Task 38676866

Name test_778-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND8465_0
Workunit 31618759
Created 26 Oct 2026, 12:34:32 UTC
Sent 26 Oct 2026, 12:34:38 UTC
Report deadline 31 Oct 2026, 12:34:38 UTC
Received 26 Oct 2026, 12:54:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 185928
Run time 19 min 41 sec
CPU time 19 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 36,775.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.38 MB
Peak swap size 12.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:35:43 (14152): wrapper (7.9.26016): starting
08:35:43 (14152): 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
08:35:44 (14152): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:44 (14152): 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 'G:\BoincData\slots\14\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 'G:\BoincData\slots\14\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
08:54:42 (14152): C:/Windows/system32/cmd.exe exited; CPU time 1147.687500
08:54:42 (14152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 25498683 bytes.
Dumping objects ->
{3835574} normal block at 0x000001BBD34F1640, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835563} normal block at 0x000001BBD363D120, 32 bytes long.
 Data: <HOME=G:\BoincDat> 48 4F 4D 45 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835552} normal block at 0x000001BBD363C880, 32 bytes long.
 Data: <TMP=G:\BoincData> 54 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835541} normal block at 0x000001BBD363D7E0, 32 bytes long.
 Data: <TEMP=G:\BoincDat> 54 45 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835530} normal block at 0x000001BBD363D9C0, 32 bytes long.
 Data: <TMPDIR=G:\BoincD> 54 4D 50 44 49 52 3D 47 3A 5C 42 6F 69 6E 63 44 
{3835499} normal block at 0x000001BBD34F0BC0, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
..\api\boinc_api.cpp(309) : {3835486} normal block at 0x000001BBD170DA00, 8 bytes long.
 Data: <  &#223;&#209;&#187;   > 00 00 DF D1 BB 01 00 00 
{3833957} normal block at 0x000001BBD170DD20, 8 bytes long.
 Data: <  t&#209;&#187;   > 20 1A 74 D1 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BBD17122A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BBD170AE00, 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 0x000001BBD171DD40, 16 bytes long.
 Data: <&#232;&#230;q&#209;&#187;           > E8 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BBD171DA70, 16 bytes long.
 Data: <&#192;&#230;q&#209;&#187;           > C0 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BBD1719E80, 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 0x000001BBD171D8E0, 16 bytes long.
 Data: < &#230;q&#209;&#187;           > 98 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BBD171D890, 16 bytes long.
 Data: <p&#230;q&#209;&#187;           > 70 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBD171DED0, 16 bytes long.
 Data: <H&#230;q&#209;&#187;           > 48 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BBD171D610, 16 bytes long.
 Data: < &#230;q&#209;&#187;           > 20 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BBD1719680, 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 0x000001BBD171D5C0, 16 bytes long.
 Data: <Xpp&#209;&#187;           > 58 70 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BBD171A660, 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 0x000001BBD171D840, 16 bytes long.
 Data: <0pp&#209;&#187;           > 30 70 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BBD171D430, 16 bytes long.
 Data: < pp&#209;&#187;           > 08 70 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBD171D3E0, 16 bytes long.
 Data: <&#224;op&#209;&#187;           > E0 6F 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BBD171DC50, 16 bytes long.
 Data: <&#184;op&#209;&#187;           > B8 6F 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBD171DA20, 16 bytes long.
 Data: < op&#209;&#187;           > 90 6F 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBD171D340, 16 bytes long.
 Data: <hop&#209;&#187;           > 68 6F 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BBD171A180, 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 0x000001BBD171D390, 16 bytes long.
 Data: <@op&#209;&#187;           > 40 6F 70 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BBD1706F40, 320 bytes long.
 Data: < &#211;q&#209;&#187;    &#161;q&#209;&#187;   > 90 D3 71 D1 BB 01 00 00 80 A1 71 D1 BB 01 00 00 
{274} normal block at 0x000001BBD171DCF0, 16 bytes long.
 Data: < &#230;q&#209;&#187;           > 00 E6 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BBD171E1A0, 16 bytes long.
 Data: <&#216;&#229;q&#209;&#187;           > D8 E5 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BBD171A5A0, 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 0x000001BBD171D7A0, 16 bytes long.
 Data: <&#176;&#229;q&#209;&#187;           > B0 E5 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BBD171A060, 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 0x000001BBD171DE80, 16 bytes long.
 Data: <&#248;&#228;q&#209;&#187;           > F8 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BBD171D2A0, 16 bytes long.
 Data: <&#208;&#228;q&#209;&#187;           > D0 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBD171DC00, 16 bytes long.
 Data: <&#168;&#228;q&#209;&#187;           > A8 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BBD171D750, 16 bytes long.
 Data: < &#228;q&#209;&#187;           > 80 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBD171DBB0, 16 bytes long.
 Data: <X&#228;q&#209;&#187;           > 58 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BBD171DB60, 16 bytes long.
 Data: <0&#228;q&#209;&#187;           > 30 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBD171D250, 16 bytes long.
 Data: <  q&#209;&#187;           > 10 9D 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BBD1719D10, 40 bytes long.
 Data: <P&#210;q&#209;&#187;   &#192; O&#211;&#187;   > 50 D2 71 D1 BB 01 00 00 C0 0B 4F D3 BB 01 00 00 
{260} normal block at 0x000001BBD171DFC0, 16 bytes long.
 Data: < &#228;q&#209;&#187;           > 10 E4 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BBD171D700, 16 bytes long.
 Data: <&#232;&#227;q&#209;&#187;           > E8 E3 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BBD171A780, 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 0x000001BBD171D520, 16 bytes long.
 Data: <&#192;&#227;q&#209;&#187;           > C0 E3 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BBD171E3C0, 992 bytes long.
 Data: < &#213;q&#209;&#187;    &#167;q&#209;&#187;   > 20 D5 71 D1 BB 01 00 00 80 A7 71 D1 BB 01 00 00 
{92} normal block at 0x000001BBD171A6C0, 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 0x000001BBD170E590, 16 bytes long.
 Data: <p&#154;q&#209;&#187;           > 70 9A 71 D1 BB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BBD1719A70, 40 bytes long.
 Data: < &#229;p&#209;&#187;   &#192;&#166;q&#209;&#187;   > 90 E5 70 D1 BB 01 00 00 C0 A6 71 D1 BB 01 00 00 
{69} normal block at 0x000001BBD170E4F0, 16 bytes long.
 Data: < &#234;~ &#246;           > 80 EA 7E 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BBD170E270, 16 bytes long.
 Data: <@&#233;~ &#246;           > 40 E9 7E 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BBD170E220, 16 bytes long.
 Data: <&#248;W{ &#246;           > F8 57 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BBD170E6D0, 16 bytes long.
 Data: <&#216;W{ &#246;           > D8 57 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BBD170DF00, 16 bytes long.
 Data: <P { &#246;           > 50 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BBD170E450, 16 bytes long.
 Data: <0 { &#246;           > 30 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BBD170E3B0, 16 bytes long.
 Data: <&#224; { &#246;           > E0 02 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BBD170DAF0, 16 bytes long.
 Data: <  { &#246;           > 10 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BBD170DBE0, 16 bytes long.
 Data: <p { &#246;           > 70 04 7B 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BBD170E2C0, 16 bytes long.
 Data: < &#192;y &#246;           > 18 C0 79 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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