Task 38669362

Name test_618-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND7050_0
Workunit 31611720
Created 25 Oct 2026, 14:21:10 UTC
Sent 25 Oct 2026, 14:21:15 UTC
Report deadline 30 Oct 2026, 14:21:15 UTC
Received 25 Oct 2026, 19:33:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630490
Run time 3 hours 19 min 28 sec
CPU time 3 hours 19 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,150.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 859.90 MB
Peak swap size 3.71 GB
Peak disk usage 4.06 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
16:54:09 (21784): wrapper (7.9.26016): starting
16:54:09 (21784): 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
16:54:28 (21784): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:54:28 (21784): 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
20:32:58 (21784): C:/Windows/system32/cmd.exe exited; CPU time 11968.671875
20:32:58 (21784): 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: 259131379 bytes.
Dumping objects ->
{3844474} normal block at 0x000001C69B551560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3844463} normal block at 0x000001C69B550D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3844452} normal block at 0x000001C69B551090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3844441} normal block at 0x000001C69B5516B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3844430} normal block at 0x000001C69B551480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3844399} normal block at 0x000001C69B724A00, 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) : {3844386} normal block at 0x000001C6998FDE90, 8 bytes long.
 Data: <  2&#155;&#198;   > 00 00 32 9B C6 01 00 00 
{3842911} normal block at 0x000001C6998FE660, 8 bytes long.
 Data: <p&#233;&#156; &#198;   > 70 E9 9C 99 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001C6998EDDF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001C6998E7790, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001C6998FE3E0, 16 bytes long.
 Data: < &#241;  &#198;           > 98 F1 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C6998FE8E0, 16 bytes long.
 Data: <p&#241;  &#198;           > 70 F1 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C6998FFF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001C6998FE340, 16 bytes long.
 Data: <H&#241;  &#198;           > 48 F1 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C6998FE2F0, 16 bytes long.
 Data: < &#241;  &#198;           > 20 F1 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C6998FE2A0, 16 bytes long.
 Data: <&#248;&#240;  &#198;           > F8 F0 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C6998FDE40, 16 bytes long.
 Data: <&#208;&#240;  &#198;           > D0 F0 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C6998F9750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001C6998FE840, 16 bytes long.
 Data: <&#168;&#235;  &#198;           > A8 EB 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C6998FF6A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001C6998FDDA0, 16 bytes long.
 Data: < &#235;  &#198;           > 80 EB 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6998FE160, 16 bytes long.
 Data: <X&#235;  &#198;           > 58 EB 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6998FDD50, 16 bytes long.
 Data: <0&#235;  &#198;           > 30 EB 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6998FDD00, 16 bytes long.
 Data: < &#235;  &#198;           > 08 EB 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6998FE110, 16 bytes long.
 Data: <&#224;&#234;  &#198;           > E0 EA 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C6998FE9D0, 16 bytes long.
 Data: <&#184;&#234;  &#198;           > B8 EA 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C6998F63F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001C6998FE200, 16 bytes long.
 Data: < &#234;  &#198;           > 90 EA 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C6998FEA90, 320 bytes long.
 Data: < &#226;  &#198;   &#240;c  &#198;   > 00 E2 8F 99 C6 01 00 00 F0 63 8F 99 C6 01 00 00 
{282} normal block at 0x000001C6998FDCB0, 16 bytes long.
 Data: <&#176;&#240;  &#198;           > B0 F0 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6998FE930, 16 bytes long.
 Data: < &#240;  &#198;           > 88 F0 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C6998F6510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001C6998FE610, 16 bytes long.
 Data: <`&#240;  &#198;           > 60 F0 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C6998F6750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001C6998FE7F0, 16 bytes long.
 Data: <&#168;&#239;  &#198;           > A8 EF 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6998FEA20, 16 bytes long.
 Data: < &#239;  &#198;           > 80 EF 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6998FDF30, 16 bytes long.
 Data: <X&#239;  &#198;           > 58 EF 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C6998FDC10, 16 bytes long.
 Data: <0&#239;  &#198;           > 30 EF 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6998FDDF0, 16 bytes long.
 Data: < &#239;  &#198;           > 08 EF 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C6998FDFD0, 16 bytes long.
 Data: <&#224;&#238;  &#198;           > E0 EE 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C6998FE7A0, 16 bytes long.
 Data: <&#208;&#154;  &#198;           > D0 9A 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C6998F9AD0, 40 bytes long.
 Data: <&#160;&#231;  &#198;    Jr&#155;&#198;   > A0 E7 8F 99 C6 01 00 00 00 4A 72 9B C6 01 00 00 
{268} normal block at 0x000001C6998FE750, 16 bytes long.
 Data: <&#192;&#238;  &#198;           > C0 EE 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6998FE070, 16 bytes long.
 Data: < &#238;  &#198;           > 98 EE 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C6998F6690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001C6998FE0C0, 16 bytes long.
 Data: <p&#238;  &#198;           > 70 EE 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C6998FEE70, 992 bytes long.
 Data: <&#192;&#224;  &#198;    f  &#198;   > C0 E0 8F 99 C6 01 00 00 90 66 8F 99 C6 01 00 00 
{100} normal block at 0x000001C6998F5E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001C6998EE760, 16 bytes long.
 Data: < &#149;  &#198;           > 90 95 8F 99 C6 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001C6998F9590, 40 bytes long.
 Data: <`&#231;&#142; &#198;   P^  &#198;   > 60 E7 8E 99 C6 01 00 00 50 5E 8F 99 C6 01 00 00 
{77} normal block at 0x000001C6998EF340, 16 bytes long.
 Data: < &#234;&#188;&#175;&#246;           > 80 EA BC AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C6998EE670, 16 bytes long.
 Data: <@&#233;&#188;&#175;&#246;           > 40 E9 BC AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C6998EEDA0, 16 bytes long.
 Data: <&#248;W&#185;&#175;&#246;           > F8 57 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C6998EEAD0, 16 bytes long.
 Data: <&#216;W&#185;&#175;&#246;           > D8 57 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C6998EF480, 16 bytes long.
 Data: <P &#185;&#175;&#246;           > 50 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C6998EF110, 16 bytes long.
 Data: <0 &#185;&#175;&#246;           > 30 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C6998EF0C0, 16 bytes long.
 Data: <&#224; &#185;&#175;&#246;           > E0 02 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C6998EED00, 16 bytes long.
 Data: <  &#185;&#175;&#246;           > 10 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C6998EEA80, 16 bytes long.
 Data: <p &#185;&#175;&#246;           > 70 04 B9 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C6998EECB0, 16 bytes long.
 Data: < &#192;&#183;&#175;&#246;           > 18 C0 B7 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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