Task 38697200

Name test_963-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND9645_0
Workunit 31637785
Created 1 Nov 2026, 10:35:29 UTC
Sent 1 Nov 2026, 10:35:40 UTC
Report deadline 6 Nov 2026, 10:35:40 UTC
Received 1 Nov 2026, 22:38:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647288
Run time 19 min 3 sec
CPU time 16 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 57,419.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.58 MB
Peak swap size 10.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:19:57 (254800): wrapper (7.9.26016): starting
23:19:57 (254800): 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
23:19:58 (254800): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:19:58 (254800): 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\22\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\22\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
23:38:10 (254800): C:/Windows/system32/cmd.exe exited; CPU time 961.515625
23:38:10 (254800): 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: 22758999 bytes.
Dumping objects ->
{3835706} normal block at 0x000001E58160BF40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835695} normal block at 0x000001E58160B8B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835684} normal block at 0x000001E58160B840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835673} normal block at 0x000001E58160B990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835662} normal block at 0x000001E5FF8C47D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835631} normal block at 0x000001E5815F5290, 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) : {3835618} normal block at 0x000001E5FF8BF520, 8 bytes long.
 Data: <  &#135;&#255;&#229;   > 00 00 87 FF E5 01 00 00 
{3833957} normal block at 0x000001E5FF8BF480, 8 bytes long.
 Data: <0&#169;` &#229;   > 30 A9 60 81 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E5FF8C0CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5FF8B5EF0, 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 0x000001E5FF8C5AB0, 16 bytes long.
 Data: < W&#140;&#255;&#229;           > 88 57 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E5FF8C5C40, 16 bytes long.
 Data: <`W&#140;&#255;&#229;           > 60 57 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5FF8BF880, 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 0x000001E5FF8C5F10, 16 bytes long.
 Data: <8W&#140;&#255;&#229;           > 38 57 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5FF8C6410, 16 bytes long.
 Data: < W&#140;&#255;&#229;           > 10 57 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5FF8C6500, 16 bytes long.
 Data: <&#232;V&#140;&#255;&#229;           > E8 56 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5FF8C60F0, 16 bytes long.
 Data: <&#192;V&#140;&#255;&#229;           > C0 56 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5FF8C4920, 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 0x000001E5FF8C63C0, 16 bytes long.
 Data: <&#216; &#139;&#255;&#229;           > D8 90 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5FF8BFFA0, 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 0x000001E5FF8C6690, 16 bytes long.
 Data: <&#176; &#139;&#255;&#229;           > B0 90 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5FF8C64B0, 16 bytes long.
 Data: <  &#139;&#255;&#229;           > 88 90 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5FF8C5EC0, 16 bytes long.
 Data: <` &#139;&#255;&#229;           > 60 90 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5FF8C65F0, 16 bytes long.
 Data: <8 &#139;&#255;&#229;           > 38 90 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5FF8C6730, 16 bytes long.
 Data: <  &#139;&#255;&#229;           > 10 90 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5FF8C5FB0, 16 bytes long.
 Data: <&#232; &#139;&#255;&#229;           > E8 8F 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5FF8BFB20, 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 0x000001E5FF8C5E20, 16 bytes long.
 Data: <&#192; &#139;&#255;&#229;           > C0 8F 8B FF E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5FF8B8FC0, 320 bytes long.
 Data: < ^&#140;&#255;&#229;    &#251;&#139;&#255;&#229;   > 20 5E 8C FF E5 01 00 00 20 FB 8B FF E5 01 00 00 
{274} normal block at 0x000001E5FF8C5E70, 16 bytes long.
 Data: <&#160;V&#140;&#255;&#229;           > A0 56 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5FF8C5DD0, 16 bytes long.
 Data: <xV&#140;&#255;&#229;           > 78 56 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5FF8C03C0, 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 0x000001E5FF8C5A60, 16 bytes long.
 Data: <PV&#140;&#255;&#229;           > 50 56 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5FF8C02A0, 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 0x000001E5FF8C5BA0, 16 bytes long.
 Data: < U&#140;&#255;&#229;           > 98 55 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5FF8C58D0, 16 bytes long.
 Data: <pU&#140;&#255;&#229;           > 70 55 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5FF8C6640, 16 bytes long.
 Data: <HU&#140;&#255;&#229;           > 48 55 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5FF8C6280, 16 bytes long.
 Data: < U&#140;&#255;&#229;           > 20 55 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5FF8C6140, 16 bytes long.
 Data: <&#248;T&#140;&#255;&#229;           > F8 54 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5FF8BF200, 16 bytes long.
 Data: <&#208;T&#140;&#255;&#229;           > D0 54 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E5FF8BF660, 16 bytes long.
 Data: < M&#140;&#255;&#229;           > 10 4D 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5FF8C4D10, 40 bytes long.
 Data: <`&#246;&#139;&#255;&#229;    R_ &#229;   > 60 F6 8B FF E5 01 00 00 90 52 5F 81 E5 01 00 00 
{260} normal block at 0x000001E5FF8BF1B0, 16 bytes long.
 Data: <&#176;T&#140;&#255;&#229;           > B0 54 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E5FF8BF020, 16 bytes long.
 Data: < T&#140;&#255;&#229;           > 88 54 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5FF8BF7C0, 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 0x000001E5FF8BE8F0, 16 bytes long.
 Data: <`T&#140;&#255;&#229;           > 60 54 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E5FF8C5460, 992 bytes long.
 Data: <&#240;&#232;&#139;&#255;&#229;   &#192;&#247;&#139;&#255;&#229;   > F0 E8 8B FF E5 01 00 00 C0 F7 8B FF E5 01 00 00 
{92} normal block at 0x000001E5FF8C0180, 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 0x000001E5FF8BEF80, 16 bytes long.
 Data: <@H&#140;&#255;&#229;           > 40 48 8C FF E5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E5FF8C4840, 40 bytes long.
 Data: < &#239;&#139;&#255;&#229;     &#140;&#255;&#229;   > 80 EF 8B FF E5 01 00 00 80 01 8C FF E5 01 00 00 
{69} normal block at 0x000001E5FF8BE8A0, 16 bytes long.
 Data: < &#234;&#167;p&#246;           > 80 EA A7 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5FF8BEB70, 16 bytes long.
 Data: <@&#233;&#167;p&#246;           > 40 E9 A7 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5FF8BEC60, 16 bytes long.
 Data: <&#248;W&#164;p&#246;           > F8 57 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5FF8BF110, 16 bytes long.
 Data: <&#216;W&#164;p&#246;           > D8 57 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5FF8BED00, 16 bytes long.
 Data: <P &#164;p&#246;           > 50 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5FF8BE850, 16 bytes long.
 Data: <0 &#164;p&#246;           > 30 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5FF8BF5C0, 16 bytes long.
 Data: <&#224; &#164;p&#246;           > E0 02 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5FF8BE800, 16 bytes long.
 Data: <  &#164;p&#246;           > 10 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E5FF8BEE40, 16 bytes long.
 Data: <p &#164;p&#246;           > 70 04 A4 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E5FF8BEDA0, 16 bytes long.
 Data: < &#192;&#162;p&#246;           > 18 C0 A2 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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