Task 38699526

Name test_545-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2240_0
Workunit 31639919
Created 4 Nov 2026, 13:32:31 UTC
Sent 4 Nov 2026, 13:32:38 UTC
Report deadline 9 Nov 2026, 13:32:38 UTC
Received 4 Nov 2026, 18:27:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 18 min 15 sec
CPU time 1 hours 12 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 643.27 MB
Peak swap size 2.32 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:10:38 (10592): wrapper (7.9.26016): starting
18:10:38 (10592): 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
18:10:40 (10592): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:10:40 (10592): 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\0\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\0\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
19:26:09 (10592): C:/Windows/system32/cmd.exe exited; CPU time 4346.062500
19:26:09 (10592): 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: 51419097 bytes.
Dumping objects ->
{3835177} normal block at 0x0000027E52913180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x0000027E529127E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000027E50EB09E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x0000027E50EB0AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x0000027E50EB0970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x0000027E52A5BC00, 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) : {3835089} normal block at 0x0000027E50EA6FB0, 8 bytes long.
 Data: <  &#232;P~   > 00 00 E8 50 7E 02 00 00 
{3833945} normal block at 0x0000027E50EA6330, 8 bytes long.
 Data: <`-&#163;R~   > 60 2D A3 52 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000027E50EB0D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027E50E9A960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000027E50EB22C0, 16 bytes long.
 Data: <h3&#235;P~           > 68 33 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E50EB2220, 16 bytes long.
 Data: <@3&#235;P~           > 40 33 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027E50EAC890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000027E50EB2AE0, 16 bytes long.
 Data: < 3&#235;P~           > 18 33 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027E50EB2400, 16 bytes long.
 Data: <&#240;2&#235;P~           > F0 32 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E50EB24A0, 16 bytes long.
 Data: <&#200;2&#235;P~           > C8 32 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E50EB1F00, 16 bytes long.
 Data: <&#160;2&#235;P~           > A0 32 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027E50EB05F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000027E50EB1EB0, 16 bytes long.
 Data: < &#181;&#233;P~           > 18 B5 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027E50EACEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000027E50EB1E60, 16 bytes long.
 Data: <&#240;&#180;&#233;P~           > F0 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027E50EB2090, 16 bytes long.
 Data: <&#200;&#180;&#233;P~           > C8 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E50EB28B0, 16 bytes long.
 Data: <&#160;&#180;&#233;P~           > A0 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027E50EB2A90, 16 bytes long.
 Data: <x&#180;&#233;P~           > 78 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027E50EB1FF0, 16 bytes long.
 Data: <P&#180;&#233;P~           > 50 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E50EB2860, 16 bytes long.
 Data: <(&#180;&#233;P~           > 28 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027E50EAC6B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000027E50EB2450, 16 bytes long.
 Data: < &#180;&#233;P~           > 00 B4 E9 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027E50E9B400, 320 bytes long.
 Data: <P$&#235;P~   &#176;&#198;&#234;P~   > 50 24 EB 50 7E 02 00 00 B0 C6 EA 50 7E 02 00 00 
{268} normal block at 0x0000027E50EB1DC0, 16 bytes long.
 Data: < 2&#235;P~           > 80 32 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027E50EB23B0, 16 bytes long.
 Data: <X2&#235;P~           > 58 32 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E50EACD70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000027E50EB1F50, 16 bytes long.
 Data: <02&#235;P~           > 30 32 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027E50EACBF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000027E50EB2130, 16 bytes long.
 Data: <x1&#235;P~           > 78 31 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027E50EB2B80, 16 bytes long.
 Data: <P1&#235;P~           > 50 31 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027E50EB2270, 16 bytes long.
 Data: <(1&#235;P~           > 28 31 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027E50EB2310, 16 bytes long.
 Data: < 1&#235;P~           > 00 31 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027E50EB29F0, 16 bytes long.
 Data: <&#216;0&#235;P~           > D8 30 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027E50EB2770, 16 bytes long.
 Data: <&#176;0&#235;P~           > B0 30 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027E50EB1D20, 16 bytes long.
 Data: <  &#235;P~           > 80 05 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027E50EB0580, 40 bytes long.
 Data: <  &#235;P~    &#188;&#165;R~   > 20 1D EB 50 7E 02 00 00 00 BC A5 52 7E 02 00 00 
{254} normal block at 0x0000027E50EB2040, 16 bytes long.
 Data: < 0&#235;P~           > 90 30 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027E50EB1E10, 16 bytes long.
 Data: <h0&#235;P~           > 68 30 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027E50EAC2F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000027E50EB20E0, 16 bytes long.
 Data: <@0&#235;P~           > 40 30 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000027E50EB3040, 992 bytes long.
 Data: <&#224; &#235;P~   &#240;&#194;&#234;P~   > E0 20 EB 50 7E 02 00 00 F0 C2 EA 50 7E 02 00 00 
{86} normal block at 0x0000027E50EAC4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000027E50EA66F0, 16 bytes long.
 Data: <&#160; &#235;P~           > A0 04 EB 50 7E 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000027E50EB04A0, 40 bytes long.
 Data: <&#240;f&#234;P~   &#208;&#196;&#234;P~   > F0 66 EA 50 7E 02 00 00 D0 C4 EA 50 7E 02 00 00 
{63} normal block at 0x0000027E50EA6E70, 16 bytes long.
 Data: < &#234; &#197;&#247;           > 80 EA 12 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027E50EA6F60, 16 bytes long.
 Data: <@&#233; &#197;&#247;           > 40 E9 12 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027E50EA6420, 16 bytes long.
 Data: <&#248;W &#197;&#247;           > F8 57 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027E50EA6E20, 16 bytes long.
 Data: <&#216;W &#197;&#247;           > D8 57 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027E50EA66A0, 16 bytes long.
 Data: <P  &#197;&#247;           > 50 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027E50EA6920, 16 bytes long.
 Data: <0  &#197;&#247;           > 30 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027E50EA62E0, 16 bytes long.
 Data: <&#224;  &#197;&#247;           > E0 02 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027E50EA68D0, 16 bytes long.
 Data: <   &#197;&#247;           > 10 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027E50EA6F10, 16 bytes long.
 Data: <p  &#197;&#247;           > 70 04 0F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000027E50EA6470, 16 bytes long.
 Data: < &#192; &#197;&#247;           > 18 C0 0D C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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