Task 38672929

Name test_965-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND8551_0
Workunit 31615041
Created 26 Oct 2026, 0:55:37 UTC
Sent 26 Oct 2026, 0:55:43 UTC
Report deadline 31 Oct 2026, 0:55:43 UTC
Received 27 Oct 2026, 12:05:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613320
Run time 21 min 20 sec
CPU time 19 min 54 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 749.41 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>
12:42:54 (22652): wrapper (7.9.26016): starting
12:42:54 (22652): 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
12:42:55 (22652): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:42:55 (22652): 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
13:03:06 (22652): C:/Windows/system32/cmd.exe exited; CPU time 1194.859375
13:03:06 (22652): 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: 18576417 bytes.
Dumping objects ->
{3835498} normal block at 0x000002864EAD5BD0, 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 0x000002864EAD5E00, 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 0x000002864EAD5CB0, 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 0x000002864EAD6180, 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 0x000002864EAD6110, 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 0x0000028650766670, 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 0x000002864EACDE20, 8 bytes long.
 Data: <  &#246;N&#134;   > 00 00 F6 4E 86 02 00 00 
{3833963} normal block at 0x000002864EACE690, 8 bytes long.
 Data: <0&#216;wP&#134;   > 30 D8 77 50 86 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002864EAC07E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002864EABE980, 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 0x000002864EAD4D90, 16 bytes long.
 Data: <&#168;Y&#173;N&#134;           > A8 59 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002864EAD4ED0, 16 bytes long.
 Data: < Y&#173;N&#134;           > 80 59 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002864EACF730, 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 0x000002864EAD4C50, 16 bytes long.
 Data: <XY&#173;N&#134;           > 58 59 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002864EAD45C0, 16 bytes long.
 Data: <0Y&#173;N&#134;           > 30 59 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002864EAD4660, 16 bytes long.
 Data: < Y&#173;N&#134;           > 08 59 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002864EAD4E80, 16 bytes long.
 Data: <&#224;X&#173;N&#134;           > E0 58 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002864EAD5AF0, 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 0x000002864EAD4BB0, 16 bytes long.
 Data: <8 &#172;N&#134;           > 38 1F AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002864EACF670, 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 0x000002864EAD4AC0, 16 bytes long.
 Data: <  &#172;N&#134;           > 10 1F AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002864EAD47F0, 16 bytes long.
 Data: <&#232; &#172;N&#134;           > E8 1E AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002864EAD49D0, 16 bytes long.
 Data: <&#192; &#172;N&#134;           > C0 1E AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002864EAD44D0, 16 bytes long.
 Data: <  &#172;N&#134;           > 98 1E AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002864EAD4570, 16 bytes long.
 Data: <p &#172;N&#134;           > 70 1E AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002864EAD4480, 16 bytes long.
 Data: <H &#172;N&#134;           > 48 1E AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002864EACFDF0, 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 0x000002864EAD47A0, 16 bytes long.
 Data: <  &#172;N&#134;           > 20 1E AC 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002864EAC1E20, 320 bytes long.
 Data: <&#160;G&#173;N&#134;   &#240;&#253;&#172;N&#134;   > A0 47 AD 4E 86 02 00 00 F0 FD AC 4E 86 02 00 00 
{277} normal block at 0x000002864EAD4610, 16 bytes long.
 Data: <&#192;X&#173;N&#134;           > C0 58 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002864EAD4840, 16 bytes long.
 Data: < X&#173;N&#134;           > 98 58 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002864EACF6D0, 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 0x000002864EAD4B60, 16 bytes long.
 Data: <pX&#173;N&#134;           > 70 58 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002864EACF610, 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 0x000002864EAD4430, 16 bytes long.
 Data: <&#184;W&#173;N&#134;           > B8 57 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002864EAD4520, 16 bytes long.
 Data: < W&#173;N&#134;           > 90 57 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002864EAD4A20, 16 bytes long.
 Data: <hW&#173;N&#134;           > 68 57 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002864EAD42F0, 16 bytes long.
 Data: <@W&#173;N&#134;           > 40 57 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002864EAD4C00, 16 bytes long.
 Data: < W&#173;N&#134;           > 18 57 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002864EAD4D40, 16 bytes long.
 Data: <&#240;V&#173;N&#134;           > F0 56 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002864EAD5010, 16 bytes long.
 Data: < &#222;&#171;N&#134;           > 80 DE AB 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002864EABDE80, 40 bytes long.
 Data: < P&#173;N&#134;   pfvP&#134;   > 10 50 AD 4E 86 02 00 00 70 66 76 50 86 02 00 00 
{263} normal block at 0x000002864EAD4250, 16 bytes long.
 Data: <&#208;V&#173;N&#134;           > D0 56 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002864EAD4390, 16 bytes long.
 Data: <&#168;V&#173;N&#134;           > A8 56 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002864EACF550, 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 0x000002864EAD4A70, 16 bytes long.
 Data: < V&#173;N&#134;           > 80 56 AD 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002864EAD5680, 992 bytes long.
 Data: <pJ&#173;N&#134;   P&#245;&#172;N&#134;   > 70 4A AD 4E 86 02 00 00 50 F5 AC 4E 86 02 00 00 
{95} normal block at 0x000002864EAD0450, 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 0x000002864EACE780, 16 bytes long.
 Data: <p&#252;&#171;N&#134;           > 70 FC AB 4E 86 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002864EABFC70, 40 bytes long.
 Data: < &#231;&#172;N&#134;   P &#173;N&#134;   > 80 E7 AC 4E 86 02 00 00 50 04 AD 4E 86 02 00 00 
{72} normal block at 0x000002864EACDF10, 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 0x000002864EACDB50, 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 0x000002864EACDD30, 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 0x000002864EACDC90, 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 0x000002864EACDE70, 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 0x000002864EACE2D0, 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 0x000002864EACE640, 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 0x000002864EACE0F0, 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 0x000002864EACDBA0, 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 0x000002864EACE550, 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