 min 36 sec
CPU time 1 hours 28 min 11 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 678.71 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>
11:12:01 (5800): wrapper (7.9.26016): starting
11:12:01 (5800): 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
11:12:03 (5800): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:12:03 (5800): 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
12:47:10 (5800): C:/Windows/system32/cmd.exe exited; CPU time 5291.843750
12:47:10 (5800): 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: 64190111 bytes.
Dumping objects ->
{3835193} normal block at 0x000002D612C7AA70, 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 0x000002D612C7B2C0, 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 0x000002D612C7AE60, 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 0x000002D6110EE7A0, 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 0x000002D6110EE730, 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 0x000002D612CC5630, 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 0x000002D6110E8100, 8 bytes long.
 Data: <    &#214;   > 00 00 0B 11 D6 02 00 00 
{3833963} normal block at 0x000002D6110E7DE0, 8 bytes long.
 Data: <&#224;1&#210; &#214;   > E0 31 D2 12 D6 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D6110F2920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D6110DD0A0, 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 0x000002D6110F40E0, 16 bytes long.
 Data: <HL  &#214;           > 48 4C 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D6110F3960, 16 bytes long.
 Data: < L  &#214;           > 20 4C 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D6110ED190, 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 0x000002D6110F42C0, 16 bytes long.
 Data: <&#248;K  &#214;           > F8 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D6110F4090, 16 bytes long.
 Data: <&#208;K  &#214;           > D0 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D6110F3EB0, 16 bytes long.
 Data: <&#168;K  &#214;           > A8 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D6110F48B0, 16 bytes long.
 Data: < K  &#214;           > 80 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D6110EE110, 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 0x000002D6110F3E60, 16 bytes long.
 Data: <h&#223;  &#214;           > 68 DF 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D6110ED130, 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 0x000002D6110F4360, 16 bytes long.
 Data: <@&#223;  &#214;           > 40 DF 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D6110F3E10, 16 bytes long.
 Data: < &#223;  &#214;           > 18 DF 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D6110F3DC0, 16 bytes long.
 Data: <&#240;&#222;  &#214;           > F0 DE 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D6110F3FF0, 16 bytes long.
 Data: <&#200;&#222;  &#214;           > C8 DE 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D6110F3D70, 16 bytes long.
 Data: <&#160;&#222;  &#214;           > A0 DE 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D6110F3D20, 16 bytes long.
 Data: <x&#222;  &#214;           > 78 DE 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D6110EC650, 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 0x000002D6110F3FA0, 16 bytes long.
 Data: <P&#222;  &#214;           > 50 DE 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D6110EDE50, 320 bytes long.
 Data: <&#160;?  &#214;   P&#198;  &#214;   > A0 3F 0F 11 D6 02 00 00 50 C6 0E 11 D6 02 00 00 
{277} normal block at 0x000002D6110F4270, 16 bytes long.
 Data: <`K  &#214;           > 60 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D6110F41D0, 16 bytes long.
 Data: <8K  &#214;           > 38 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D6110ED070, 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 0x000002D6110F3CD0, 16 bytes long.
 Data: < K  &#214;           > 10 4B 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D6110ECF50, 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 0x000002D6110F3C80, 16 bytes long.
 Data: <XJ  &#214;           > 58 4A 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D6110F4220, 16 bytes long.
 Data: <0J  &#214;           > 30 4A 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D6110F4680, 16 bytes long.
 Data: < J  &#214;           > 08 4A 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D6110F4630, 16 bytes long.
 Data: <&#224;I  &#214;           > E0 49 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D6110F4180, 16 bytes long.
 Data: <&#184;I  &#214;           > B8 49 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D6110F3C30, 16 bytes long.
 Data: < I  &#214;           > 90 49 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D6110F4040, 16 bytes long.
 Data: <&#160;&#224;  &#214;           > A0 E0 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D6110EE0A0, 40 bytes long.
 Data: <@@  &#214;   0V&#204; &#214;   > 40 40 0F 11 D6 02 00 00 30 56 CC 12 D6 02 00 00 
{263} normal block at 0x000002D6110F3BE0, 16 bytes long.
 Data: <pI  &#214;           > 70 49 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D6110F4810, 16 bytes long.
 Data: <HI  &#214;           > 48 49 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D6110ECE90, 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 0x000002D6110F3AA0, 16 bytes long.
 Data: < I  &#214;           > 20 49 0F 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D6110F4920, 992 bytes long.
 Data: <&#160;:  &#214;    &#206;  &#214;   > A0 3A 0F 11 D6 02 00 00 90 CE 0E 11 D6 02 00 00 
{95} normal block at 0x000002D6110EC590, 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 0x000002D6110E80B0, 16 bytes long.
 Data: <&#240;&#225;  &#214;           > F0 E1 0E 11 D6 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D6110EE1F0, 40 bytes long.
 Data: <&#176;   &#214;    &#197;  &#214;   > B0 80 0E 11 D6 02 00 00 90 C5 0E 11 D6 02 00 00 
{72} normal block at 0x000002D6110E8290, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D6110E8560, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D6110E7700, 16 bytes long.
 Data: <&#248;W&#253;&#248;&#246;           > F8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D6110E8510, 16 bytes long.
 Data: <&#216;W&#253;&#248;&#246;           > D8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D6110E77A0, 16 bytes long.
 Data: <P &#253;&#248;&#246;           > 50 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D6110E78E0, 16 bytes long.
 Data: <0 &#253;&#248;&#246;           > 30 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D6110E7C50, 16 bytes long.
 Data: <&#224; &#253;&#248;&#246;           > E0 02 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D6110E8380, 16 bytes long.
 Data: <  &#253;&#248;&#246;           > 10 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D6110E7D90, 16 bytes long.
 Data: <p &#253;&#248;&#246;           > 70 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D6110E79D0, 16 bytes long.
 Data: < &#192;&#251;&#248;&#246;           > 18 C0 FB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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