Task 38676560

Name test_628-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND5475_0
Workunit 31618464
Created 26 Oct 2026, 11:40:15 UTC
Sent 26 Oct 2026, 11:40:24 UTC
Report deadline 31 Oct 2026, 11:40:24 UTC
Received 26 Oct 2026, 12:04:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 23 min 49 sec
CPU time 20 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.22 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:41:18 (22396): wrapper (7.9.26016): starting
12:41:18 (22396): 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
12:41:19 (22396): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:41:19 (22396): 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\2\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\2\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
13:04:18 (22396): C:/Windows/system32/cmd.exe exited; CPU time 1250.359375
13:04:18 (22396): 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: 20719221 bytes.
Dumping objects ->
{3835250} normal block at 0x000001CC6DD50920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001CC6DD51410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001CC6DD51100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001CC6DD51170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001CC6DD50990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001CC6DDFBF30, 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) : {3835162} normal block at 0x000001CC6C227330, 8 bytes long.
 Data: <   l&#204;   > 00 00 1A 6C CC 01 00 00 
{3833957} normal block at 0x000001CC6C226A20, 8 bytes long.
 Data: <@&#215;0l&#204;   > 40 D7 30 6C CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CC6C2315E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CC6C232520, 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 0x000001CC6C232850, 16 bytes long.
 Data: < =#l&#204;           > 08 3D 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CC6C232800, 16 bytes long.
 Data: <&#224;<#l&#204;           > E0 3C 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CC6C22B7D0, 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 0x000001CC6C232AD0, 16 bytes long.
 Data: <&#184;<#l&#204;           > B8 3C 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CC6C2332A0, 16 bytes long.
 Data: < <#l&#204;           > 90 3C 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CC6C232E90, 16 bytes long.
 Data: <h<#l&#204;           > 68 3C 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CC6C232E40, 16 bytes long.
 Data: <@<#l&#204;           > 40 3C 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CC6C22D090, 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 0x000001CC6C2327B0, 16 bytes long.
 Data: <&#184;$#l&#204;           > B8 24 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CC6C22C250, 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 0x000001CC6C232DA0, 16 bytes long.
 Data: < $#l&#204;           > 90 24 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CC6C232A30, 16 bytes long.
 Data: <h$#l&#204;           > 68 24 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CC6C233200, 16 bytes long.
 Data: <@$#l&#204;           > 40 24 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CC6C233160, 16 bytes long.
 Data: < $#l&#204;           > 18 24 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CC6C2328F0, 16 bytes long.
 Data: <&#240;##l&#204;           > F0 23 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CC6C232620, 16 bytes long.
 Data: <&#200;##l&#204;           > C8 23 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CC6C22C130, 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 0x000001CC6C232B70, 16 bytes long.
 Data: <&#160;##l&#204;           > A0 23 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CC6C2323A0, 320 bytes long.
 Data: <p+#l&#204;   0&#193;"l&#204;   > 70 2B 23 6C CC 01 00 00 30 C1 22 6C CC 01 00 00 
{274} normal block at 0x000001CC6C233430, 16 bytes long.
 Data: < <#l&#204;           > 20 3C 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CC6C232760, 16 bytes long.
 Data: <&#248;;#l&#204;           > F8 3B 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CC6C22BB30, 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 0x000001CC6C233070, 16 bytes long.
 Data: <&#208;;#l&#204;           > D0 3B 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CC6C22BDD0, 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 0x000001CC6C232DF0, 16 bytes long.
 Data: < ;#l&#204;           > 18 3B 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CC6C233570, 16 bytes long.
 Data: <&#240;:#l&#204;           > F0 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CC6C233390, 16 bytes long.
 Data: <&#200;:#l&#204;           > C8 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CC6C2331B0, 16 bytes long.
 Data: <&#160;:#l&#204;           > A0 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CC6C232D50, 16 bytes long.
 Data: <x:#l&#204;           > 78 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CC6C2330C0, 16 bytes long.
 Data: <P:#l&#204;           > 50 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CC6C232CB0, 16 bytes long.
 Data: < &#215;"l&#204;           > 20 D7 22 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CC6C22D720, 40 bytes long.
 Data: <&#176;,#l&#204;   0&#191;&#223;m&#204;   > B0 2C 23 6C CC 01 00 00 30 BF DF 6D CC 01 00 00 
{260} normal block at 0x000001CC6C233520, 16 bytes long.
 Data: <0:#l&#204;           > 30 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CC6C233340, 16 bytes long.
 Data: < :#l&#204;           > 08 3A 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CC6C22B710, 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 0x000001CC6C232FD0, 16 bytes long.
 Data: <&#224;9#l&#204;           > E0 39 23 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CC6C2339E0, 992 bytes long.
 Data: <&#208;/#l&#204;    &#183;"l&#204;   > D0 2F 23 6C CC 01 00 00 10 B7 22 6C CC 01 00 00 
{92} normal block at 0x000001CC6C22BA70, 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 0x000001CC6C2271F0, 16 bytes long.
 Data: <&#240;&#212;"l&#204;           > F0 D4 22 6C CC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CC6C22D4F0, 40 bytes long.
 Data: <&#240;q"l&#204;   p&#186;"l&#204;   > F0 71 22 6C CC 01 00 00 70 BA 22 6C CC 01 00 00 
{69} normal block at 0x000001CC6C226B60, 16 bytes long.
 Data: < &#234;&#182; &#247;           > 80 EA B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CC6C227010, 16 bytes long.
 Data: <@&#233;&#182; &#247;           > 40 E9 B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CC6C226ED0, 16 bytes long.
 Data: <&#248;W&#179; &#247;           > F8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CC6C2276F0, 16 bytes long.
 Data: <&#216;W&#179; &#247;           > D8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CC6C227240, 16 bytes long.
 Data: <P &#179; &#247;           > 50 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CC6C226E80, 16 bytes long.
 Data: <0 &#179; &#247;           > 30 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CC6C226CF0, 16 bytes long.
 Data: <&#224; &#179; &#247;           > E0 02 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CC6C226E30, 16 bytes long.
 Data: <  &#179; &#247;           > 10 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CC6C227650, 16 bytes long.
 Data: <p &#179; &#247;           > 70 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CC6C226980, 16 bytes long.
 Data: < &#192;&#177; &#247;           > 18 C0 B1 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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