Task 38665696

Name test_737-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND6583_0
Workunit 31608769
Created 25 Oct 2026, 1:26:35 UTC
Sent 25 Oct 2026, 2:01:16 UTC
Report deadline 30 Oct 2026, 2:01:16 UTC
Received 25 Oct 2026, 8:36:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646363
Run time 6 hours 29 min 39 sec
CPU time 6 hours 13 min 10 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 4,611.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.56 MB
Peak swap size 3.76 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:06:30 (13464): wrapper (7.9.26016): starting
02:06:30 (13464): 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
02:06:35 (13464): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:06:35 (13464): 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 'D:\ProgramData\BOINC\slots\4\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 'D:\ProgramData\BOINC\slots\4\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
08:35:26 (13464): C:/Windows/system32/cmd.exe exited; CPU time 22390.562500
08:35:26 (13464): 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: 522651841 bytes.
Dumping objects ->
{3835471} normal block at 0x0000026D53F689C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x0000026D522B5330, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000026D522B53A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835438} normal block at 0x0000026D522B52C0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000026D522B5250, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835396} normal block at 0x0000026D53F78400, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835383} normal block at 0x0000026D522AFCD0, 8 bytes long.
 Data: <  &#140;Rm   > 00 00 8C 52 6D 02 00 00 
{3833963} normal block at 0x0000026D522AF910, 8 bytes long.
 Data: <pW Tm   > 70 57 00 54 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026D522B1DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026D522A6540, 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 0x0000026D522B6010, 16 bytes long.
 Data: < o+Rm           > 88 6F 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026D522B63D0, 16 bytes long.
 Data: <`o+Rm           > 60 6F 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026D522AE270, 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 0x0000026D522B5ED0, 16 bytes long.
 Data: <8o+Rm           > 38 6F 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026D522B5D90, 16 bytes long.
 Data: < o+Rm           > 10 6F 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026D522B6BA0, 16 bytes long.
 Data: <&#232;n+Rm           > E8 6E 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026D522B6AB0, 16 bytes long.
 Data: <&#192;n+Rm           > C0 6E 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026D522B5560, 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 0x0000026D522B5E80, 16 bytes long.
 Data: <X&#242;)Rm           > 58 F2 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026D522ADD90, 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 0x0000026D522B6060, 16 bytes long.
 Data: <0&#242;)Rm           > 30 F2 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026D522B67E0, 16 bytes long.
 Data: < &#242;)Rm           > 08 F2 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026D522B5F70, 16 bytes long.
 Data: <&#224;&#241;)Rm           > E0 F1 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026D522B6830, 16 bytes long.
 Data: <&#184;&#241;)Rm           > B8 F1 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026D522B6920, 16 bytes long.
 Data: < &#241;)Rm           > 90 F1 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026D522B6790, 16 bytes long.
 Data: <h&#241;)Rm           > 68 F1 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026D522AE150, 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 0x0000026D522B6470, 16 bytes long.
 Data: <@&#241;)Rm           > 40 F1 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026D5229F140, 320 bytes long.
 Data: <pd+Rm   P&#225;*Rm   > 70 64 2B 52 6D 02 00 00 50 E1 2A 52 6D 02 00 00 
{277} normal block at 0x0000026D522B6A60, 16 bytes long.
 Data: <&#160;n+Rm           > A0 6E 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026D522B69C0, 16 bytes long.
 Data: <xn+Rm           > 78 6E 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026D522AE0F0, 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 0x0000026D522B6380, 16 bytes long.
 Data: <Pn+Rm           > 50 6E 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026D522ADC10, 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 0x0000026D522B5E30, 16 bytes long.
 Data: < m+Rm           > 98 6D 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026D522B60B0, 16 bytes long.
 Data: <pm+Rm           > 70 6D 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026D522B6740, 16 bytes long.
 Data: <Hm+Rm           > 48 6D 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026D522B6B50, 16 bytes long.
 Data: < m+Rm           > 20 6D 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026D522B62E0, 16 bytes long.
 Data: <&#248;l+Rm           > F8 6C 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026D522B6B00, 16 bytes long.
 Data: <&#208;l+Rm           > D0 6C 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026D522B66F0, 16 bytes long.
 Data: < T+Rm           > 80 54 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026D522B5480, 40 bytes long.
 Data: <&#240;f+Rm    &#132;&#247;Sm   > F0 66 2B 52 6D 02 00 00 00 84 F7 53 6D 02 00 00 
{263} normal block at 0x0000026D522B5D40, 16 bytes long.
 Data: <&#176;l+Rm           > B0 6C 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026D522B66A0, 16 bytes long.
 Data: < l+Rm           > 88 6C 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026D522AD790, 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 0x0000026D522B6330, 16 bytes long.
 Data: <`l+Rm           > 60 6C 2B 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026D522B6C60, 992 bytes long.
 Data: <0c+Rm    &#215;*Rm   > 30 63 2B 52 6D 02 00 00 90 D7 2A 52 6D 02 00 00 
{95} normal block at 0x0000026D522AE210, 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 0x0000026D522AFA50, 16 bytes long.
 Data: <&#208;&#240;)Rm           > D0 F0 29 52 6D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026D5229F0D0, 40 bytes long.
 Data: <P&#250;*Rm    &#226;*Rm   > 50 FA 2A 52 6D 02 00 00 10 E2 2A 52 6D 02 00 00 
{72} normal block at 0x0000026D522AF8C0, 16 bytes long.
 Data: < &#234;m &#247;           > 80 EA 6D 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026D522AFEB0, 16 bytes long.
 Data: <@&#233;m &#247;           > 40 E9 6D 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026D522AF870, 16 bytes long.
 Data: <&#248;Wj &#247;           > F8 57 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026D522AFAA0, 16 bytes long.
 Data: <&#216;Wj &#247;           > D8 57 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026D522B01D0, 16 bytes long.
 Data: <P j &#247;           > 50 04 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026D522B0040, 16 bytes long.
 Data: <0 j &#247;           > 30 04 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026D522AF6E0, 16 bytes long.
 Data: <&#224; j &#247;           > E0 02 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026D522AFBE0, 16 bytes long.
 Data: <  j &#247;           > 10 04 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026D522AFFA0, 16 bytes long.
 Data: <p j &#247;           > 70 04 6A 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026D522AF5F0, 16 bytes long.
 Data: < &#192;h &#247;           > 18 C0 68 80 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra