Task 38669907

Name test_126-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND6041_0
Workunit 31612200
Created 25 Oct 2026, 15:54:41 UTC
Sent 25 Oct 2026, 15:54:45 UTC
Report deadline 30 Oct 2026, 15:54:45 UTC
Received 27 Oct 2026, 11:43:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613320
Run time 22 min 25 sec
CPU time 20 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.34 MB
Peak swap size 10.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:19:17 (9964): wrapper (7.9.26016): starting
12:19:17 (9964): 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
12:19:18 (9964): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:19:18 (9964): 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
12:40:42 (9964): C:/Windows/system32/cmd.exe exited; CPU time 1230.453125
12:40:42 (9964): 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: 19750829 bytes.
Dumping objects ->
{3835498} normal block at 0x000001692B5A6510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001692B5A64A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001692B5A6120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x000001692B5A6660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000001692B5A66D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x000001692D3F9EB0, 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) : {3835410} normal block at 0x000001692B59D7E0, 8 bytes long.
 Data: <  &#163;+i   > 00 00 A3 2B 69 01 00 00 
{3833963} normal block at 0x000001692B59D650, 8 bytes long.
 Data: <P&#170;\+i   > 50 AA 5C 2B 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001692B5A1050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001692B58EC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001692B5A5300, 16 bytes long.
 Data: <&#248;^Z+i           > F8 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001692B5A5530, 16 bytes long.
 Data: <&#208;^Z+i           > D0 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001692B59FB40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001692B5A53F0, 16 bytes long.
 Data: <&#168;^Z+i           > A8 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001692B5A48B0, 16 bytes long.
 Data: < ^Z+i           > 80 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001692B5A49F0, 16 bytes long.
 Data: <X^Z+i           > 58 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001692B5A4860, 16 bytes long.
 Data: <0^Z+i           > 30 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001692B5A6350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001692B5A4C70, 16 bytes long.
 Data: <X Y+i           > 58 8F 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001692B59EE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001692B5A4D60, 16 bytes long.
 Data: <0 Y+i           > 30 8F 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001692B5A4E00, 16 bytes long.
 Data: <  Y+i           > 08 8F 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001692B5A5120, 16 bytes long.
 Data: <&#224;&#142;Y+i           > E0 8E 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001692B5A4DB0, 16 bytes long.
 Data: <&#184;&#142;Y+i           > B8 8E 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001692B5A4810, 16 bytes long.
 Data: < &#142;Y+i           > 90 8E 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001692B5A5760, 16 bytes long.
 Data: <h&#142;Y+i           > 68 8E 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001692B59FA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001692B5A5620, 16 bytes long.
 Data: <@&#142;Y+i           > 40 8E 59 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001692B598E40, 320 bytes long.
 Data: < VZ+i    &#250;Y+i   > 20 56 5A 2B 69 01 00 00 80 FA 59 2B 69 01 00 00 
{277} normal block at 0x000001692B5A54E0, 16 bytes long.
 Data: < ^Z+i           > 10 5E 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001692B5A5670, 16 bytes long.
 Data: <&#232;]Z+i           > E8 5D 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001692B59F6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001692B5A4A40, 16 bytes long.
 Data: <&#192;]Z+i           > C0 5D 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001692B59F300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001692B5A4D10, 16 bytes long.
 Data: < ]Z+i           > 08 5D 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001692B5A5210, 16 bytes long.
 Data: <&#224;\Z+i           > E0 5C 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001692B5A4950, 16 bytes long.
 Data: <&#184;\Z+i           > B8 5C 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001692B5A5710, 16 bytes long.
 Data: < \Z+i           > 90 5C 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001692B5A53A0, 16 bytes long.
 Data: <h\Z+i           > 68 5C 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001692B5A4B30, 16 bytes long.
 Data: <@\Z+i           > 40 5C 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001692B5A4EF0, 16 bytes long.
 Data: <0&#192;X+i           > 30 C0 58 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001692B58C030, 40 bytes long.
 Data: <&#240;NZ+i   &#176;&#158;?-i   > F0 4E 5A 2B 69 01 00 00 B0 9E 3F 2D 69 01 00 00 
{263} normal block at 0x000001692B5A5440, 16 bytes long.
 Data: < \Z+i           > 20 5C 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001692B5A5490, 16 bytes long.
 Data: <&#248;[Z+i           > F8 5B 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001692B59F3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001692B5A52B0, 16 bytes long.
 Data: <&#208;[Z+i           > D0 5B 5A 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001692B5A5BD0, 992 bytes long.
 Data: <&#176;RZ+i   &#192;&#243;Y+i   > B0 52 5A 2B 69 01 00 00 C0 F3 59 2B 69 01 00 00 
{95} normal block at 0x000001692B59F240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001692B59D6F0, 16 bytes long.
 Data: <&#176;&#213;X+i           > B0 D5 58 2B 69 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001692B58D5B0, 40 bytes long.
 Data: <&#240;&#214;Y+i   @&#242;Y+i   > F0 D6 59 2B 69 01 00 00 40 F2 59 2B 69 01 00 00 
{72} normal block at 0x000001692B59D3D0, 16 bytes long.
 Data: < &#234; &#177;&#246;           > 80 EA 81 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001692B59DD30, 16 bytes long.
 Data: <@&#233; &#177;&#246;           > 40 E9 81 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001692B59D9C0, 16 bytes long.
 Data: <&#248;W~&#177;&#246;           > F8 57 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001692B59D330, 16 bytes long.
 Data: <&#216;W~&#177;&#246;           > D8 57 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001692B59D380, 16 bytes long.
 Data: <P ~&#177;&#246;           > 50 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001692B59DB00, 16 bytes long.
 Data: <0 ~&#177;&#246;           > 30 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001692B59D2E0, 16 bytes long.
 Data: <&#224; ~&#177;&#246;           > E0 02 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001692B59D290, 16 bytes long.
 Data: <  ~&#177;&#246;           > 10 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001692B59D790, 16 bytes long.
 Data: <p ~&#177;&#246;           > 70 04 7E B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001692B59DF60, 16 bytes long.
 Data: < &#192;|&#177;&#246;           > 18 C0 7C B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra