Task 38666173

Name test_922-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND9923_1
Workunit 31608898
Created 25 Oct 2026, 2:09:36 UTC
Sent 25 Oct 2026, 2:29:27 UTC
Report deadline 30 Oct 2026, 2:29:27 UTC
Received 25 Oct 2026, 5:43:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628942
Run time 1 hours 2 min 49 sec
CPU time 46 min 27 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,879.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 661.44 MB
Peak swap size 2.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:39:52 (11768): wrapper (7.9.26016): starting
01:39:52 (11768): 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
01:40:13 (11768): Library/usr/bin/tar.exe exited; CPU time 0.062500
01:40:13 (11768): 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
02:43:09 (11768): C:/Windows/system32/cmd.exe exited; CPU time 2787.515625
02:43:09 (11768): 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: 46378283 bytes.
Dumping objects ->
{3835273} normal block at 0x000001FD36A1A470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001FD36A1B200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001FD36A1AE10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001FD36A1B120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001FD34FA2620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001FD369BF450, 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) : {3835185} normal block at 0x000001FD34F9B370, 8 bytes long.
 Data: <  &#247;4&#253;   > 00 00 F7 34 FD 01 00 00 
{3833957} normal block at 0x000001FD34F9BAF0, 8 bytes long.
 Data: < &#234; 5&#253;   > 10 EA 07 35 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FD34F8F900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD34F9EF40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FD34FA51D0, 16 bytes long.
 Data: < \&#250;4&#253;           > 98 5C FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD34FA57C0, 16 bytes long.
 Data: <p\&#250;4&#253;           > 70 5C FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD34F9F390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FD34FA54A0, 16 bytes long.
 Data: <H\&#250;4&#253;           > 48 5C FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD34FA4FA0, 16 bytes long.
 Data: < \&#250;4&#253;           > 20 5C FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD34FA5770, 16 bytes long.
 Data: <&#248;[&#250;4&#253;           > F8 5B FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD34FA5860, 16 bytes long.
 Data: <&#208;[&#250;4&#253;           > D0 5B FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD34FA23F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FD34FA4DC0, 16 bytes long.
 Data: < &#180;&#248;4&#253;           > 08 B4 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD34F9F2D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FD34FA5450, 16 bytes long.
 Data: <&#224;&#179;&#248;4&#253;           > E0 B3 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD34FA4D20, 16 bytes long.
 Data: <&#184;&#179;&#248;4&#253;           > B8 B3 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD34FA4FF0, 16 bytes long.
 Data: < &#179;&#248;4&#253;           > 90 B3 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD34FA5220, 16 bytes long.
 Data: <h&#179;&#248;4&#253;           > 68 B3 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD34FA4BE0, 16 bytes long.
 Data: <@&#179;&#248;4&#253;           > 40 B3 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD34FA4D70, 16 bytes long.
 Data: < &#179;&#248;4&#253;           > 18 B3 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD34F9F8D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FD34FA4E60, 16 bytes long.
 Data: <&#240;&#178;&#248;4&#253;           > F0 B2 F8 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD34F8B2F0, 320 bytes long.
 Data: <`N&#250;4&#253;   &#208;&#248;&#249;4&#253;   > 60 4E FA 34 FD 01 00 00 D0 F8 F9 34 FD 01 00 00 
{274} normal block at 0x000001FD34FA4CD0, 16 bytes long.
 Data: <&#176;[&#250;4&#253;           > B0 5B FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD34FA53B0, 16 bytes long.
 Data: < [&#250;4&#253;           > 88 5B FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD34F9FE70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FD34FA4E10, 16 bytes long.
 Data: <`[&#250;4&#253;           > 60 5B FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD34F9F330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FD34FA5680, 16 bytes long.
 Data: <&#168;Z&#250;4&#253;           > A8 5A FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD34FA4F50, 16 bytes long.
 Data: < Z&#250;4&#253;           > 80 5A FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD34FA4F00, 16 bytes long.
 Data: <XZ&#250;4&#253;           > 58 5A FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD34FA4A00, 16 bytes long.
 Data: <0Z&#250;4&#253;           > 30 5A FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD34FA4EB0, 16 bytes long.
 Data: < Z&#250;4&#253;           > 08 5A FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD34FA4C80, 16 bytes long.
 Data: <&#224;Y&#250;4&#253;           > E0 59 FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD34FA5400, 16 bytes long.
 Data: < #&#250;4&#253;           > 80 23 FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD34FA2380, 40 bytes long.
 Data: < T&#250;4&#253;   P&#244;&#155;6&#253;   > 00 54 FA 34 FD 01 00 00 50 F4 9B 36 FD 01 00 00 
{260} normal block at 0x000001FD34FA5180, 16 bytes long.
 Data: <&#192;Y&#250;4&#253;           > C0 59 FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD34FA5130, 16 bytes long.
 Data: < Y&#250;4&#253;           > 98 59 FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FD34F9F210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FD34FA4B90, 16 bytes long.
 Data: <pY&#250;4&#253;           > 70 59 FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FD34FA5970, 992 bytes long.
 Data: < K&#250;4&#253;    &#242;&#249;4&#253;   > 90 4B FA 34 FD 01 00 00 10 F2 F9 34 FD 01 00 00 
{92} normal block at 0x000001FD34F9F810, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FD34F9BF00, 16 bytes long.
 Data: <P!&#250;4&#253;           > 50 21 FA 34 FD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FD34FA2150, 40 bytes long.
 Data: < &#191;&#249;4&#253;    &#248;&#249;4&#253;   > 00 BF F9 34 FD 01 00 00 10 F8 F9 34 FD 01 00 00 
{69} normal block at 0x000001FD34F9B730, 16 bytes long.
 Data: < &#234;&#179;&#249;&#246;           > 80 EA B3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD34F9B910, 16 bytes long.
 Data: <@&#233;&#179;&#249;&#246;           > 40 E9 B3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD34F9BD20, 16 bytes long.
 Data: <&#248;W&#176;&#249;&#246;           > F8 57 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD34F9BEB0, 16 bytes long.
 Data: <&#216;W&#176;&#249;&#246;           > D8 57 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD34F9BC80, 16 bytes long.
 Data: <P &#176;&#249;&#246;           > 50 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD34F9B320, 16 bytes long.
 Data: <0 &#176;&#249;&#246;           > 30 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD34F9B6E0, 16 bytes long.
 Data: <&#224; &#176;&#249;&#246;           > E0 02 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD34F9B500, 16 bytes long.
 Data: <  &#176;&#249;&#246;           > 10 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD34F9B9B0, 16 bytes long.
 Data: <p &#176;&#249;&#246;           > 70 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD34F9B780, 16 bytes long.
 Data: < &#192;&#174;&#249;&#246;           > 18 C0 AE F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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