Task 38699103

Name test_614-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND2282_0
Workunit 31639540
Created 3 Nov 2026, 14:19:29 UTC
Sent 3 Nov 2026, 14:19:31 UTC
Report deadline 8 Nov 2026, 14:19:31 UTC
Received 3 Nov 2026, 19:34:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 17 min 56 sec
CPU time 1 hours 11 min 28 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 656.36 MB
Peak swap size 2.32 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:18:08 (11808): wrapper (7.9.26016): starting
19:18:08 (11808): 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
19:18:10 (11808): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:18:10 (11808): 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
20:33:14 (11808): C:/Windows/system32/cmd.exe exited; CPU time 4288.234375
20:33:14 (11808): 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: 52195391 bytes.
Dumping objects ->
{3835177} normal block at 0x000001EF8D8E7360, 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 0x000001EF8D8E7E50, 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 0x000001EF8BCD1BA0, 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 0x000001EF8BCD1C80, 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 0x000001EF8BCD22A0, 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 0x000001EF8D7FC8D0, 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 0x000001EF8BCC7300, 8 bytes long.
 Data: <  Y&#141;&#239;   > 00 00 59 8D EF 01 00 00 
{3833945} normal block at 0x000001EF8BCC6EF0, 8 bytes long.
 Data: <Pd&#142;&#141;&#239;   > 50 64 8E 8D EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001EF8BCD28A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF8BCBA960, 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 0x000001EF8BCD44C0, 16 bytes long.
 Data: <&#216;J&#205;&#139;&#239;           > D8 4A CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF8BCD3890, 16 bytes long.
 Data: <&#176;J&#205;&#139;&#239;           > B0 4A CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF8BCCD6B0, 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 0x000001EF8BCD4010, 16 bytes long.
 Data: < J&#205;&#139;&#239;           > 88 4A CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF8BCD3980, 16 bytes long.
 Data: <`J&#205;&#139;&#239;           > 60 4A CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF8BCD4380, 16 bytes long.
 Data: <8J&#205;&#139;&#239;           > 38 4A CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF8BCD4510, 16 bytes long.
 Data: < J&#205;&#139;&#239;           > 10 4A CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF8BCD1D60, 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 0x000001EF8BCD41A0, 16 bytes long.
 Data: <h&#185;&#203;&#139;&#239;           > 68 B9 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF8BCCD590, 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 0x000001EF8BCD3BB0, 16 bytes long.
 Data: <@&#185;&#203;&#139;&#239;           > 40 B9 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EF8BCD3D40, 16 bytes long.
 Data: < &#185;&#203;&#139;&#239;           > 18 B9 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF8BCD3A70, 16 bytes long.
 Data: <&#240;&#184;&#203;&#139;&#239;           > F0 B8 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EF8BCD4330, 16 bytes long.
 Data: <&#200;&#184;&#203;&#139;&#239;           > C8 B8 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF8BCD3840, 16 bytes long.
 Data: <&#160;&#184;&#203;&#139;&#239;           > A0 B8 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF8BCD37F0, 16 bytes long.
 Data: <x&#184;&#203;&#139;&#239;           > 78 B8 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF8BCCCC30, 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 0x000001EF8BCD41F0, 16 bytes long.
 Data: <P&#184;&#203;&#139;&#239;           > 50 B8 CB 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF8BCBB850, 320 bytes long.
 Data: <&#240;A&#205;&#139;&#239;   0&#204;&#204;&#139;&#239;   > F0 41 CD 8B EF 01 00 00 30 CC CC 8B EF 01 00 00 
{268} normal block at 0x000001EF8BCD3CF0, 16 bytes long.
 Data: <&#240;I&#205;&#139;&#239;           > F0 49 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF8BCD4560, 16 bytes long.
 Data: <&#200;I&#205;&#139;&#239;           > C8 49 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF8BCCD890, 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 0x000001EF8BCD4150, 16 bytes long.
 Data: <&#160;I&#205;&#139;&#239;           > A0 49 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF8BCCD050, 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 0x000001EF8BCD4470, 16 bytes long.
 Data: <&#232;H&#205;&#139;&#239;           > E8 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF8BCD3F20, 16 bytes long.
 Data: <&#192;H&#205;&#139;&#239;           > C0 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EF8BCD46F0, 16 bytes long.
 Data: < H&#205;&#139;&#239;           > 98 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EF8BCD46A0, 16 bytes long.
 Data: <pH&#205;&#139;&#239;           > 70 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EF8BCD4240, 16 bytes long.
 Data: <HH&#205;&#139;&#239;           > 48 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EF8BCD3C50, 16 bytes long.
 Data: < H&#205;&#139;&#239;           > 20 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EF8BCD43D0, 16 bytes long.
 Data: <&#192;!&#205;&#139;&#239;           > C0 21 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EF8BCD21C0, 40 bytes long.
 Data: <&#208;C&#205;&#139;&#239;   &#208;&#200; &#141;&#239;   > D0 43 CD 8B EF 01 00 00 D0 C8 7F 8D EF 01 00 00 
{254} normal block at 0x000001EF8BCD4420, 16 bytes long.
 Data: < H&#205;&#139;&#239;           > 00 48 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EF8BCD4600, 16 bytes long.
 Data: <&#216;G&#205;&#139;&#239;           > D8 47 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001EF8BCCCE70, 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 0x000001EF8BCD42E0, 16 bytes long.
 Data: <&#176;G&#205;&#139;&#239;           > B0 47 CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001EF8BCD47B0, 992 bytes long.
 Data: <&#224;B&#205;&#139;&#239;   p&#206;&#204;&#139;&#239;   > E0 42 CD 8B EF 01 00 00 70 CE CC 8B EF 01 00 00 
{86} normal block at 0x000001EF8BCCD950, 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 0x000001EF8BCC72B0, 16 bytes long.
 Data: <  &#205;&#139;&#239;           > 90 1F CD 8B EF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001EF8BCD1F90, 40 bytes long.
 Data: <&#176;r&#204;&#139;&#239;   P&#217;&#204;&#139;&#239;   > B0 72 CC 8B EF 01 00 00 50 D9 CC 8B EF 01 00 00 
{63} normal block at 0x000001EF8BCC7580, 16 bytes long.
 Data: < &#234;&#135;u&#247;           > 80 EA 87 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EF8BCC7260, 16 bytes long.
 Data: <@&#233;&#135;u&#247;           > 40 E9 87 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EF8BCC7490, 16 bytes long.
 Data: <&#248;W&#132;u&#247;           > F8 57 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EF8BCC7A80, 16 bytes long.
 Data: <&#216;W&#132;u&#247;           > D8 57 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EF8BCC7A30, 16 bytes long.
 Data: <P &#132;u&#247;           > 50 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EF8BCC73F0, 16 bytes long.
 Data: <0 &#132;u&#247;           > 30 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EF8BCC7940, 16 bytes long.
 Data: <&#224; &#132;u&#247;           > E0 02 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EF8BCC7710, 16 bytes long.
 Data: <  &#132;u&#247;           > 10 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EF8BCC78A0, 16 bytes long.
 Data: <p &#132;u&#247;           > 70 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001EF8BCC7210, 16 bytes long.
 Data: < &#192;&#130;u&#247;           > 18 C0 82 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra