Task 38678147

Name test_129-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND3328_0
Workunit 31619983
Created 26 Oct 2026, 16:31:24 UTC
Sent 26 Oct 2026, 16:31:28 UTC
Report deadline 31 Oct 2026, 16:31:28 UTC
Received 26 Oct 2026, 18:53:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651945
Run time 38 min 41 sec
CPU time 35 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,346.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.88 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:15:20 (16776): wrapper (7.9.26016): starting
14:15:20 (16776): 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
14:15:22 (16776): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:15:22 (16776): 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\16\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\16\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
14:52:10 (16776): C:/Windows/system32/cmd.exe exited; CPU time 2134.968750
14:52:10 (16776): 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: 39668621 bytes.
Dumping objects ->
{3835262} normal block at 0x0000022D98083220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000022D98083B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000022D980835A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000022D962D4D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000022D962D49D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000022D97FFA7C0, 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) : {3835174} normal block at 0x0000022D962CE7D0, 8 bytes long.
 Data: <  &&#150;-   > 00 00 26 96 2D 02 00 00 
{3833959} normal block at 0x0000022D962CE870, 8 bytes long.
 Data: < @-&#150;-   > 20 40 2D 96 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022D962D1060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022D962C62B0, 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 0x0000022D962D56F0, 16 bytes long.
 Data: <&#168;U-&#150;-           > A8 55 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D962D60A0, 16 bytes long.
 Data: < U-&#150;-           > 80 55 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022D962CF970, 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 0x0000022D962D63C0, 16 bytes long.
 Data: <XU-&#150;-           > 58 55 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D962D5E20, 16 bytes long.
 Data: <0U-&#150;-           > 30 55 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D962D5FB0, 16 bytes long.
 Data: < U-&#150;-           > 08 55 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D962D62D0, 16 bytes long.
 Data: <&#224;T-&#150;-           > E0 54 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D962D46C0, 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 0x0000022D962D5B00, 16 bytes long.
 Data: <&#232;&#181;+&#150;-           > E8 B5 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D962D0150, 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 0x0000022D962D5790, 16 bytes long.
 Data: <&#192;&#181;+&#150;-           > C0 B5 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D962D6050, 16 bytes long.
 Data: < &#181;+&#150;-           > 98 B5 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D962D5F10, 16 bytes long.
 Data: <p&#181;+&#150;-           > 70 B5 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D962D5EC0, 16 bytes long.
 Data: <H&#181;+&#150;-           > 48 B5 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D962D5B50, 16 bytes long.
 Data: < &#181;+&#150;-           > 20 B5 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D962D65F0, 16 bytes long.
 Data: <&#248;&#180;+&#150;-           > F8 B4 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D962D03F0, 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 0x0000022D962D5D80, 16 bytes long.
 Data: <&#208;&#180;+&#150;-           > D0 B4 2B 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D962BB4D0, 320 bytes long.
 Data: < ]-&#150;-   &#240; -&#150;-   > 80 5D 2D 96 2D 02 00 00 F0 03 2D 96 2D 02 00 00 
{275} normal block at 0x0000022D962D5A60, 16 bytes long.
 Data: <&#192;T-&#150;-           > C0 54 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D962D6640, 16 bytes long.
 Data: < T-&#150;-           > 98 54 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D962D05D0, 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 0x0000022D962D65A0, 16 bytes long.
 Data: <pT-&#150;-           > 70 54 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D962CF7F0, 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 0x0000022D962D6280, 16 bytes long.
 Data: <&#184;S-&#150;-           > B8 53 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D962D5C90, 16 bytes long.
 Data: < S-&#150;-           > 90 53 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D962D5DD0, 16 bytes long.
 Data: <hS-&#150;-           > 68 53 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D962D5C40, 16 bytes long.
 Data: <@S-&#150;-           > 40 53 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D962D6550, 16 bytes long.
 Data: < S-&#150;-           > 18 53 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D962CE820, 16 bytes long.
 Data: <&#240;R-&#150;-           > F0 52 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D962CF3B0, 16 bytes long.
 Data: <&#224;L-&#150;-           > E0 4C 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D962D4CE0, 40 bytes long.
 Data: <&#176;&#243;,&#150;-   &#192;&#167;&#255;&#151;-   > B0 F3 2C 96 2D 02 00 00 C0 A7 FF 97 2D 02 00 00 
{261} normal block at 0x0000022D962CF630, 16 bytes long.
 Data: <&#208;R-&#150;-           > D0 52 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D962CF130, 16 bytes long.
 Data: <&#168;R-&#150;-           > A8 52 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D962CFFD0, 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 0x0000022D962CEE10, 16 bytes long.
 Data: < R-&#150;-           > 80 52 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D962D5280, 992 bytes long.
 Data: < &#238;,&#150;-   &#208;&#255;,&#150;-   > 10 EE 2C 96 2D 02 00 00 D0 FF 2C 96 2D 02 00 00 
{93} normal block at 0x0000022D962CFDF0, 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 0x0000022D962CEFF0, 16 bytes long.
 Data: <&#160;G-&#150;-           > A0 47 2D 96 2D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022D962D47A0, 40 bytes long.
 Data: <&#240;&#239;,&#150;-   &#240;&#253;,&#150;-   > F0 EF 2C 96 2D 02 00 00 F0 FD 2C 96 2D 02 00 00 
{70} normal block at 0x0000022D962CEEB0, 16 bytes long.
 Data: < &#234; I&#246;           > 80 EA 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D962CEBE0, 16 bytes long.
 Data: <@&#233; I&#246;           > 40 E9 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D962CEC80, 16 bytes long.
 Data: <&#248;W|I&#246;           > F8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D962CF040, 16 bytes long.
 Data: <&#216;W|I&#246;           > D8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D962CF2C0, 16 bytes long.
 Data: <P |I&#246;           > 50 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D962CF270, 16 bytes long.
 Data: <0 |I&#246;           > 30 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D962CEDC0, 16 bytes long.
 Data: <&#224; |I&#246;           > E0 02 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D962CEF00, 16 bytes long.
 Data: <  |I&#246;           > 10 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D962CF680, 16 bytes long.
 Data: <p |I&#246;           > 70 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D962CED70, 16 bytes long.
 Data: < &#192;zI&#246;           > 18 C0 7A 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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