Task 38676614

Name test_103-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND1957_0
Workunit 31618517
Created 26 Oct 2026, 11:50:08 UTC
Sent 26 Oct 2026, 11:50:15 UTC
Report deadline 31 Oct 2026, 11:50:15 UTC
Received 26 Oct 2026, 12:12:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 185928
Run time 21 min 45 sec
CPU time 20 min 57 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 743.92 MB
Peak swap size 12.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:51:15 (53956): wrapper (7.9.26016): starting
07:51:15 (53956): 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
07:51:17 (53956): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:51:17 (53956): 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\21\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\21\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
08:12:10 (53956): C:/Windows/system32/cmd.exe exited; CPU time 1257.343750
08:12:10 (53956): 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: 28107273 bytes.
Dumping objects ->
{3835574} normal block at 0x000001B7329C0AE0, 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 0x000001B732B05FB0, 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 0x000001B732B064F0, 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 0x000001B732B05350, 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 0x000001B732B05EF0, 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 0x000001B7329C0BC0, 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 0x000001B730CFD7A0, 8 bytes long.
 Data: <  /1&#183;   > 00 00 2F 31 B7 01 00 00 
{3833957} normal block at 0x000001B730CFD8E0, 8 bytes long.
 Data: < b&#207;0&#183;   > 10 62 CF 30 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B730D01CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B730CF66F0, 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 0x000001B730D0D1A0, 16 bytes long.
 Data: <h&#215;&#208;0&#183;           > 68 D7 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B730D0C930, 16 bytes long.
 Data: <@&#215;&#208;0&#183;           > 40 D7 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B730D09E90, 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 0x000001B730D0D0B0, 16 bytes long.
 Data: < &#215;&#208;0&#183;           > 18 D7 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B730D0C700, 16 bytes long.
 Data: <&#240;&#214;&#208;0&#183;           > F0 D6 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B730D0CCF0, 16 bytes long.
 Data: <&#200;&#214;&#208;0&#183;           > C8 D6 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B730D0CA70, 16 bytes long.
 Data: <&#160;&#214;&#208;0&#183;           > A0 D6 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B730D08D00, 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 0x000001B730D0D240, 16 bytes long.
 Data: < &#151;&#207;0&#183;           > 08 97 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B730D09890, 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 0x000001B730D0C4D0, 16 bytes long.
 Data: <&#224;&#150;&#207;0&#183;           > E0 96 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B730D0C480, 16 bytes long.
 Data: <&#184;&#150;&#207;0&#183;           > B8 96 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B730D0CA20, 16 bytes long.
 Data: < &#150;&#207;0&#183;           > 90 96 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B730D0D380, 16 bytes long.
 Data: <h&#150;&#207;0&#183;           > 68 96 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B730D0D100, 16 bytes long.
 Data: <@&#150;&#207;0&#183;           > 40 96 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B730D0CF70, 16 bytes long.
 Data: < &#150;&#207;0&#183;           > 18 96 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B730D09710, 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 0x000001B730D0CE80, 16 bytes long.
 Data: <&#240;&#149;&#207;0&#183;           > F0 95 CF 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B730CF95F0, 320 bytes long.
 Data: < &#206;&#208;0&#183;    &#151;&#208;0&#183;   > 80 CE D0 30 B7 01 00 00 10 97 D0 30 B7 01 00 00 
{274} normal block at 0x000001B730D0C890, 16 bytes long.
 Data: < &#214;&#208;0&#183;           > 80 D6 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B730D0CCA0, 16 bytes long.
 Data: <X&#214;&#208;0&#183;           > 58 D6 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B730D09A10, 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 0x000001B730D0C610, 16 bytes long.
 Data: <0&#214;&#208;0&#183;           > 30 D6 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B730D09650, 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 0x000001B730D0C6B0, 16 bytes long.
 Data: <x&#213;&#208;0&#183;           > 78 D5 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B730D0D3D0, 16 bytes long.
 Data: <P&#213;&#208;0&#183;           > 50 D5 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B730D0CC00, 16 bytes long.
 Data: <(&#213;&#208;0&#183;           > 28 D5 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B730D0D010, 16 bytes long.
 Data: < &#213;&#208;0&#183;           > 00 D5 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B730D0D150, 16 bytes long.
 Data: <&#216;&#212;&#208;0&#183;           > D8 D4 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B730D0D290, 16 bytes long.
 Data: <&#176;&#212;&#208;0&#183;           > B0 D4 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B730D0C750, 16 bytes long.
 Data: < &#137;&#208;0&#183;           > 80 89 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B730D08980, 40 bytes long.
 Data: <P&#199;&#208;0&#183;   &#192; &#156;2&#183;   > 50 C7 D0 30 B7 01 00 00 C0 0B 9C 32 B7 01 00 00 
{260} normal block at 0x000001B730D0C5C0, 16 bytes long.
 Data: < &#212;&#208;0&#183;           > 90 D4 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B730D0CAC0, 16 bytes long.
 Data: <h&#212;&#208;0&#183;           > 68 D4 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B730D09350, 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 0x000001B730D0CFC0, 16 bytes long.
 Data: <@&#212;&#208;0&#183;           > 40 D4 D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B730D0D440, 992 bytes long.
 Data: <&#192;&#207;&#208;0&#183;   P&#147;&#208;0&#183;   > C0 CF D0 30 B7 01 00 00 50 93 D0 30 B7 01 00 00 
{92} normal block at 0x000001B730D096B0, 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 0x000001B730CFD660, 16 bytes long.
 Data: <`&#138;&#208;0&#183;           > 60 8A D0 30 B7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B730D08A60, 40 bytes long.
 Data: <`&#214;&#207;0&#183;   &#176;&#150;&#208;0&#183;   > 60 D6 CF 30 B7 01 00 00 B0 96 D0 30 B7 01 00 00 
{69} normal block at 0x000001B730CFD570, 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 0x000001B730CFCBC0, 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 0x000001B730CFCAD0, 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 0x000001B730CFD480, 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 0x000001B730CFCA80, 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 0x000001B730CFCF80, 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 0x000001B730CFCE40, 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 0x000001B730CFD430, 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 0x000001B730CFD5C0, 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 0x000001B730CFD2F0, 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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