Task 38678786

Name test_836-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND7631_0
Workunit 31620591
Created 26 Oct 2026, 18:29:48 UTC
Sent 26 Oct 2026, 18:29:52 UTC
Report deadline 31 Oct 2026, 18:29:52 UTC
Received 26 Oct 2026, 19:24:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640448
Run time 27 min 12 sec
CPU time 25 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,590.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 767.38 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>
19:57:26 (21060): wrapper (7.9.26016): starting
19:57:26 (21060): 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
19:57:27 (21060): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:57:27 (21060): 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
20:23:41 (21060): C:/Windows/system32/cmd.exe exited; CPU time 1537.890625
20:23:41 (21060): 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: 24391427 bytes.
Dumping objects ->
{3835418} normal block at 0x0000017BF5CC3CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000017BF5CC38C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835396} normal block at 0x0000017BF5CC3AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835385} normal block at 0x0000017BF5CC3FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x0000017BF5CC3D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835343} normal block at 0x0000017BF7B39F10, 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) : {3835330} normal block at 0x0000017BF5CBE870, 8 bytes long.
 Data: <   &#247;{   > 00 00 98 F7 7B 01 00 00 
{3833957} normal block at 0x0000017BF5CBE050, 8 bytes long.
 Data: <pB&#185;&#247;{   > 70 42 B9 F7 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017BF5CC07F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017BF5CB5800, 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 0x0000017BF5CC5220, 16 bytes long.
 Data: <(Y&#204;&#245;{           > 28 59 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017BF5CC5270, 16 bytes long.
 Data: < Y&#204;&#245;{           > 00 59 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017BF5CBF060, 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 0x0000017BF5CC49B0, 16 bytes long.
 Data: <&#216;X&#204;&#245;{           > D8 58 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017BF5CC5040, 16 bytes long.
 Data: <&#176;X&#204;&#245;{           > B0 58 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017BF5CC51D0, 16 bytes long.
 Data: < X&#204;&#245;{           > 88 58 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017BF5CC48C0, 16 bytes long.
 Data: <`X&#204;&#245;{           > 60 58 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017BF5CADD90, 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 0x0000017BF5CC54A0, 16 bytes long.
 Data: <x&#255;&#202;&#245;{           > 78 FF CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017BF5CBF9C0, 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 0x0000017BF5CC4B90, 16 bytes long.
 Data: <P&#255;&#202;&#245;{           > 50 FF CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017BF5CC4BE0, 16 bytes long.
 Data: <(&#255;&#202;&#245;{           > 28 FF CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017BF5CC4820, 16 bytes long.
 Data: < &#255;&#202;&#245;{           > 00 FF CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017BF5CC4870, 16 bytes long.
 Data: <&#216;&#254;&#202;&#245;{           > D8 FE CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017BF5CC50E0, 16 bytes long.
 Data: <&#176;&#254;&#202;&#245;{           > B0 FE CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017BF5CC4FF0, 16 bytes long.
 Data: < &#254;&#202;&#245;{           > 88 FE CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017BF5CBFC60, 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 0x0000017BF5CC47D0, 16 bytes long.
 Data: <`&#254;&#202;&#245;{           > 60 FE CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017BF5CAFE60, 320 bytes long.
 Data: <&#208;G&#204;&#245;{   `&#252;&#203;&#245;{   > D0 47 CC F5 7B 01 00 00 60 FC CB F5 7B 01 00 00 
{274} normal block at 0x0000017BF5CC4FA0, 16 bytes long.
 Data: <@X&#204;&#245;{           > 40 58 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017BF5CC5310, 16 bytes long.
 Data: < X&#204;&#245;{           > 18 58 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017BF5CBF5A0, 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 0x0000017BF5CC4780, 16 bytes long.
 Data: <&#240;W&#204;&#245;{           > F0 57 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017BF5CBFAE0, 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 0x0000017BF5CC5090, 16 bytes long.
 Data: <8W&#204;&#245;{           > 38 57 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017BF5CC5180, 16 bytes long.
 Data: < W&#204;&#245;{           > 10 57 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017BF5CC4960, 16 bytes long.
 Data: <&#232;V&#204;&#245;{           > E8 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017BF5CC4730, 16 bytes long.
 Data: <&#192;V&#204;&#245;{           > C0 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017BF5CC5450, 16 bytes long.
 Data: < V&#204;&#245;{           > 98 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017BF5CC4B40, 16 bytes long.
 Data: <pV&#204;&#245;{           > 70 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017BF5CC46E0, 16 bytes long.
 Data: <`&#199;&#202;&#245;{           > 60 C7 CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017BF5CAC760, 40 bytes long.
 Data: <&#224;F&#204;&#245;{    &#159;&#179;&#247;{   > E0 46 CC F5 7B 01 00 00 10 9F B3 F7 7B 01 00 00 
{260} normal block at 0x0000017BF5CC4D20, 16 bytes long.
 Data: <PV&#204;&#245;{           > 50 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017BF5CC5130, 16 bytes long.
 Data: <(V&#204;&#245;{           > 28 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017BF5CBFDE0, 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 0x0000017BF5CC4EB0, 16 bytes long.
 Data: < V&#204;&#245;{           > 00 56 CC F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017BF5CC5600, 992 bytes long.
 Data: <&#176;N&#204;&#245;{   &#224;&#253;&#203;&#245;{   > B0 4E CC F5 7B 01 00 00 E0 FD CB F5 7B 01 00 00 
{92} normal block at 0x0000017BF5CBF540, 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 0x0000017BF5CBECD0, 16 bytes long.
 Data: <0&#190;&#202;&#245;{           > 30 BE CA F5 7B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000017BF5CABE30, 40 bytes long.
 Data: <&#208;&#236;&#203;&#245;{   @&#245;&#203;&#245;{   > D0 EC CB F5 7B 01 00 00 40 F5 CB F5 7B 01 00 00 
{69} normal block at 0x0000017BF5CBEA50, 16 bytes long.
 Data: < &#234;Pi&#246;           > 80 EA 50 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017BF5CBE910, 16 bytes long.
 Data: <@&#233;Pi&#246;           > 40 E9 50 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017BF5CBEA00, 16 bytes long.
 Data: <&#248;WMi&#246;           > F8 57 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017BF5CBEF50, 16 bytes long.
 Data: <&#216;WMi&#246;           > D8 57 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017BF5CBE9B0, 16 bytes long.
 Data: <P Mi&#246;           > 50 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017BF5CBE640, 16 bytes long.
 Data: <0 Mi&#246;           > 30 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017BF5CBE690, 16 bytes long.
 Data: <&#224; Mi&#246;           > E0 02 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017BF5CBE230, 16 bytes long.
 Data: <  Mi&#246;           > 10 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017BF5CBEFA0, 16 bytes long.
 Data: <p Mi&#246;           > 70 04 4D 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017BF5CBE5A0, 16 bytes long.
 Data: < &#192;Ki&#246;           > 18 C0 4B 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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