Task 38661250

Name test_923-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4865_0
Workunit 31604678
Created 24 Oct 2026, 15:27:41 UTC
Sent 24 Oct 2026, 15:33:26 UTC
Report deadline 29 Oct 2026, 15:33:26 UTC
Received 24 Oct 2026, 15:51:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652400
Run time 16 min 30 sec
CPU time 15 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.16 MB
Peak swap size 8.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:34:45 (28316): wrapper (7.9.26016): starting
17:34:45 (28316): 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
17:34:46 (28316): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:34:46 (28316): 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
17:50:35 (28316): C:/Windows/system32/cmd.exe exited; CPU time 907.437500
17:50:35 (28316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 17073029 bytes.
Dumping objects ->
{3835229} normal block at 0x000001822CFB4180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001822CFB42D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001822CFB4110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001822CFB4260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001822CFB40A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001822EDFAFE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001822EE5C880, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835140} normal block at 0x000001822CFAD040, 8 bytes long.
 Data: <  P-&#130;   > 00 00 50 2D 82 01 00 00 
{3834544} normal block at 0x000001822EE5C3B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001822CFACCD0, 8 bytes long.
 Data: <  &#234;.&#130;   > 80 0E EA 2E 82 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001822CFAEED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001822CF9F280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001822CFB2C80, 16 bytes long.
 Data: <H<&#251;,&#130;           > 48 3C FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001822CFB2E10, 16 bytes long.
 Data: < <&#251;,&#130;           > 20 3C FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001822CFAE6C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001822CFB2C30, 16 bytes long.
 Data: <&#248;;&#251;,&#130;           > F8 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001822CFB3590, 16 bytes long.
 Data: <&#208;;&#251;,&#130;           > D0 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001822CFB36D0, 16 bytes long.
 Data: <&#168;;&#251;,&#130;           > A8 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001822CFB2CD0, 16 bytes long.
 Data: < ;&#251;,&#130;           > 80 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001822CFB3EE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001822CFB31D0, 16 bytes long.
 Data: <&#200; &#250;,&#130;           > C8 8F FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001822CFAE300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001822CFB2D20, 16 bytes long.
 Data: <&#160; &#250;,&#130;           > A0 8F FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001822CFB3540, 16 bytes long.
 Data: <x &#250;,&#130;           > 78 8F FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001822CFB2FA0, 16 bytes long.
 Data: <P &#250;,&#130;           > 50 8F FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001822CFB34A0, 16 bytes long.
 Data: <( &#250;,&#130;           > 28 8F FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001822CFB3680, 16 bytes long.
 Data: <  &#250;,&#130;           > 00 8F FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001822CFB3360, 16 bytes long.
 Data: <&#216;&#142;&#250;,&#130;           > D8 8E FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001822CFADC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001822CFB2AA0, 16 bytes long.
 Data: <&#176;&#142;&#250;,&#130;           > B0 8E FA 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001822CFA8EB0, 320 bytes long.
 Data: <&#160;*&#251;,&#130;   @&#220;&#250;,&#130;   > A0 2A FB 2C 82 01 00 00 40 DC FA 2C 82 01 00 00 
{275} normal block at 0x000001822CFB2960, 16 bytes long.
 Data: <`;&#251;,&#130;           > 60 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001822CFB3130, 16 bytes long.
 Data: <8;&#251;,&#130;           > 38 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001822CFAE4E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001822CFB2E60, 16 bytes long.
 Data: < ;&#251;,&#130;           > 10 3B FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001822CFAE2A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001822CFB2BE0, 16 bytes long.
 Data: <X:&#251;,&#130;           > 58 3A FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001822CFB3270, 16 bytes long.
 Data: <0:&#251;,&#130;           > 30 3A FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001822CFB2A50, 16 bytes long.
 Data: < :&#251;,&#130;           > 08 3A FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001822CFB38B0, 16 bytes long.
 Data: <&#224;9&#251;,&#130;           > E0 39 FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001822CFB2DC0, 16 bytes long.
 Data: <&#184;9&#251;,&#130;           > B8 39 FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001822CFB34F0, 16 bytes long.
 Data: < 9&#251;,&#130;           > 90 39 FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001822CFB2EB0, 16 bytes long.
 Data: <&#192;&#223;&#249;,&#130;           > C0 DF F9 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001822CF9DFC0, 40 bytes long.
 Data: <&#176;.&#251;,&#130;   &#224;&#175;&#223;.&#130;   > B0 2E FB 2C 82 01 00 00 E0 AF DF 2E 82 01 00 00 
{261} normal block at 0x000001822CFB3720, 16 bytes long.
 Data: <p9&#251;,&#130;           > 70 39 FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001822CFB3400, 16 bytes long.
 Data: <H9&#251;,&#130;           > 48 39 FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001822CFADDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001822CFB3450, 16 bytes long.
 Data: < 9&#251;,&#130;           > 20 39 FB 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001822CFB3920, 992 bytes long.
 Data: <P4&#251;,&#130;   &#192;&#221;&#250;,&#130;   > 50 34 FB 2C 82 01 00 00 C0 DD FA 2C 82 01 00 00 
{93} normal block at 0x000001822CFAE0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001822CFACFA0, 16 bytes long.
 Data: <&#208;&#198;&#249;,&#130;           > D0 C6 F9 2C 82 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001822CF9C6D0, 40 bytes long.
 Data: <&#160;&#207;&#250;,&#130;   &#192;&#224;&#250;,&#130;   > A0 CF FA 2C 82 01 00 00 C0 E0 FA 2C 82 01 00 00 
{70} normal block at 0x000001822CFAD6D0, 16 bytes long.
 Data: < &#234;&#205;k&#247;           > 80 EA CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001822CFAC960, 16 bytes long.
 Data: <@&#233;&#205;k&#247;           > 40 E9 CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001822CFACC30, 16 bytes long.
 Data: <&#248;W&#202;k&#247;           > F8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001822CFACB90, 16 bytes long.
 Data: <&#216;W&#202;k&#247;           > D8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001822CFAD4F0, 16 bytes long.
 Data: <P &#202;k&#247;           > 50 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001822CFAD4A0, 16 bytes long.
 Data: <0 &#202;k&#247;           > 30 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001822CFAD680, 16 bytes long.
 Data: <&#224; &#202;k&#247;           > E0 02 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001822CFACF50, 16 bytes long.
 Data: <  &#202;k&#247;           > 10 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001822CFAC910, 16 bytes long.
 Data: <p &#202;k&#247;           > 70 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001822CFAD7C0, 16 bytes long.
 Data: < &#192;&#200;k&#247;           > 18 C0 C8 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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