Task 38658304

Name test_590-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4333_0
Workunit 31601893
Created 24 Oct 2026, 12:31:21 UTC
Sent 24 Oct 2026, 12:41:59 UTC
Report deadline 29 Oct 2026, 12:41:59 UTC
Received 24 Oct 2026, 13:02:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610687
Run time 19 min 44 sec
CPU time 18 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,259.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.71 MB
Peak swap size 12.97 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:43:11 (8444): wrapper (7.9.26016): starting
15:43:11 (8444): 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
15:43:12 (8444): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:43:12 (8444): 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\15\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\15\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
16:02:12 (8444): C:/Windows/system32/cmd.exe exited; CPU time 1111.578125
16:02:12 (8444): 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: 24442745 bytes.
Dumping objects ->
{3835275} normal block at 0x000001A012FD7C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001A011434A60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001A0114349F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001A011434980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001A011434750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001A011458CC0, 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) : {3835187} normal block at 0x000001A01142EC30, 8 bytes long.
 Data: <  = &#160;   > 00 00 3D 11 A0 01 00 00 
{3833939} normal block at 0x000001A01142E780, 8 bytes long.
 Data: <Pa&#253; &#160;   > 50 61 FD 12 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001A01142F1F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A011426600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000001A0114360C0, 16 bytes long.
 Data: <&#232;SC &#160;           > E8 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A011435710, 16 bytes long.
 Data: <&#192;SC &#160;           > C0 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A011433C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000001A011435D00, 16 bytes long.
 Data: < SC &#160;           > 98 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A011435CB0, 16 bytes long.
 Data: <pSC &#160;           > 70 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A011435E40, 16 bytes long.
 Data: <HSC &#160;           > 48 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0114362F0, 16 bytes long.
 Data: < SC &#160;           > 20 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A011434B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000001A011436430, 16 bytes long.
 Data: <&#248;MC &#160;           > F8 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A011433A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000001A011436020, 16 bytes long.
 Data: <&#208;MC &#160;           > D0 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A011435FD0, 16 bytes long.
 Data: <&#168;MC &#160;           > A8 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A011435B20, 16 bytes long.
 Data: < MC &#160;           > 80 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A011436200, 16 bytes long.
 Data: <XMC &#160;           > 58 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A0114357B0, 16 bytes long.
 Data: <0MC &#160;           > 30 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A011435670, 16 bytes long.
 Data: < MC &#160;           > 08 4D 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A0114333B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000001A011435C10, 16 bytes long.
 Data: <&#224;LC &#160;           > E0 4C 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A011434CE0, 320 bytes long.
 Data: < \C &#160;   &#176;3C &#160;   > 10 5C 43 11 A0 01 00 00 B0 33 43 11 A0 01 00 00 
{265} normal block at 0x000001A011435760, 16 bytes long.
 Data: < SC &#160;           > 00 53 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A011436390, 16 bytes long.
 Data: <&#216;RC &#160;           > D8 52 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A011433950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000001A0114362A0, 16 bytes long.
 Data: <&#176;RC &#160;           > B0 52 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A0114332F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000001A011435A30, 16 bytes long.
 Data: <&#248;QC &#160;           > F8 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A0114361B0, 16 bytes long.
 Data: <&#208;QC &#160;           > D0 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A011435C60, 16 bytes long.
 Data: <&#168;QC &#160;           > A8 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A011435E90, 16 bytes long.
 Data: < QC &#160;           > 80 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A0114363E0, 16 bytes long.
 Data: <XQC &#160;           > 58 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A01142E9B0, 16 bytes long.
 Data: <0QC &#160;           > 30 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A01142E910, 16 bytes long.
 Data: < LC &#160;           > 20 4C 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A011434C20, 40 bytes long.
 Data: < &#233;B &#160;   &#192;&#140;E &#160;   > 10 E9 42 11 A0 01 00 00 C0 8C 45 11 A0 01 00 00 
{251} normal block at 0x000001A01142EA00, 16 bytes long.
 Data: < QC &#160;           > 10 51 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A01142E870, 16 bytes long.
 Data: <&#232;PC &#160;           > E8 50 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001A011433290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000001A01142E6E0, 16 bytes long.
 Data: <&#192;PC &#160;           > C0 50 43 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000001A0114350C0, 992 bytes long.
 Data: <&#224;&#230;B &#160;    2C &#160;   > E0 E6 42 11 A0 01 00 00 90 32 43 11 A0 01 00 00 
{83} normal block at 0x000001A011420770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000001A01142E1E0, 16 bytes long.
 Data: <`&#194;A &#160;           > 60 C2 41 11 A0 01 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001A01141C260, 40 bytes long.
 Data: <&#224;&#225;B &#160;   p B &#160;   > E0 E1 42 11 A0 01 00 00 70 07 42 11 A0 01 00 00 
{60} normal block at 0x000001A01142E640, 16 bytes long.
 Data: < &#234;00&#247;           > 80 EA 30 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A01142F0E0, 16 bytes long.
 Data: <@&#233;00&#247;           > 40 E9 30 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A01142E5A0, 16 bytes long.
 Data: <&#248;W-0&#247;           > F8 57 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A01142EF50, 16 bytes long.
 Data: <&#216;W-0&#247;           > D8 57 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A01142E460, 16 bytes long.
 Data: <P -0&#247;           > 50 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A01142E7D0, 16 bytes long.
 Data: <0 -0&#247;           > 30 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A01142EE10, 16 bytes long.
 Data: <&#224; -0&#247;           > E0 02 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001A01142EF00, 16 bytes long.
 Data: <  -0&#247;           > 10 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001A01142EEB0, 16 bytes long.
 Data: <p -0&#247;           > 70 04 2D 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000001A01142E3C0, 16 bytes long.
 Data: < &#192;+0&#247;           > 18 C0 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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