Task 38699477

Name test_7-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND6747_0
Workunit 31639875
Created 4 Nov 2026, 10:36:30 UTC
Sent 4 Nov 2026, 10:36:31 UTC
Report deadline 9 Nov 2026, 10:36:31 UTC
Received 4 Nov 2026, 14:32:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 18 min 41 sec
CPU time 1 hours 12 min 2 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 650.62 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>
14:15:04 (6072): wrapper (7.9.26016): starting
14:15:04 (6072): 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
14:15:06 (6072): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:15:06 (6072): 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
15:31:00 (6072): C:/Windows/system32/cmd.exe exited; CPU time 4322.421875
15:31:00 (6072): 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: 52586315 bytes.
Dumping objects ->
{3835177} normal block at 0x000001A40E4A26D0, 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 0x000001A40E4A2350, 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 0x000001A40C9A0AC0, 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 0x000001A40C9A0B30, 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 0x000001A40C9A0A50, 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 0x000001A40E54C880, 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 0x000001A40C996A60, 8 bytes long.
 Data: <  4 &#164;   > 00 00 34 0E A4 01 00 00 
{3833945} normal block at 0x000001A40C996970, 8 bytes long.
 Data: < xc &#164;   > 00 78 63 0E A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001A40C9A0D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A40C98A960, 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 0x000001A40C9A25E0, 16 bytes long.
 Data: <h3&#154; &#164;           > 68 33 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A40C9A2680, 16 bytes long.
 Data: <@3&#154; &#164;           > 40 33 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A40C99C110, 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 0x000001A40C9A2360, 16 bytes long.
 Data: < 3&#154; &#164;           > 18 33 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A40C9A1CD0, 16 bytes long.
 Data: <&#240;2&#154; &#164;           > F0 32 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A40C9A2310, 16 bytes long.
 Data: <&#200;2&#154; &#164;           > C8 32 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A40C9A22C0, 16 bytes long.
 Data: <&#160;2&#154; &#164;           > A0 32 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A40C9A0580, 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 0x000001A40C9A2860, 16 bytes long.
 Data: <H&#185;  &#164;           > 48 B9 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A40C99CA10, 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 0x000001A40C9A29A0, 16 bytes long.
 Data: < &#185;  &#164;           > 20 B9 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A40C9A2950, 16 bytes long.
 Data: <&#248;&#184;  &#164;           > F8 B8 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A40C9A2B80, 16 bytes long.
 Data: <&#208;&#184;  &#164;           > D0 B8 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A40C9A2130, 16 bytes long.
 Data: <&#168;&#184;  &#164;           > A8 B8 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A40C9A2040, 16 bytes long.
 Data: < &#184;  &#164;           > 80 B8 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A40C9A2900, 16 bytes long.
 Data: <X&#184;  &#164;           > 58 B8 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A40C99CC50, 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 0x000001A40C9A24A0, 16 bytes long.
 Data: <0&#184;  &#164;           > 30 B8 98 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A40C98B830, 320 bytes long.
 Data: <&#160;$&#154; &#164;   P&#204;  &#164;   > A0 24 9A 0C A4 01 00 00 50 CC 99 0C A4 01 00 00 
{268} normal block at 0x000001A40C9A2630, 16 bytes long.
 Data: < 2&#154; &#164;           > 80 32 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A40C9A2AE0, 16 bytes long.
 Data: <X2&#154; &#164;           > 58 32 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A40C99C0B0, 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 0x000001A40C9A27C0, 16 bytes long.
 Data: <02&#154; &#164;           > 30 32 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A40C99C530, 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 0x000001A40C9A1D20, 16 bytes long.
 Data: <x1&#154; &#164;           > 78 31 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A40C9A2BD0, 16 bytes long.
 Data: <P1&#154; &#164;           > 50 31 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A40C9A2270, 16 bytes long.
 Data: <(1&#154; &#164;           > 28 31 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A40C9A1E60, 16 bytes long.
 Data: < 1&#154; &#164;           > 00 31 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A40C9A20E0, 16 bytes long.
 Data: <&#216;0&#154; &#164;           > D8 30 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A40C9A21D0, 16 bytes long.
 Data: <&#176;0&#154; &#164;           > B0 30 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A40C9A1FF0, 16 bytes long.
 Data: <@ &#154; &#164;           > 40 07 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A40C9A0740, 40 bytes long.
 Data: <&#240; &#154; &#164;    &#200;T &#164;   > F0 1F 9A 0C A4 01 00 00 80 C8 54 0E A4 01 00 00 
{254} normal block at 0x000001A40C9A2180, 16 bytes long.
 Data: < 0&#154; &#164;           > 90 30 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A40C9A1DC0, 16 bytes long.
 Data: <h0&#154; &#164;           > 68 30 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A40C99CFB0, 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 0x000001A40C9A1FA0, 16 bytes long.
 Data: <@0&#154; &#164;           > 40 30 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001A40C9A3040, 992 bytes long.
 Data: <&#160; &#154; &#164;   &#176;&#207;  &#164;   > A0 1F 9A 0C A4 01 00 00 B0 CF 99 0C A4 01 00 00 
{86} normal block at 0x000001A40C99CAD0, 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 0x000001A40C9966A0, 16 bytes long.
 Data: <` &#154; &#164;           > 60 06 9A 0C A4 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001A40C9A0660, 40 bytes long.
 Data: <&#160;f  &#164;   &#208;&#202;  &#164;   > A0 66 99 0C A4 01 00 00 D0 CA 99 0C A4 01 00 00 
{63} normal block at 0x000001A40C996D30, 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 0x000001A40C996A10, 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 0x000001A40C9962E0, 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 0x000001A40C996C90, 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 0x000001A40C996BF0, 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 0x000001A40C996560, 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 0x000001A40C996650, 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 0x000001A40C996E20, 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 0x000001A40C996290, 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 0x000001A40C997000, 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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