Task 38623672

Name p38_2_A27_A31_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND1436_1
Workunit 31574054
Created 21 Apr 2026, 19:32:56 UTC
Sent 21 Apr 2026, 19:32:58 UTC
Report deadline 26 Apr 2026, 19:32:58 UTC
Received 21 Apr 2026, 23:40:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 35 min 14 sec
CPU time 2 hours 35 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.93 MB
Peak swap size 9.99 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:32:00 (28848): wrapper (7.9.26016): starting
22:32:00 (28848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
22:32:01 (28848): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:32:01 (28848): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
01:39:09 (28848): C:/Windows/system32/cmd.exe exited; CPU time 9314.718750
01:39:09 (28848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 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: 186339347 bytes.
Dumping objects ->
{3835638} normal block at 0x00000208E965E600, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000208E965DDB0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x00000208E7A65D30, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x00000208E7A65CC0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x00000208E7A660B0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x00000208E96A6330, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x00000208E96BA310, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835549} normal block at 0x00000208E7A5DC20, 8 bytes long.
 Data: <  &#158;&#231;    > 00 00 9E E7 08 02 00 00 
{3834728} normal block at 0x00000208E96BA510, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000208E7A5DB80, 8 bytes long.
 Data: <&#192;&#225;[&#233;    > C0 E1 5B E9 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000208E7A51DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000208E7A4C960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000208E7A66BB0, 16 bytes long.
 Data: <&#184;w&#166;&#231;            > B8 77 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208E7A66890, 16 bytes long.
 Data: < w&#166;&#231;            > 90 77 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000208E7A618F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000208E7A672E0, 16 bytes long.
 Data: <hw&#166;&#231;            > 68 77 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000208E7A66B10, 16 bytes long.
 Data: <@w&#166;&#231;            > 40 77 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208E7A66520, 16 bytes long.
 Data: < w&#166;&#231;            > 18 77 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208E7A67240, 16 bytes long.
 Data: <&#240;v&#166;&#231;            > F0 76 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208E7A65DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000208E7A671A0, 16 bytes long.
 Data: <8&#255;&#164;&#231;            > 38 FF A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208E7A612F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000208E7A67290, 16 bytes long.
 Data: < &#255;&#164;&#231;            > 10 FF A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000208E7A66AC0, 16 bytes long.
 Data: <&#232;&#254;&#164;&#231;            > E8 FE A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208E7A664D0, 16 bytes long.
 Data: <&#192;&#254;&#164;&#231;            > C0 FE A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208E7A66C00, 16 bytes long.
 Data: < &#254;&#164;&#231;            > 98 FE A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208E7A66570, 16 bytes long.
 Data: <p&#254;&#164;&#231;            > 70 FE A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208E7A67150, 16 bytes long.
 Data: <H&#254;&#164;&#231;            > 48 FE A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208E7A61230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000208E7A669D0, 16 bytes long.
 Data: < &#254;&#164;&#231;            > 20 FE A4 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208E7A4FE20, 320 bytes long.
 Data: <&#208;i&#166;&#231;    0 &#166;&#231;    > D0 69 A6 E7 08 02 00 00 30 12 A6 E7 08 02 00 00 
{272} normal block at 0x00000208E7A66E30, 16 bytes long.
 Data: <&#208;v&#166;&#231;            > D0 76 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208E7A670B0, 16 bytes long.
 Data: <&#168;v&#166;&#231;            > A8 76 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208E7A61890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000208E7A66CA0, 16 bytes long.
 Data: < v&#166;&#231;            > 80 76 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208E7A611D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000208E7A667A0, 16 bytes long.
 Data: <&#200;u&#166;&#231;            > C8 75 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208E7A66A70, 16 bytes long.
 Data: <&#160;u&#166;&#231;            > A0 75 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208E7A66ED0, 16 bytes long.
 Data: <xu&#166;&#231;            > 78 75 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208E7A66930, 16 bytes long.
 Data: <Pu&#166;&#231;            > 50 75 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208E7A66C50, 16 bytes long.
 Data: <(u&#166;&#231;            > 28 75 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208E7A66840, 16 bytes long.
 Data: < u&#166;&#231;            > 00 75 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208E7A66980, 16 bytes long.
 Data: <pb&#166;&#231;            > 70 62 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208E7A66270, 40 bytes long.
 Data: < i&#166;&#231;    0cj&#233;    > 80 69 A6 E7 08 02 00 00 30 63 6A E9 08 02 00 00 
{258} normal block at 0x00000208E7A671F0, 16 bytes long.
 Data: <&#224;t&#166;&#231;            > E0 74 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000208E7A666B0, 16 bytes long.
 Data: <&#184;t&#166;&#231;            > B8 74 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000208E7A60D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000208E7A66DE0, 16 bytes long.
 Data: < t&#166;&#231;            > 90 74 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000208E7A67490, 992 bytes long.
 Data: <&#224;m&#166;&#231;    P &#166;&#231;    > E0 6D A6 E7 08 02 00 00 50 0D A6 E7 08 02 00 00 
{90} normal block at 0x00000208E7A610B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000208E7A5CFF0, 16 bytes long.
 Data: <  &#166;&#231;            > 10 08 A6 E7 08 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000208E7A60810, 40 bytes long.
 Data: <&#240;&#207;&#165;&#231;    &#176; &#166;&#231;    > F0 CF A5 E7 08 02 00 00 B0 10 A6 E7 08 02 00 00 
{67} normal block at 0x00000208E7A5D7C0, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208E7A5D9F0, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208E7A5D770, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208E7A5D590, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000208E7A5DAE0, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208E7A5CFA0, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208E7A5D680, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000208E7A5D950, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000208E7A5D8B0, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000208E7A5DA90, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra