Task 38681584

Name test_907-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1048_0
Workunit 31623245
Created 27 Oct 2026, 4:31:33 UTC
Sent 27 Oct 2026, 4:31:34 UTC
Report deadline 1 Nov 2026, 4:31:34 UTC
Received 27 Oct 2026, 5:21:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549940
Run time 48 min 25 sec
CPU time 46 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.54 MB
Peak swap size 5.26 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:34:52 (1204): wrapper (7.9.26016): starting
21:34:52 (1204): 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
21:34:54 (1204): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:34:54 (1204): 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 'E:\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 'E:\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
22:21:06 (1204): C:/Windows/system32/cmd.exe exited; CPU time 2785.750000
22:21:06 (1204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 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: 32263657 bytes.
Dumping objects ->
{3835223} normal block at 0x000001727DEBBFB0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001727DEBBF40, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001727DEBBD80, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000001727DEBC410, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000001727DEBC2C0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000001727FA467A0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x000001727FAA3790, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835134} normal block at 0x000001727DEB7040, 8 bytes long.
 Data: <  | r   > 00 00 7C 7F 72 01 00 00 
{3834539} normal block at 0x000001727FAA3BF0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001727DEB67D0, 8 bytes long.
 Data: <&#224;&#217;&#165; r   > E0 D9 A5 7F 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001727DEC2000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001727DEA5DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001727DEC3360, 16 bytes long.
 Data: < W&#236;}r           > 88 57 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001727DEC3B80, 16 bytes long.
 Data: <`W&#236;}r           > 60 57 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001727DEBD490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001727DEC3A40, 16 bytes long.
 Data: <8W&#236;}r           > 38 57 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001727DEC3310, 16 bytes long.
 Data: < W&#236;}r           > 10 57 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001727DEC3860, 16 bytes long.
 Data: <&#232;V&#236;}r           > E8 56 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001727DEC3770, 16 bytes long.
 Data: <&#192;V&#236;}r           > C0 56 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001727DEBC020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001727DEC36D0, 16 bytes long.
 Data: <H]&#234;}r           > 48 5D EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001727DEBCE30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001727DEC32C0, 16 bytes long.
 Data: < ]&#234;}r           > 20 5D EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001727DEC3FE0, 16 bytes long.
 Data: <&#248;\&#234;}r           > F8 5C EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001727DEC34A0, 16 bytes long.
 Data: <&#208;\&#234;}r           > D0 5C EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001727DEC3680, 16 bytes long.
 Data: <&#168;\&#234;}r           > A8 5C EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001727DEC35E0, 16 bytes long.
 Data: < \&#234;}r           > 80 5C EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001727DEC37C0, 16 bytes long.
 Data: <X\&#234;}r           > 58 5C EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001727DEBCFB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001727DEC3270, 16 bytes long.
 Data: <0\&#234;}r           > 30 5C EA 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001727DEA5C30, 320 bytes long.
 Data: <p2&#236;}r   &#176;&#207;&#235;}r   > 70 32 EC 7D 72 01 00 00 B0 CF EB 7D 72 01 00 00 
{272} normal block at 0x000001727DEC3590, 16 bytes long.
 Data: <&#160;V&#236;}r           > A0 56 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001727DEC3900, 16 bytes long.
 Data: <xV&#236;}r           > 78 56 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001727DEBD670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001727DEC31D0, 16 bytes long.
 Data: <PV&#236;}r           > 50 56 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001727DEBD2B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001727DEC3950, 16 bytes long.
 Data: < U&#236;}r           > 98 55 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001727DEC3450, 16 bytes long.
 Data: <pU&#236;}r           > 70 55 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001727DEC3B30, 16 bytes long.
 Data: <HU&#236;}r           > 48 55 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001727DEC3540, 16 bytes long.
 Data: < U&#236;}r           > 20 55 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001727DEC3130, 16 bytes long.
 Data: <&#248;T&#236;}r           > F8 54 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001727DEC39F0, 16 bytes long.
 Data: <&#208;T&#236;}r           > D0 54 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001727DEC3F90, 16 bytes long.
 Data: <p&#193;&#235;}r           > 70 C1 EB 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001727DEBC170, 40 bytes long.
 Data: < ?&#236;}r   &#160;g&#164; r   > 90 3F EC 7D 72 01 00 00 A0 67 A4 7F 72 01 00 00 
{258} normal block at 0x000001727DEC3180, 16 bytes long.
 Data: <&#176;T&#236;}r           > B0 54 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001727DEC3810, 16 bytes long.
 Data: < T&#236;}r           > 88 54 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001727DEBD610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001727DEC3F40, 16 bytes long.
 Data: <`T&#236;}r           > 60 54 EC 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001727DEC5460, 992 bytes long.
 Data: <@?&#236;}r    &#214;&#235;}r   > 40 3F EC 7D 72 01 00 00 10 D6 EB 7D 72 01 00 00 
{90} normal block at 0x000001727DEBD4F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001727DEB6780, 16 bytes long.
 Data: <&#240;&#189;&#235;}r           > F0 BD EB 7D 72 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001727DEBBDF0, 40 bytes long.
 Data: < g&#235;}r   &#240;&#212;&#235;}r   > 80 67 EB 7D 72 01 00 00 F0 D4 EB 7D 72 01 00 00 
{67} normal block at 0x000001727DEB6730, 16 bytes long.
 Data: < &#234;&#146; &#247;           > 80 EA 92 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001727DEB6EB0, 16 bytes long.
 Data: <@&#233;&#146; &#247;           > 40 E9 92 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001727DEB6E60, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001727DEB66E0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001727DEB73B0, 16 bytes long.
 Data: <P   &#247;           > 50 04 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001727DEB7310, 16 bytes long.
 Data: <0   &#247;           > 30 04 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001727DEB7180, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001727DEB6D20, 16 bytes long.
 Data: <    &#247;           > 10 04 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001727DEB6B40, 16 bytes long.
 Data: <p   &#247;           > 70 04 8F 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001727DEB69B0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 8D 0B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra