Task 38675929

Name test_202-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7171_0
Workunit 31617874
Created 26 Oct 2026, 9:44:42 UTC
Sent 26 Oct 2026, 9:44:44 UTC
Report deadline 31 Oct 2026, 9:44:44 UTC
Received 26 Oct 2026, 14:34:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640482
Run time 4 hours 43 min 3 sec
CPU time 4 hours 39 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,524.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.33 MB
Peak swap size 6.63 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:48:32 (3052): wrapper (7.9.26016): starting
05:48:32 (3052): 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
05:48:35 (3052): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:35 (3052): 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\7\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\7\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
10:33:43 (3052): C:/Windows/system32/cmd.exe exited; CPU time 16797.859375
10:33:43 (3052): 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: 260742879 bytes.
Dumping objects ->
{3835319} normal block at 0x0000027AF8F2F0F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000027AF8F2F320, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000027AF8F2E8A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000027AF7313350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000027AF73132E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000027AF8EDAE40, 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) : {3835231} normal block at 0x0000027AF730C830, 8 bytes long.
 Data: <  {&#247;z   > 00 00 7B F7 7A 02 00 00 
{3833951} normal block at 0x0000027AF730D230, 8 bytes long.
 Data: <&#240;&#181;&#243;&#248;z   > F0 B5 F3 F8 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000027AF730EBC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027AF72FEAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000027AF7314D20, 16 bytes long.
 Data: <&#232;@1&#247;z           > E8 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027AF73148C0, 16 bytes long.
 Data: <&#192;@1&#247;z           > C0 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027AF730DB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000027AF7314870, 16 bytes long.
 Data: < @1&#247;z           > 98 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027AF7314E10, 16 bytes long.
 Data: <p@1&#247;z           > 70 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027AF7314C30, 16 bytes long.
 Data: <H@1&#247;z           > 48 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027AF7315180, 16 bytes long.
 Data: < @1&#247;z           > 20 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027AF7312FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000027AF73150E0, 16 bytes long.
 Data: < &#198;/&#247;z           > 08 C6 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027AF730D8D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000027AF7314DC0, 16 bytes long.
 Data: <&#224;&#197;/&#247;z           > E0 C5 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027AF7314CD0, 16 bytes long.
 Data: <&#184;&#197;/&#247;z           > B8 C5 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027AF7314D70, 16 bytes long.
 Data: < &#197;/&#247;z           > 90 C5 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027AF7314230, 16 bytes long.
 Data: <h&#197;/&#247;z           > 68 C5 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027AF7314EB0, 16 bytes long.
 Data: <@&#197;/&#247;z           > 40 C5 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027AF7314B90, 16 bytes long.
 Data: < &#197;/&#247;z           > 18 C5 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027AF730D630, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{273} normal block at 0x0000027AF7314320, 16 bytes long.
 Data: <&#240;&#196;/&#247;z           > F0 C4 2F F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027AF72FC4F0, 320 bytes long.
 Data: < C1&#247;z   0&#214;0&#247;z   > 20 43 31 F7 7A 02 00 00 30 D6 30 F7 7A 02 00 00 
{271} normal block at 0x0000027AF7314F00, 16 bytes long.
 Data: < @1&#247;z           > 00 40 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027AF7314780, 16 bytes long.
 Data: <&#216;?1&#247;z           > D8 3F 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027AF730E350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000027AF7314E60, 16 bytes long.
 Data: <&#176;?1&#247;z           > B0 3F 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027AF730E170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000027AF7314550, 16 bytes long.
 Data: <&#248;>1&#247;z           > F8 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027AF73143C0, 16 bytes long.
 Data: <&#208;>1&#247;z           > D0 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027AF7315130, 16 bytes long.
 Data: <&#168;>1&#247;z           > A8 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027AF730D2D0, 16 bytes long.
 Data: < >1&#247;z           > 80 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027AF730D000, 16 bytes long.
 Data: <X>1&#247;z           > 58 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027AF730D190, 16 bytes long.
 Data: <0>1&#247;z           > 30 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027AF730CB50, 16 bytes long.
 Data: <&#208;61&#247;z           > D0 36 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027AF73136D0, 40 bytes long.
 Data: <P&#203;0&#247;z   @&#174;&#237;&#248;z   > 50 CB 30 F7 7A 02 00 00 40 AE ED F8 7A 02 00 00 
{257} normal block at 0x0000027AF730CAB0, 16 bytes long.
 Data: < >1&#247;z           > 10 3E 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027AF730D3C0, 16 bytes long.
 Data: <&#232;=1&#247;z           > E8 3D 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027AF730D750, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000027AF730CE20, 16 bytes long.
 Data: <&#192;=1&#247;z           > C0 3D 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027AF7313DC0, 992 bytes long.
 Data: < &#206;0&#247;z   P&#215;0&#247;z   > 20 CE 30 F7 7A 02 00 00 50 D7 30 F7 7A 02 00 00 
{89} normal block at 0x0000027AF730DC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000027AF730C600, 16 bytes long.
 Data: < 11&#247;z           > 90 31 31 F7 7A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000027AF7313190, 40 bytes long.
 Data: < &#198;0&#247;z    &#220;0&#247;z   > 00 C6 30 F7 7A 02 00 00 90 DC 30 F7 7A 02 00 00 
{66} normal block at 0x0000027AF730CE70, 16 bytes long.
 Data: < &#234;q&#206;&#247;           > 80 EA 71 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027AF730D0F0, 16 bytes long.
 Data: <@&#233;q&#206;&#247;           > 40 E9 71 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027AF730CF60, 16 bytes long.
 Data: <&#248;Wn&#206;&#247;           > F8 57 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027AF730C8D0, 16 bytes long.
 Data: <&#216;Wn&#206;&#247;           > D8 57 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027AF730C6A0, 16 bytes long.
 Data: <P n&#206;&#247;           > 50 04 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027AF730C7E0, 16 bytes long.
 Data: <0 n&#206;&#247;           > 30 04 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027AF730C560, 16 bytes long.
 Data: <&#224; n&#206;&#247;           > E0 02 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027AF730D140, 16 bytes long.
 Data: <  n&#206;&#247;           > 10 04 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027AF730C790, 16 bytes long.
 Data: <p n&#206;&#247;           > 70 04 6E CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027AF730C5B0, 16 bytes long.
 Data: < &#192;l&#206;&#247;           > 18 C0 6C CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra