Task 38683356

Name test_239-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND1424_0
Workunit 31624919
Created 27 Oct 2026, 11:29:53 UTC
Sent 27 Oct 2026, 11:29:59 UTC
Report deadline 1 Nov 2026, 11:29:59 UTC
Received 27 Oct 2026, 12:38:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648153
Run time 1 hours 3 min 20 sec
CPU time 55 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.98 MB
Peak swap size 6.86 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:37:34 (48252): wrapper (7.9.26016): starting
06:37:34 (48252): 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
06:37:38 (48252): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:37:38 (48252): 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: Exiting with failure status due to previous errors
07:38:19 (48252): C:/Windows/system32/cmd.exe exited; CPU time 3337.796875
07:38:19 (48252): 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: 96944847 bytes.
Dumping objects ->
{3835249} normal block at 0x0000022CFDF64C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000022CFDF648C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000022CFDF64AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000022CFDF63EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000022CFDF64230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x0000022CFFB61550, 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) : {3835161} normal block at 0x0000022CFDE8C7D0, 8 bytes long.
 Data: <  5&#254;,   > 00 00 35 FE 2C 02 00 00 
{3833977} normal block at 0x0000022CFDE8C0A0, 8 bytes long.
 Data: <@&#235;&#246;&#253;,   > 40 EB F6 FD 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000022CFDE928B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000022CFDE881D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000022CFDE97AE0, 16 bytes long.
 Data: <&#248;&#133;&#233;&#253;,           > F8 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022CFDE97770, 16 bytes long.
 Data: <&#208;&#133;&#233;&#253;,           > D0 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000022CFDE906E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000022CFDE97A90, 16 bytes long.
 Data: <&#168;&#133;&#233;&#253;,           > A8 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022CFDE97FE0, 16 bytes long.
 Data: < &#133;&#233;&#253;,           > 80 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022CFDE97630, 16 bytes long.
 Data: <X&#133;&#233;&#253;,           > 58 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022CFDE97590, 16 bytes long.
 Data: <0&#133;&#233;&#253;,           > 30 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022CFDE95960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000022CFDE97540, 16 bytes long.
 Data: < &#167;&#232;&#253;,           > 88 A7 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022CFDE90440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000022CFDE97900, 16 bytes long.
 Data: <`&#167;&#232;&#253;,           > 60 A7 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022CFDE97E50, 16 bytes long.
 Data: <8&#167;&#232;&#253;,           > 38 A7 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022CFDE97D10, 16 bytes long.
 Data: < &#167;&#232;&#253;,           > 10 A7 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CFDE974F0, 16 bytes long.
 Data: <&#232;&#166;&#232;&#253;,           > E8 A6 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022CFDE97E00, 16 bytes long.
 Data: <&#192;&#166;&#232;&#253;,           > C0 A6 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022CFDE981C0, 16 bytes long.
 Data: < &#166;&#232;&#253;,           > 98 A6 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CFDE90620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000022CFDE97CC0, 16 bytes long.
 Data: <p&#166;&#232;&#253;,           > 70 A6 E8 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022CFDE8A670, 320 bytes long.
 Data: <&#192;|&#233;&#253;,     &#233;&#253;,   > C0 7C E9 FD 2C 02 00 00 20 06 E9 FD 2C 02 00 00 
{284} normal block at 0x0000022CFDE97C70, 16 bytes long.
 Data: < &#133;&#233;&#253;,           > 10 85 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022CFDE97720, 16 bytes long.
 Data: <&#232;&#132;&#233;&#253;,           > E8 84 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022CFDE90C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000022CFDE97A40, 16 bytes long.
 Data: <&#192;&#132;&#233;&#253;,           > C0 84 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CFDE903E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000022CFDE974A0, 16 bytes long.
 Data: < &#132;&#233;&#253;,           > 08 84 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022CFDE97950, 16 bytes long.
 Data: <&#224;&#131;&#233;&#253;,           > E0 83 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CFDE97DB0, 16 bytes long.
 Data: <&#184;&#131;&#233;&#253;,           > B8 83 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022CFDE97EA0, 16 bytes long.
 Data: < &#131;&#233;&#253;,           > 90 83 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CFDE97F90, 16 bytes long.
 Data: <h&#131;&#233;&#253;,           > 68 83 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022CFDE97D60, 16 bytes long.
 Data: <@&#131;&#233;&#253;,           > 40 83 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022CFDE97450, 16 bytes long.
 Data: <@Z&#233;&#253;,           > 40 5A E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022CFDE95A40, 40 bytes long.
 Data: <Pt&#233;&#253;,   P &#182;&#255;,   > 50 74 E9 FD 2C 02 00 00 50 15 B6 FF 2C 02 00 00 
{270} normal block at 0x0000022CFDE976D0, 16 bytes long.
 Data: < &#131;&#233;&#253;,           > 20 83 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022CFDE975E0, 16 bytes long.
 Data: <&#248;&#130;&#233;&#253;,           > F8 82 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CFDE901A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000022CFDE98170, 16 bytes long.
 Data: <&#208;&#130;&#233;&#253;,           > D0 82 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CFDE982D0, 992 bytes long.
 Data: <p &#233;&#253;,   &#160; &#233;&#253;,   > 70 81 E9 FD 2C 02 00 00 A0 01 E9 FD 2C 02 00 00 
{102} normal block at 0x0000022CFDE90380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000022CFDE8BCE0, 16 bytes long.
 Data: < T&#233;&#253;,           > 90 54 E9 FD 2C 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000022CFDE95490, 40 bytes long.
 Data: <&#224;&#188;&#232;&#253;,     &#233;&#253;,   > E0 BC E8 FD 2C 02 00 00 80 03 E9 FD 2C 02 00 00 
{79} normal block at 0x0000022CFDE8B920, 16 bytes long.
 Data: < &#234;&#130;M&#246;           > 80 EA 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000022CFDE8C730, 16 bytes long.
 Data: <@&#233;&#130;M&#246;           > 40 E9 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000022CFDE8BC90, 16 bytes long.
 Data: <&#248;W M&#246;           > F8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022CFDE8C230, 16 bytes long.
 Data: <&#216;W M&#246;           > D8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022CFDE8C4B0, 16 bytes long.
 Data: <P  M&#246;           > 50 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022CFDE8BC40, 16 bytes long.
 Data: <0  M&#246;           > 30 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022CFDE8C780, 16 bytes long.
 Data: <&#224;  M&#246;           > E0 02 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022CFDE8BE20, 16 bytes long.
 Data: <   M&#246;           > 10 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022CFDE8C690, 16 bytes long.
 Data: <p  M&#246;           > 70 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022CFDE8C640, 16 bytes long.
 Data: < &#192;}M&#246;           > 18 C0 7D 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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