Task 38664514

Name test_165-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9920_0
Workunit 31607658
Created 24 Oct 2026, 23:43:11 UTC
Sent 24 Oct 2026, 23:43:14 UTC
Report deadline 29 Oct 2026, 23:43:14 UTC
Received 25 Oct 2026, 9:14:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648153
Run time 9 hours 23 min 56 sec
CPU time 8 hours 42 min 27 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 828.85 MB
Peak swap size 7.08 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:52:50 (41148): wrapper (7.9.26016): starting
18:52:50 (41148): 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
18:52:54 (41148): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:52:54 (41148): 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
04:14:03 (41148): C:/Windows/system32/cmd.exe exited; CPU time 31347.093750
04:14:03 (41148): 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: 867559607 bytes.
Dumping objects ->
{3835249} normal block at 0x0000027E828062A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000027E82806A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000027E82806D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000027E82806000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000027E82806930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x0000027E82630D50, 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) : {3835161} normal block at 0x0000027E80B0BCD0, 8 bytes long.
 Data: <  &#240; ~   > 00 00 F0 80 7E 02 00 00 
{3833977} normal block at 0x0000027E80B0BE10, 8 bytes long.
 Data: < &#232;&#175; ~   > 90 E8 AF 80 7E 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000027E80B124C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000027E80AFFA50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000027E80B171A0, 16 bytes long.
 Data: <&#168;&#130;&#177; ~           > A8 82 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000027E80B172E0, 16 bytes long.
 Data: < &#130;&#177; ~           > 80 82 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027E80B10550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000027E80B17EC0, 16 bytes long.
 Data: <X&#130;&#177; ~           > 58 82 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027E80B17420, 16 bytes long.
 Data: <0&#130;&#177; ~           > 30 82 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027E80B175B0, 16 bytes long.
 Data: < &#130;&#177; ~           > 08 82 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027E80B179C0, 16 bytes long.
 Data: <&#224; &#177; ~           > E0 81 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027E80B15920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000027E80B177E0, 16 bytes long.
 Data: <H&#165;&#176; ~           > 48 A5 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027E80B10310, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000027E80B17970, 16 bytes long.
 Data: < &#165;&#176; ~           > 20 A5 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027E80B17E20, 16 bytes long.
 Data: <&#248;&#164;&#176; ~           > F8 A4 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027E80B17920, 16 bytes long.
 Data: <&#208;&#164;&#176; ~           > D0 A4 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027E80B171F0, 16 bytes long.
 Data: <&#168;&#164;&#176; ~           > A8 A4 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027E80B17150, 16 bytes long.
 Data: < &#164;&#176; ~           > 80 A4 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027E80B17100, 16 bytes long.
 Data: <X&#164;&#176; ~           > 58 A4 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027E80B0F950, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000027E80B17880, 16 bytes long.
 Data: <0&#164;&#176; ~           > 30 A4 B0 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027E80B0A430, 320 bytes long.
 Data: < x&#177; ~   P&#249;&#176; ~   > 80 78 B1 80 7E 02 00 00 50 F9 B0 80 7E 02 00 00 
{284} normal block at 0x0000027E80B174C0, 16 bytes long.
 Data: <&#192; &#177; ~           > C0 81 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027E80B17D80, 16 bytes long.
 Data: <  &#177; ~           > 98 81 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027E80B10370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000027E80B17290, 16 bytes long.
 Data: <p &#177; ~           > 70 81 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027E80B0FC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000027E80B17B00, 16 bytes long.
 Data: <&#184; &#177; ~           > B8 80 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027E80B17BA0, 16 bytes long.
 Data: <  &#177; ~           > 90 80 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027E80B17830, 16 bytes long.
 Data: <h &#177; ~           > 68 80 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027E80B17E70, 16 bytes long.
 Data: <@ &#177; ~           > 40 80 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027E80B17010, 16 bytes long.
 Data: <  &#177; ~           > 18 80 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027E80B17BF0, 16 bytes long.
 Data: <&#240; &#177; ~           > F0 7F B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027E80B170B0, 16 bytes long.
 Data: <`W&#177; ~           > 60 57 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027E80B15760, 40 bytes long.
 Data: <&#176;p&#177; ~   P c&#130;~   > B0 70 B1 80 7E 02 00 00 50 0D 63 82 7E 02 00 00 
{270} normal block at 0x0000027E80B17060, 16 bytes long.
 Data: <&#208; &#177; ~           > D0 7F B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027E80B16FC0, 16 bytes long.
 Data: <&#168; &#177; ~           > A8 7F B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027E80B0FDD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000027E80B17AB0, 16 bytes long.
 Data: <  &#177; ~           > 80 7F B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027E80B17F80, 992 bytes long.
 Data: <&#176;z&#177; ~   &#208;&#253;&#176; ~   > B0 7A B1 80 7E 02 00 00 D0 FD B0 80 7E 02 00 00 
{102} normal block at 0x0000027E80B100D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000027E80B0BD70, 16 bytes long.
 Data: <0U&#177; ~           > 30 55 B1 80 7E 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000027E80B15530, 40 bytes long.
 Data: <p&#189;&#176; ~   &#208; &#177; ~   > 70 BD B0 80 7E 02 00 00 D0 00 B1 80 7E 02 00 00 
{79} normal block at 0x0000027E80B0C3B0, 16 bytes long.
 Data: < &#234;&#130;M&#246;           > 80 EA 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000027E80B0B910, 16 bytes long.
 Data: <@&#233;&#130;M&#246;           > 40 E9 82 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000027E80B0B6E0, 16 bytes long.
 Data: <&#248;W M&#246;           > F8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000027E80B0BD20, 16 bytes long.
 Data: <&#216;W M&#246;           > D8 57 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027E80B0B9B0, 16 bytes long.
 Data: <P  M&#246;           > 50 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027E80B0B780, 16 bytes long.
 Data: <0  M&#246;           > 30 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027E80B0BFF0, 16 bytes long.
 Data: <&#224;  M&#246;           > E0 02 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027E80B0B7D0, 16 bytes long.
 Data: <   M&#246;           > 10 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027E80B0B730, 16 bytes long.
 Data: <p  M&#246;           > 70 04 7F 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027E80B0B690, 16 bytes long.
 Data: < &#192;}M&#246;           > 18 C0 7D 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra