Task 38630083

Name MCL1_RE_A33_A38_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND4552_0
Workunit 31579434
Created 25 Apr 2026, 10:14:46 UTC
Sent 25 Apr 2026, 10:14:49 UTC
Report deadline 30 Apr 2026, 10:14:49 UTC
Received 25 Apr 2026, 16:11:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621622
Run time 5 hours 29 min 3 sec
CPU time 4 hours 54 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,176.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.06 MB
Peak swap size 6.51 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:43:29 (8768): wrapper (7.9.26016): starting
13:43:29 (8768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
13:43:32 (8768): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:43:32 (8768): 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
19:11:04 (8768): C:/Windows/system32/cmd.exe exited; CPU time 17686.109375
19:11:04 (8768): 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: 278923847 bytes.
Dumping objects ->
{3835300} normal block at 0x0000019142FF90E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000019142FF9700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000019142FF9770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835267} normal block at 0x0000019141280050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000019141280670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835225} normal block at 0x000001914300AC80, 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) : {3835212} normal block at 0x000001914127DC90, 8 bytes long.
 Data: <  sA&#145;   > 00 00 73 41 91 01 00 00 
{3833965} normal block at 0x000001914127D6F0, 8 bytes long.
 Data: <@G C&#145;   > 40 47 06 43 91 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001914126FCC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019141271E80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000019141285420, 16 bytes long.
 Data: <xe(A&#145;           > 78 65 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000191412859C0, 16 bytes long.
 Data: <Pe(A&#145;           > 50 65 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019141280B20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000019141285560, 16 bytes long.
 Data: <(e(A&#145;           > 28 65 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019141285E70, 16 bytes long.
 Data: < e(A&#145;           > 00 65 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019141285DD0, 16 bytes long.
 Data: <&#216;d(A&#145;           > D8 64 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019141285E20, 16 bytes long.
 Data: <&#176;d(A&#145;           > B0 64 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019141280280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000019141285D80, 16 bytes long.
 Data: <H&#250;&A&#145;           > 48 FA 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000191412816C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000019141285650, 16 bytes long.
 Data: < &#250;&A&#145;           > 20 FA 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019141285740, 16 bytes long.
 Data: <&#248;&#249;&A&#145;           > F8 F9 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019141286140, 16 bytes long.
 Data: <&#208;&#249;&A&#145;           > D0 F9 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019141285D30, 16 bytes long.
 Data: <&#168;&#249;&A&#145;           > A8 F9 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019141285510, 16 bytes long.
 Data: < &#249;&A&#145;           > 80 F9 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019141285F60, 16 bytes long.
 Data: <X&#249;&A&#145;           > 58 F9 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019141280EE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000191412853D0, 16 bytes long.
 Data: <0&#249;&A&#145;           > 30 F9 26 41 91 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001914126F930, 320 bytes long.
 Data: <&#208;S(A&#145;   &#224; (A&#145;   > D0 53 28 41 91 01 00 00 E0 0E 28 41 91 01 00 00 
{278} normal block at 0x00000191412857E0, 16 bytes long.
 Data: < d(A&#145;           > 90 64 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019141285830, 16 bytes long.
 Data: <hd(A&#145;           > 68 64 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019141281660, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000019141285FB0, 16 bytes long.
 Data: <@d(A&#145;           > 40 64 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019141281600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000019141285CE0, 16 bytes long.
 Data: < c(A&#145;           > 88 63 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019141285B00, 16 bytes long.
 Data: <`c(A&#145;           > 60 63 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019141285600, 16 bytes long.
 Data: <8c(A&#145;           > 38 63 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019141285970, 16 bytes long.
 Data: < c(A&#145;           > 10 63 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019141285C40, 16 bytes long.
 Data: <&#232;b(A&#145;           > E8 62 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019141285380, 16 bytes long.
 Data: <&#192;b(A&#145;           > C0 62 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019141285B50, 16 bytes long.
 Data: <  (A&#145;           > 90 05 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019141280590, 40 bytes long.
 Data: <P[(A&#145;    &#172; C&#145;   > 50 5B 28 41 91 01 00 00 80 AC 00 43 91 01 00 00 
{264} normal block at 0x0000019141285920, 16 bytes long.
 Data: <&#160;b(A&#145;           > A0 62 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019141285EC0, 16 bytes long.
 Data: <xb(A&#145;           > 78 62 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019141280E20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000019141286190, 16 bytes long.
 Data: <Pb(A&#145;           > 50 62 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019141286250, 992 bytes long.
 Data: < a(A&#145;     (A&#145;   > 90 61 28 41 91 01 00 00 20 0E 28 41 91 01 00 00 
{96} normal block at 0x0000019141281180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001914127D380, 16 bytes long.
 Data: <` (A&#145;           > 60 03 28 41 91 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000019141280360, 40 bytes long.
 Data: < &#211;'A&#145;     (A&#145;   > 80 D3 27 41 91 01 00 00 80 11 28 41 91 01 00 00 
{73} normal block at 0x000001914127D4C0, 16 bytes long.
 Data: < &#234;&#203;&#231;&#246;           > 80 EA CB E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001914127D8D0, 16 bytes long.
 Data: <@&#233;&#203;&#231;&#246;           > 40 E9 CB E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001914127D5B0, 16 bytes long.
 Data: <&#248;W&#200;&#231;&#246;           > F8 57 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001914127DC40, 16 bytes long.
 Data: <&#216;W&#200;&#231;&#246;           > D8 57 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001914127DB50, 16 bytes long.
 Data: <P &#200;&#231;&#246;           > 50 04 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001914127DCE0, 16 bytes long.
 Data: <0 &#200;&#231;&#246;           > 30 04 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001914127D970, 16 bytes long.
 Data: <&#224; &#200;&#231;&#246;           > E0 02 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001914127D560, 16 bytes long.
 Data: <  &#200;&#231;&#246;           > 10 04 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001914127CF20, 16 bytes long.
 Data: <p &#200;&#231;&#246;           > 70 04 C8 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001914127D060, 16 bytes long.
 Data: < &#192;&#198;&#231;&#246;           > 18 C0 C6 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra