Task 38679105

Name test_536-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND4289_0
Workunit 31620896
Created 26 Oct 2026, 19:29:07 UTC
Sent 26 Oct 2026, 19:29:14 UTC
Report deadline 31 Oct 2026, 19:29:14 UTC
Received 26 Oct 2026, 20:00:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606178
Run time 29 min 43 sec
CPU time 28 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.88 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
20:30:24 (10440): wrapper (7.9.26016): starting
20:30:24 (10440): 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
20:30:25 (10440): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:30:25 (10440): 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
20:59:07 (10440): C:/Windows/system32/cmd.exe exited; CPU time 1700.812500
20:59:07 (10440): 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: 35853433 bytes.
Dumping objects ->
{3835262} normal block at 0x0000010EC3BAB370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000010EC3BAB300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000010EC3BAB3E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000010EC3BAAAB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000010EC3BAB4C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000010EC574BD90, 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) : {3835174} normal block at 0x0000010EC3B7FC40, 8 bytes long.
 Data: <   &#196;    > 00 00 04 C4 0E 01 00 00 
{3833967} normal block at 0x0000010EC3B7F970, 8 bytes long.
 Data: < wz&#197;    > 90 77 7A C5 0E 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000010EC3B82E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000010EC3B78020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000010EC3B87AA0, 16 bytes long.
 Data: < &#135;&#184;&#195;            > 98 87 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000010EC3B88130, 16 bytes long.
 Data: <p&#135;&#184;&#195;            > 70 87 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000010EC3B82690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000010EC3B88270, 16 bytes long.
 Data: <H&#135;&#184;&#195;            > 48 87 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000010EC3B875F0, 16 bytes long.
 Data: < &#135;&#184;&#195;            > 20 87 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000010EC3B88220, 16 bytes long.
 Data: <&#248;&#134;&#184;&#195;            > F8 86 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000010EC3B880E0, 16 bytes long.
 Data: <&#208;&#134;&#184;&#195;            > D0 86 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000010EC3B85940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000010EC3B87960, 16 bytes long.
 Data: <  &#183;&#195;            > 98 04 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000010EC3B81B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000010EC3B87780, 16 bytes long.
 Data: <p &#183;&#195;            > 70 04 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000010EC3B87870, 16 bytes long.
 Data: <H &#183;&#195;            > 48 04 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000010EC3B876E0, 16 bytes long.
 Data: <  &#183;&#195;            > 20 04 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010EC3B87820, 16 bytes long.
 Data: <&#248; &#183;&#195;            > F8 03 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010EC3B87910, 16 bytes long.
 Data: <&#208; &#183;&#195;            > D0 03 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010EC3B88090, 16 bytes long.
 Data: <&#168; &#183;&#195;            > A8 03 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000010EC3B81E50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000010EC3B87730, 16 bytes long.
 Data: <  &#183;&#195;            > 80 03 B7 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000010EC3B70380, 320 bytes long.
 Data: <0w&#184;&#195;    P &#184;&#195;    > 30 77 B8 C3 0E 01 00 00 50 1E B8 C3 0E 01 00 00 
{279} normal block at 0x0000010EC3B87D70, 16 bytes long.
 Data: <&#176;&#134;&#184;&#195;            > B0 86 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010EC3B87C80, 16 bytes long.
 Data: < &#134;&#184;&#195;            > 88 86 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000010EC3B81D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000010EC3B881D0, 16 bytes long.
 Data: <`&#134;&#184;&#195;            > 60 86 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010EC3B82210, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000010EC3B88360, 16 bytes long.
 Data: <&#168;&#133;&#184;&#195;            > A8 85 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010EC3B87CD0, 16 bytes long.
 Data: < &#133;&#184;&#195;            > 80 85 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000010EC3B87E60, 16 bytes long.
 Data: <X&#133;&#184;&#195;            > 58 85 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010EC3B87AF0, 16 bytes long.
 Data: <0&#133;&#184;&#195;            > 30 85 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000010EC3B875A0, 16 bytes long.
 Data: < &#133;&#184;&#195;            > 08 85 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010EC3B87FF0, 16 bytes long.
 Data: <&#224;&#132;&#184;&#195;            > E0 84 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010EC3B87500, 16 bytes long.
 Data: <`_&#184;&#195;            > 60 5F B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010EC3B85F60, 40 bytes long.
 Data: < u&#184;&#195;     &#189;t&#197;    > 00 75 B8 C3 0E 01 00 00 90 BD 74 C5 0E 01 00 00 
{265} normal block at 0x0000010EC3B87C30, 16 bytes long.
 Data: <&#192;&#132;&#184;&#195;            > C0 84 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010EC3B87A50, 16 bytes long.
 Data: < &#132;&#184;&#195;            > 98 84 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000010EC3B820F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000010EC3B87A00, 16 bytes long.
 Data: <p&#132;&#184;&#195;            > 70 84 B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010EC3B88470, 992 bytes long.
 Data: < z&#184;&#195;    &#240; &#184;&#195;    > 00 7A B8 C3 0E 01 00 00 F0 20 B8 C3 0E 01 00 00 
{97} normal block at 0x0000010EC3B82450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000010EC3B7F8D0, 16 bytes long.
 Data: <P\&#184;&#195;            > 50 5C B8 C3 0E 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000010EC3B85C50, 40 bytes long.
 Data: <&#208;&#248;&#183;&#195;    P$&#184;&#195;    > D0 F8 B7 C3 0E 01 00 00 50 24 B8 C3 0E 01 00 00 
{74} normal block at 0x0000010EC3B7F880, 16 bytes long.
 Data: < &#234;&#254;&#199;&#247;           > 80 EA FE C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000010EC3B7FE20, 16 bytes long.
 Data: <@&#233;&#254;&#199;&#247;           > 40 E9 FE C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000010EC3B7F6A0, 16 bytes long.
 Data: <&#248;W&#251;&#199;&#247;           > F8 57 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000010EC3B7F5B0, 16 bytes long.
 Data: <&#216;W&#251;&#199;&#247;           > D8 57 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000010EC3B7F790, 16 bytes long.
 Data: <P &#251;&#199;&#247;           > 50 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000010EC3B7FBF0, 16 bytes long.
 Data: <0 &#251;&#199;&#247;           > 30 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010EC3B7F830, 16 bytes long.
 Data: <&#224; &#251;&#199;&#247;           > E0 02 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010EC3B7F420, 16 bytes long.
 Data: <  &#251;&#199;&#247;           > 10 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010EC3B7F4C0, 16 bytes long.
 Data: <p &#251;&#199;&#247;           > 70 04 FB C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000010EC3B7F7E0, 16 bytes long.
 Data: < &#192;&#249;&#199;&#247;           > 18 C0 F9 C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra