Task 38688826

Name test_956-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND5900_1
Workunit 31625274
Created 28 Oct 2026, 16:25:26 UTC
Sent 28 Oct 2026, 16:25:32 UTC
Report deadline 2 Nov 2026, 16:25:32 UTC
Received 28 Oct 2026, 16:47:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650591
Run time 20 min 22 sec
CPU time 19 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.98 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:26:47 (3484): wrapper (7.9.26016): starting
17:26:47 (3484): 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
17:26:49 (3484): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:26:49 (3484): 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 'G:\BOINC\DATA\slots\24\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 'G:\BOINC\DATA\slots\24\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
17:46:16 (3484): C:/Windows/system32/cmd.exe exited; CPU time 1143.734375
17:46:16 (3484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 19273193 bytes.
Dumping objects ->
{3835187} normal block at 0x000001B5A1CC8D90, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835176} normal block at 0x000001B5A3953E70, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835165} normal block at 0x000001B5A3954890, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835154} normal block at 0x000001B5A3954050, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835143} normal block at 0x000001B5A39540B0, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835112} normal block at 0x000001B5A1CC8D20, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835099} normal block at 0x000001B5A1CC23E0, 8 bytes long.
 Data: <  &#197; &#181;   > 00 00 C5 A1 B5 01 00 00 
{3833951} normal block at 0x000001B5A1CC1850, 8 bytes long.
 Data: <&#224;&#150; &#163;&#181;   > E0 96 99 A3 B5 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B5A1CBCAD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B5A1CB6420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001B5A1CC9B30, 16 bytes long.
 Data: <X&#170;&#204; &#181;           > 58 AA CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B5A1CC9950, 16 bytes long.
 Data: <0&#170;&#204; &#181;           > 30 AA CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B5A1CC5AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001B5A1CCA080, 16 bytes long.
 Data: < &#170;&#204; &#181;           > 08 AA CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B5A1CC9A90, 16 bytes long.
 Data: <&#224;&#169;&#204; &#181;           > E0 A9 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B5A1CC9F40, 16 bytes long.
 Data: <&#184;&#169;&#204; &#181;           > B8 A9 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B5A1CC9C70, 16 bytes long.
 Data: < &#169;&#204; &#181;           > 90 A9 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B5A1CC9030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001B5A1CCA670, 16 bytes long.
 Data: <&#200;&#239;&#202; &#181;           > C8 EF CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B5A1CC5A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001B5A1CCA1C0, 16 bytes long.
 Data: <&#160;&#239;&#202; &#181;           > A0 EF CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B5A1CC9900, 16 bytes long.
 Data: <x&#239;&#202; &#181;           > 78 EF CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B5A1CC9860, 16 bytes long.
 Data: <P&#239;&#202; &#181;           > 50 EF CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B5A1CC99F0, 16 bytes long.
 Data: <(&#239;&#202; &#181;           > 28 EF CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B5A1CCA170, 16 bytes long.
 Data: < &#239;&#202; &#181;           > 00 EF CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B5A1CCA620, 16 bytes long.
 Data: <&#216;&#238;&#202; &#181;           > D8 EE CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B5A1CC5110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001B5A1CC9E50, 16 bytes long.
 Data: <&#176;&#238;&#202; &#181;           > B0 EE CA A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B5A1CAEEB0, 320 bytes long.
 Data: <P&#158;&#204; &#181;    Q&#204; &#181;   > 50 9E CC A1 B5 01 00 00 10 51 CC A1 B5 01 00 00 
{271} normal block at 0x000001B5A1CCA5D0, 16 bytes long.
 Data: <p&#169;&#204; &#181;           > 70 A9 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B5A1CCA030, 16 bytes long.
 Data: <H&#169;&#204; &#181;           > 48 A9 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B5A1CC5710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001B5A1CC9E00, 16 bytes long.
 Data: < &#169;&#204; &#181;           > 20 A9 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B5A1CC4F30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001B5A1CC9EF0, 16 bytes long.
 Data: <h&#168;&#204; &#181;           > 68 A8 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B5A1CCA530, 16 bytes long.
 Data: <@&#168;&#204; &#181;           > 40 A8 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B5A1CCA4E0, 16 bytes long.
 Data: < &#168;&#204; &#181;           > 18 A8 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B5A1CC9AE0, 16 bytes long.
 Data: <&#240;&#167;&#204; &#181;           > F0 A7 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B5A1CC9FE0, 16 bytes long.
 Data: <&#200;&#167;&#204; &#181;           > C8 A7 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B5A1CCA120, 16 bytes long.
 Data: <&#160;&#167;&#204; &#181;           > A0 A7 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B5A1CC9C20, 16 bytes long.
 Data: <p&#142;&#204; &#181;           > 70 8E CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B5A1CC8E70, 40 bytes long.
 Data: < &#156;&#204; &#181;    &#141;&#204; &#181;   > 20 9C CC A1 B5 01 00 00 20 8D CC A1 B5 01 00 00 
{257} normal block at 0x000001B5A1CC9EA0, 16 bytes long.
 Data: < &#167;&#204; &#181;           > 80 A7 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B5A1CCA3A0, 16 bytes long.
 Data: <X&#167;&#204; &#181;           > 58 A7 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B5A1CC4E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001B5A1CCA0D0, 16 bytes long.
 Data: <0&#167;&#204; &#181;           > 30 A7 CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B5A1CCA730, 992 bytes long.
 Data: <&#208;&#160;&#204; &#181;    N&#204; &#181;   > D0 A0 CC A1 B5 01 00 00 10 4E CC A1 B5 01 00 00 
{89} normal block at 0x000001B5A1CC5C50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001B5A1CC1A80, 16 bytes long.
 Data: <&#192;L&#204; &#181;           > C0 4C CC A1 B5 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001B5A1CC4CC0, 40 bytes long.
 Data: <  &#204; &#181;   P\&#204; &#181;   > 80 1A CC A1 B5 01 00 00 50 5C CC A1 B5 01 00 00 
{66} normal block at 0x000001B5A1CC1710, 16 bytes long.
 Data: < &#234;@&#240;&#247;           > 80 EA 40 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B5A1CC2020, 16 bytes long.
 Data: <@&#233;@&#240;&#247;           > 40 E9 40 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B5A1CC1DF0, 16 bytes long.
 Data: <&#248;W=&#240;&#247;           > F8 57 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B5A1CC1F80, 16 bytes long.
 Data: <&#216;W=&#240;&#247;           > D8 57 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B5A1CC18F0, 16 bytes long.
 Data: <P =&#240;&#247;           > 50 04 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B5A1CC1F30, 16 bytes long.
 Data: <0 =&#240;&#247;           > 30 04 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B5A1CC1BC0, 16 bytes long.
 Data: <&#224; =&#240;&#247;           > E0 02 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B5A1CC24D0, 16 bytes long.
 Data: <  =&#240;&#247;           > 10 04 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B5A1CC20C0, 16 bytes long.
 Data: <p =&#240;&#247;           > 70 04 3D F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B5A1CC17B0, 16 bytes long.
 Data: < &#192;;&#240;&#247;           > 18 C0 3B F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra